CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-311.339591
Energy at 298.15K	-311.355170
HF Energy	-310.239622
Nuclear repulsion energy	315.188879

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3022	38.49
2	A₁	3136	2945	43.64
3	A₁	3117	2927	17.65
4	A₁	3050	2864	94.30
5	A₁	1576	1480	0.77
6	A₁	1553	1459	7.81
7	A₁	1540	1447	0.23
8	A₁	1484	1394	0.03
9	A₁	1459	1370	2.47
10	A₁	1368	1284	1.32
11	A₁	1204	1130	1.76
12	A₁	1101	1034	5.73
13	A₁	1021	959	20.47
14	A₁	949	891	7.26
15	A₁	442	415	0.95
16	A₁	323	304	0.49
17	A₁	106	100	0.18
18	A₂	3212	3017	0.00
19	A₂	3190	2996	0.00
20	A₂	3098	2909	0.00
21	A₂	1547	1453	0.00
22	A₂	1339	1257	0.00
23	A₂	1291	1212	0.00
24	A₂	1201	1128	0.00
25	A₂	918	862	0.00
26	A₂	782	734	0.00
27	A₂	240	226	0.00
28	A₂	129	122	0.00
29	A₂	64	60	0.00
30	B₁	3213	3017	104.49
31	B₁	3190	2996	4.78
32	B₁	3093	2905	93.66
33	B₁	1548	1453	15.91
34	B₁	1343	1261	0.56
35	B₁	1299	1220	1.78
36	B₁	1227	1152	6.92
37	B₁	931	874	2.57
38	B₁	785	737	1.37
39	B₁	244	229	0.42
40	B₁	151	142	7.04
41	B₁	56	52	0.25
42	B₂	3217	3022	19.34
43	B₂	3136	2945	1.19
44	B₂	3117	2927	42.81
45	B₂	3043	2858	12.12
46	B₂	1562	1467	9.07
47	B₂	1552	1458	1.19
48	B₂	1539	1446	1.34
49	B₂	1459	1370	2.28
50	B₂	1442	1354	39.55
51	B₂	1352	1270	15.20
52	B₂	1177	1105	190.48
53	B₂	1157	1086	23.30
54	B₂	1089	1023	1.14
55	B₂	926	870	0.99
56	B₂	523	491	5.28
57	B₂	257	241	0.93

Unscaled Zero Point Vibrational Energy (zpe) 43639.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 40985.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**

A	B	C
0.45181	0.02665	0.02589

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.411
C2	0.000	1.180	-0.385
C3	0.000	-1.180	-0.385
C4	0.000	2.382	0.533
C5	0.000	-2.382	0.533
C6	0.000	3.692	-0.247
C7	0.000	-3.692	-0.247
H8	0.886	1.192	-1.032
H9	-0.886	1.192	-1.032
H10	-0.886	-1.192	-1.032
H11	0.886	-1.192	-1.032
H12	0.877	2.325	1.178
H13	-0.877	2.325	1.178
H14	-0.877	-2.325	1.178
H15	0.877	-2.325	1.178
H16	0.000	4.547	0.425
H17	-0.881	3.768	-0.884
H18	0.881	3.768	-0.884
H19	0.000	-4.547	0.425
H20	0.881	-3.768	-0.884
H21	-0.881	-3.768	-0.884

