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 MP3=FULL/6-31G*

	hartrees
Energy at 0K	-311.270170
Energy at 298.15K	-311.285847
HF Energy	-310.212647
Nuclear repulsion energy	314.986258

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	2988	39.85
2	A₁	3114	2922	40.31
3	A₁	3099	2908	13.98
4	A₁	3032	2845	72.84
5	A₁	1601	1503	0.53
6	A₁	1571	1474	7.76
7	A₁	1558	1461	0.00
8	A₁	1513	1420	0.40
9	A₁	1478	1387	2.10
10	A₁	1386	1300	2.48
11	A₁	1219	1144	2.93
12	A₁	1114	1045	7.08
13	A₁	1052	987	16.41
14	A₁	957	898	7.35
15	A₁	452	425	0.78
16	A₁	328	308	0.23
17	A₁	108	101	0.19
18	A₂	3177	2981	0.00
19	A₂	3154	2959	0.00
20	A₂	3062	2873	0.00
21	A₂	1562	1466	0.00
22	A₂	1356	1273	0.00
23	A₂	1310	1229	0.00
24	A₂	1223	1148	0.00
25	A₂	928	871	0.00
26	A₂	787	738	0.00
27	A₂	244	229	0.00
28	A₂	139	131	0.00
29	A₂	72	68	0.00
30	B₁	3177	2981	108.78
31	B₁	3154	2959	6.31
32	B₁	3061	2872	98.71
33	B₁	1562	1466	14.75
34	B₁	1360	1276	0.28
35	B₁	1318	1237	2.71
36	B₁	1248	1171	5.40
37	B₁	941	883	3.37
38	B₁	790	741	2.72
39	B₁	247	232	0.40
40	B₁	166	156	6.20
41	B₁	57	54	0.27
42	B₂	3184	2987	18.68
43	B₂	3114	2921	2.33
44	B₂	3099	2908	31.92
45	B₂	3023	2837	8.34
46	B₂	1585	1487	9.61
47	B₂	1569	1472	0.90
48	B₂	1557	1461	2.66
49	B₂	1479	1388	0.25
50	B₂	1467	1377	50.37
51	B₂	1369	1284	18.65
52	B₂	1222	1147	200.37
53	B₂	1167	1095	2.34
54	B₂	1096	1028	0.24
55	B₂	932	874	1.57
56	B₂	529	496	5.62
57	B₂	261	245	0.94

Unscaled Zero Point Vibrational Energy (zpe) 43756.0 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 41056.3 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 MP3=FULL/6-31G*

A	B	C
0.45241	0.02665	0.02589

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.378
C2	0.000	1.175	-0.401
C3	0.000	-1.175	-0.401
C4	0.000	2.369	0.536
C5	0.000	-2.369	0.536
C6	0.000	3.695	-0.221
C7	0.000	-3.695	-0.221
H8	0.887	1.208	-1.056
H9	-0.887	1.208	-1.056
H10	-0.887	-1.208	-1.056
H11	0.887	-1.208	-1.056
H12	0.880	2.299	1.184
H13	-0.880	2.299	1.184
H14	-0.880	-2.299	1.184
H15	0.880	-2.299	1.184
H16	0.000	4.540	0.473
H17	-0.885	3.786	-0.860
H18	0.885	3.786	-0.860
H19	0.000	-4.540	0.473
H20	0.885	-3.786	-0.860
H21	-0.885	-3.786	-0.860