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4226	1.4226	2.3855	2.3855	3.7498	3.7498	2.0706	2.0706	2.0706	2.0706	2.6007	2.6007	2.6007	2.6007	4.5474	4.0806	4.0806	4.5474	4.0806	4.0806
C2	1.4226		2.3591	1.5132	3.6783	2.5158	4.8731	1.0978	1.0978	2.6129	2.6129	2.1269	2.1269	3.9360	3.9360	3.4638	2.7797	2.7797	5.7839	5.0502	5.0502
C3	1.4226	2.3591		3.6783	1.5132	4.8731	2.5158	2.6129	2.6129	1.0978	1.0978	3.9360	3.9360	2.1269	2.1269	5.7839	5.0502	5.0502	3.4638	2.7797	2.7797
C4	2.3855	1.5132	3.6783		4.7647	1.5245	6.1240	2.1574	2.1574	4.0013	4.0013	1.0903	1.0903	4.8314	4.8314	2.1678	2.1694	2.1694	6.9306	6.3729	6.3729
C5	2.3855	3.6783	1.5132	4.7647		6.1240	1.5245	4.0013	4.0013	2.1574	2.1574	4.8314	4.8314	1.0903	1.0903	6.9306	6.3729	6.3729	2.1678	2.1694	2.1694
C6	3.7498	2.5158	4.8731	1.5245	6.1240		7.3832	2.7661	2.7661	5.0247	5.0247	2.1611	2.1611	6.2450	6.2450	1.0884	1.0898	1.0898	8.2664	7.5385	7.5385
C7	3.7498	4.8731	2.5158	6.1240	1.5245	7.3832		5.0247	5.0247	2.7661	2.7661	6.2450	6.2450	2.1611	2.1611	8.2664	7.5385	7.5385	1.0884	1.0898	1.0898
H8	2.0706	1.0978	2.6129	2.1574	4.0013	2.7661	5.0247		1.7730	2.9704	2.3833	2.4837	3.0464	4.5124	4.1533	3.7643	3.1280	2.5807	5.9871	4.9619	5.2674
H9	2.0706	1.0978	2.6129	2.1574	4.0013	2.7661	5.0247	1.7730		2.3833	2.9704	3.0464	2.4837	4.1533	4.5124	3.7643	2.5807	3.1280	5.9871	5.2674	4.9619
H10	2.0706	2.6129	1.0978	4.0013	2.1574	5.0247	2.7661	2.9704	2.3833		1.7730	4.5124	4.1533	2.4837	3.0464	5.9871	4.9619	5.2674	3.7643	3.1280	2.5807
H11	2.0706	2.6129	1.0978	4.0013	2.1574	5.0247	2.7661	2.3833	2.9704	1.7730		4.1533	4.5124	3.0464	2.4837	5.9871	5.2674	4.9619	3.7643	2.5807	3.1280
H12	2.6007	2.1269	3.9360	1.0903	4.8314	2.1611	6.2450	2.4837	3.0464	4.5124	4.1533		1.7549	4.9698	4.6496	2.5054	3.0706	2.5171	6.9688	6.4324	6.6685
H13	2.6007	2.1269	3.9360	1.0903	4.8314	2.1611	6.2450	3.0464	2.4837	4.1533	4.5124	1.7549		4.6496	4.9698	2.5054	2.5171	3.0706	6.9688	6.6685	6.4324
H14	2.6007	3.9360	2.1269	4.8314	1.0903	6.2450	2.1611	4.5124	4.1533	2.4837	3.0464	4.9698	4.6496		1.7549	6.9688	6.4324	6.6685	2.5054	3.0706	2.5171
H15	2.6007	3.9360	2.1269	4.8314	1.0903	6.2450	2.1611	4.1533	4.5124	3.0464	2.4837	4.6496	4.9698	1.7549		6.9688	6.6685	6.4324	2.5054	2.5171	3.0706
H16	4.5474	3.4638	5.7839	2.1678	6.9306	1.0884	8.2664	3.7643	3.7643	5.9871	5.9871	2.5054	2.5054	6.9688	6.9688		1.7600	1.7600	9.0948	8.4639	8.4639
H17	4.0806	2.7797	5.0502	2.1694	6.3729	1.0898	7.5385	3.1280	2.5807	4.9619	5.2674	3.0706	2.5171	6.4324	6.6685	1.7600		1.7624	8.4639	7.7395	7.5362
H18	4.0806	2.7797	5.0502	2.1694	6.3729	1.0898	7.5385	2.5807	3.1280	5.2674	4.9619	2.5171	3.0706	6.6685	6.4324	1.7600	1.7624		8.4639	7.5362	7.7395
H19	4.5474	5.7839	3.4638	6.9306	2.1678	8.2664	1.0884	5.9871	5.9871	3.7643	3.7643	6.9688	6.9688	2.5054	2.5054	9.0948	8.4639	8.4639		1.7600	1.7600
H20	4.0806	5.0502	2.7797	6.3729	2.1694	7.5385	1.0898	4.9619	5.2674	3.1280	2.5807	6.4324	6.6685	3.0706	2.5171	8.4639	7.7395	7.5362	1.7600		1.7624
H21	4.0806	5.0502	2.7797	6.3729	2.1694	7.5385	1.0898	5.2674	4.9619	2.5807	3.1280	6.6685	6.4324	2.5171	3.0706	8.4639	7.5362	7.7395	1.7600	1.7624

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.659	O1	C2	H8	109.806
O1	C2	H9	109.806	O1	C3	C5	108.659
O1	C3	H10	109.806	O1	C3	H11	109.806
C2	O1	C3	112.023	C2	C4	C6	111.832
C2	C4	H12	108.466	C2	C4	H13	108.466
C3	C5	C7	111.832	C3	C5	H14	108.466
C3	C5	H15	108.466	C4	C2	H8	110.430
C4	C2	H9	110.430	C4	C6	H16	111.028
C4	C6	H17	111.073	C4	C6	H18	111.073
C5	C3	H10	110.430	C5	C3	H11	110.430
C5	C7	H19	111.028	C5	C7	H20	111.073
C5	C7	H21	111.073	C6	C4	H12	110.377
C6	C4	H13	110.377	C7	C5	H14	110.377
C7	C5	H15	110.377	H8	C2	H9	107.704
H10	C3	H11	107.704	H12	C4	H13	107.180
H14	C5	H15	107.180	H16	C6	H17	107.803
H16	C6	H18	107.803	H17	C6	H18	107.912
H19	C7	H20	107.803	H19	C7	H21	107.803
H20	C7	H21	107.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-311.341003
Energy at 298.15K	-311.356826
HF Energy	-310.239363
Nuclear repulsion energy	326.138026

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3036	6.71
2	A	3208	3013	47.31
3	A	3177	2984	10.71
4	A	3121	2931	3.36
5	A	3119	2929	13.74
6	A	3100	2911	1.89
7	A	3050	2865	104.17
8	A	1572	1476	1.95
9	A	1555	1461	6.09
10	A	1542	1448	5.19
11	A	1522	1429	0.53
12	A	1477	1387	2.89
13	A	1454	1366	1.23
14	A	1412	1326	0.21
15	A	1338	1257	1.87
16	A	1287	1209	0.05
17	A	1204	1131	5.42
18	A	1169	1098	7.14
19	A	1119	1051	9.01
20	A	971	912	8.03
21	A	940	883	7.99
22	A	933	876	1.26
23	A	768	722	0.77
24	A	488	458	0.03
25	A	337	316	0.33
26	A	278	261	0.41
27	A	167	157	0.07
28	A	113	106	0.08
29	A	42	40	0.00
30	B	3233	3036	37.94
31	B	3208	3013	31.14
32	B	3177	2984	26.46
33	B	3121	2931	69.14
34	B	3119	2929	66.38
35	B	3096	2908	75.30
36	B	3043	2858	12.22
37	B	1556	1462	1.79
38	B	1554	1459	9.58
39	B	1541	1447	10.73
40	B	1521	1429	5.61
41	B	1456	1368	11.96
42	B	1427	1341	25.23
43	B	1404	1318	28.06
44	B	1330	1250	1.47
45	B	1298	1219	5.97
46	B	1209	1136	7.30
47	B	1183	1111	149.39
48	B	1142	1072	11.95
49	B	1053	989	40.78
50	B	957	899	1.11
51	B	911	856	0.15
52	B	803	754	1.24
53	B	508	477	1.63
54	B	328	308	0.48
55	B	231	217	1.88
56	B	164	154	5.51
57	B	79	74	2.06

Unscaled Zero Point Vibrational Energy (zpe) 43671.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 41016.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**

A	B	C
0.17818	0.03771	0.03564

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.111
C2	0.001	1.181	0.904
C3	-0.001	-1.181	0.904
C4	0.000	2.378	-0.023
C5	0.000	-2.378	-0.023
C6	-1.242	2.436	-0.903
C7	1.242	-2.436	-0.903
H8	-0.888	1.194	1.549
H9	0.887	1.190	1.551
H10	0.888	-1.194	1.549
H11	-0.887	-1.190	1.551
H12	0.899	2.337	-0.640
H13	0.072	3.280	0.590
H14	-0.899	-2.337	-0.640
H15	-0.072	-3.280	0.590
H16	-1.223	3.313	-1.548
H17	-1.308	1.550	-1.529
H18	-2.144	2.488	-0.292
H19	1.223	-3.313	-1.548
H20	1.308	-1.550	-1.529
H21	2.144	-2.488	-0.292

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4229	1.4229	2.3818	2.3818	2.9161	2.9161	2.0694	2.0684	2.0694	2.0684	2.6138	3.3153	2.6138	3.3153	3.9017	2.6078	3.3091	3.9017	2.6078	3.3091
C2	1.4229		2.3624	1.5138	3.6780	2.5268	4.2294	1.0984	1.0968	2.6162	2.6138	2.1272	2.1231	3.9460	4.4726	3.4723	2.7874	2.7825	5.2634	3.8838	4.4144
C3	1.4229	2.3624		3.6780	1.5138	4.2294	2.5268	2.6162	2.6138	1.0984	1.0968	3.9460	4.4726	2.1272	2.1231	5.2634	3.8838	4.4144	3.4723	2.7874	2.7825
C4	2.3818	1.5138	3.6780		4.7561	1.5230	5.0490	2.1585	2.1621	4.0025	3.9997	1.0911	1.0925	4.8392	5.6913	2.1670	2.1600	2.1637	6.0175	4.4052	5.3244
C5	2.3818	3.6780	1.5138	4.7561		5.0490	1.5230	4.0025	3.9997	2.1585	2.1621	4.8392	5.6913	1.0911	1.0925	6.0175	4.4052	5.3244	2.1670	2.1600	2.1637
C6	2.9161	2.5268	4.2294	1.5230	5.0490		5.4687	2.7707	3.4792	4.8708	4.3929	2.1590	2.1598	4.7924	6.0223	1.0890	1.0872	1.0904	6.2884	4.7730	6.0071
C7	2.9161	4.2294	2.5268	5.0490	1.5230	5.4687		4.8708	4.3929	2.7707	3.4792	4.7924	6.0223	2.1590	2.1598	6.2884	4.7730	6.0071	1.0890	1.0872	1.0904
H8	2.0694	1.0984	2.6162	2.1585	4.0025	2.7707	4.8708		1.7750	2.9764	2.3847	3.0476	2.4878	4.1544	4.6479	3.7671	3.1263	2.5771	5.8619	4.6715	5.1130
H9	2.0684	1.0968	2.6138	2.1621	3.9997	3.4792	4.3929	1.7750		2.3847	2.9691	2.4728	2.4402	4.5200	4.6717	4.3084	3.7991	3.7776	5.4770	4.1437	4.3023
H10	2.0694	2.6162	1.0984	4.0025	2.1585	4.8708	2.7707	2.9764	2.3847		1.7750	4.1544	4.6479	3.0476	2.4878	5.8619	4.6715	5.1130	3.7671	3.1263	2.5771
H11	2.0684	2.6138	1.0968	3.9997	2.1621	4.3929	3.4792	2.3847	2.9691	1.7750		4.5200	4.6717	2.4728	2.4402	5.4770	4.1437	4.3023	4.3084	3.7991	3.7776
H12	2.6138	2.1272	3.9460	1.0911	4.8392	2.1590	4.7924	3.0476	2.4728	4.1544	4.5200		1.7567	5.0074	5.8309	2.5059	2.5061	3.0664	5.7315	4.0077	4.9951
H13	3.3153	2.1231	4.4726	1.0925	5.6913	2.1598	6.0223	2.4878	2.4402	4.6479	4.6717	1.7567		5.8309	6.5611	2.4995	3.0636	2.5128	7.0258	5.4167	6.1921
H14	2.6138	3.9460	2.1272	4.8392	1.0911	4.7924	2.1590	4.1544	4.5200	3.0476	2.4728	5.0074	5.8309		1.7567	5.7315	4.0077	4.9951	2.5059	2.5061	3.0664
H15	3.3153	4.4726	2.1231	5.6913	1.0925	6.0223	2.1598	4.6479	4.6717	2.4878	2.4402	5.8309	6.5611	1.7567		7.0258	5.4167	6.1921	2.4995	3.0636	2.5128
H16	3.9017	3.4723	5.2634	2.1670	6.0175	1.0890	6.2884	3.7671	4.3084	5.8619	5.4770	2.5059	2.4995	5.7315	7.0258		1.7656	1.7623	7.0631	5.4821	6.8240
H17	2.6078	2.7874	3.8838	2.1600	4.4052	1.0872	4.7730	3.1263	3.7991	4.6715	4.1437	2.5061	3.0636	4.0077	5.4167	1.7656		1.7629	5.4821	4.0561	5.4544
H18	3.3091	2.7825	4.4144	2.1637	5.3244	1.0904	6.0071	2.5771	3.7776	5.1130	4.3023	3.0664	2.5128	4.9951	6.1921	1.7623	1.7629		6.8240	5.4544	6.5690
H19	3.9017	5.2634	3.4723	6.0175	2.1670	6.2884	1.0890	5.8619	5.4770	3.7671	4.3084	5.7315	7.0258	2.5059	2.4995	7.0631	5.4821	6.8240		1.7656	1.7623
H20	2.6078	3.8838	2.7874	4.4052	2.1600	4.7730	1.0872	4.6715	4.1437	3.1263	3.7991	4.0077	5.4167	2.5061	3.0636	5.4821	4.0561	5.4544	1.7656		1.7629
H21	3.3091	4.4144	2.7825	5.3244	2.1637	6.0071	1.0904	5.1130	4.3023	2.5771	3.7776	4.9951	6.1921	3.0664	2.5128	6.8240	5.4544	6.5690	1.7623	1.7629

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.354	O1	C2	H8	109.654
O1	C2	H9	109.668	O1	C3	C5	108.354
O1	C3	H10	109.654	O1	C3	H11	109.668
C2	O1	C3	112.224	C2	C4	C6	112.620
C2	C4	H12	108.403	C2	C4	H13	108.004
C3	C5	C7	112.620	C3	C5	H14	108.403
C3	C5	H15	108.004	C4	C2	H8	110.437
C4	C2	H9	110.808	C4	C6	H16	111.029
C4	C6	H17	110.571	C4	C6	H18	110.677
C5	C3	H10	110.437	C5	C3	H11	110.808
C5	C7	H19	111.029	C5	C7	H20	110.571
C5	C7	H21	110.677	C6	C4	H12	110.267
C6	C4	H13	110.240	C7	C5	H14	110.267
C7	C5	H15	110.240	H8	C2	H9	107.913
H10	C3	H11	107.913	H12	C4	H13	107.121
H14	C5	H15	107.121	H16	C6	H17	108.445
H16	C6	H18	107.916	H17	C6	H18	108.098
H19	C7	H20	108.445	H19	C7	H21	107.916
H20	C7	H21	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)