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		1.4097	1.4097	2.3739	2.3739	3.7433	3.7433	2.0745	2.0745	2.0745	2.0745	2.5901	2.5901	2.5901	2.5901	4.5414	4.0800	4.0800	4.5414	4.0800	4.0800
C2	1.4097		2.3496	1.5176	3.6653	2.5266	4.8731	1.1036	1.1036	2.6254	2.6254	2.1334	2.1334	3.9184	3.9184	3.4772	2.7947	2.7947	5.7816	5.0596	5.0596
C3	1.4097	2.3496		3.6653	1.5176	4.8731	2.5266	2.6254	2.6254	1.1036	1.1036	3.9184	3.9184	2.1334	2.1334	5.7816	5.0596	5.0596	3.4772	2.7947	2.7947
C4	2.3739	1.5176	3.6653		4.7374	1.5272	6.1108	2.1612	2.1612	4.0140	4.0140	1.0954	1.0954	4.7938	4.7938	2.1726	2.1769	2.1769	6.9094	6.3723	6.3723
C5	2.3739	3.6653	1.5176	4.7374		6.1108	1.5272	4.0140	4.0140	2.1612	2.1612	4.7938	4.7938	1.0954	1.0954	6.9094	6.3723	6.3723	2.1726	2.1769	2.1769
C6	3.7433	2.5266	4.8731	1.5272	6.1108		7.3900	2.7699	2.7699	5.0517	5.0517	2.1679	2.1679	6.2190	6.2190	1.0938	1.0953	1.0953	8.2646	7.5598	7.5598
C7	3.7433	4.8731	2.5266	6.1108	1.5272	7.3900		5.0517	5.0517	2.7699	2.7699	6.2190	6.2190	2.1679	2.1679	8.2646	7.5598	7.5598	1.0938	1.0953	1.0953
H8	2.0745	1.1036	2.6254	2.1612	4.0140	2.7699	5.0517		1.7749	2.9972	2.4151	2.4922	3.0553	4.5209	4.1611	3.7727	3.1349	2.5855	6.0137	4.9970	5.3021
H9	2.0745	1.1036	2.6254	2.1612	4.0140	2.7699	5.0517	1.7749		2.4151	2.9972	3.0553	2.4922	4.1611	4.5209	3.7727	2.5855	3.1349	6.0137	5.3021	4.9970
H10	2.0745	2.6254	1.1036	4.0140	2.1612	5.0517	2.7699	2.9972	2.4151		1.7749	4.5209	4.1611	2.4922	3.0553	6.0137	4.9970	5.3021	3.7727	3.1349	2.5855
H11	2.0745	2.6254	1.1036	4.0140	2.1612	5.0517	2.7699	2.4151	2.9972	1.7749		4.1611	4.5209	3.0553	2.4922	6.0137	5.3021	4.9970	3.7727	2.5855	3.1349
H12	2.5901	2.1334	3.9184	1.0954	4.7938	2.1679	6.2190	2.4922	3.0553	4.5209	4.1611		1.7600	4.9229	4.5976	2.5111	3.0831	2.5277	6.9322	6.4185	6.6569
H13	2.5901	2.1334	3.9184	1.0954	4.7938	2.1679	6.2190	3.0553	2.4922	4.1611	4.5209	1.7600		4.5976	4.9229	2.5111	2.5277	3.0831	6.9322	6.6569	6.4185
H14	2.5901	3.9184	2.1334	4.7938	1.0954	6.2190	2.1679	4.5209	4.1611	2.4922	3.0553	4.9229	4.5976		1.7600	6.9322	6.4185	6.6569	2.5111	3.0831	2.5277
H15	2.5901	3.9184	2.1334	4.7938	1.0954	6.2190	2.1679	4.1611	4.5209	3.0553	2.4922	4.5976	4.9229	1.7600		6.9322	6.6569	6.4185	2.5111	2.5277	3.0831
H16	4.5414	3.4772	5.7816	2.1726	6.9094	1.0938	8.2646	3.7727	3.7727	6.0137	6.0137	2.5111	2.5111	6.9322	6.9322		1.7690	1.7690	9.0808	8.4783	8.4783
H17	4.0800	2.7947	5.0596	2.1769	6.3723	1.0953	7.5598	3.1349	2.5855	4.9970	5.3021	3.0831	2.5277	6.4185	6.6569	1.7690		1.7706	8.4783	7.7754	7.5711
H18	4.0800	2.7947	5.0596	2.1769	6.3723	1.0953	7.5598	2.5855	3.1349	5.3021	4.9970	2.5277	3.0831	6.6569	6.4185	1.7690	1.7706		8.4783	7.5711	7.7754
H19	4.5414	5.7816	3.4772	6.9094	2.1726	8.2646	1.0938	6.0137	6.0137	3.7727	3.7727	6.9322	6.9322	2.5111	2.5111	9.0808	8.4783	8.4783		1.7690	1.7690
H20	4.0800	5.0596	2.7947	6.3723	2.1769	7.5598	1.0953	4.9970	5.3021	3.1349	2.5855	6.4185	6.6569	3.0831	2.5277	8.4783	7.7754	7.5711	1.7690		1.7706
H21	4.0800	5.0596	2.7947	6.3723	2.1769	7.5598	1.0953	5.3021	4.9970	2.5855	3.1349	6.6569	6.4185	2.5277	3.0831	8.4783	7.5711	7.7754	1.7690	1.7706

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	108.322	O1	C2	H8	110.665
O1	C2	H9	110.665	O1	C3	C5	108.322
O1	C3	H10	110.665	O1	C3	H11	110.665
C2	O1	C3	112.889	C2	C4	C6	112.155
C2	C4	H12	108.377	C2	C4	H13	108.377
C3	C5	C7	112.155	C3	C5	H14	108.377
C3	C5	H15	108.377	C4	C2	H8	110.070
C4	C2	H9	110.070	C4	C6	H16	110.892
C4	C6	H17	111.150	C4	C6	H18	111.150
C5	C3	H10	110.070	C5	C3	H11	110.070
C5	C7	H19	110.892	C5	C7	H20	111.150
C5	C7	H21	111.150	C6	C4	H12	110.423
C6	C4	H13	110.423	C7	C5	H14	110.423
C7	C5	H15	110.423	H8	C2	H9	107.053
H10	C3	H11	107.053	H12	C4	H13	106.911
H14	C5	H15	106.911	H16	C6	H17	107.820
H16	C6	H18	107.820	H17	C6	H18	107.858
H19	C7	H20	107.820	H19	C7	H21	107.820
H20	C7	H21	107.858

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-311.271504
Energy at 298.15K	-311.287404
HF Energy	-310.213024
Nuclear repulsion energy	325.891025

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3006	5.65
2	A	3176	2980	49.92
3	A	3146	2952	11.35
4	A	3104	2913	0.41
5	A	3102	2911	10.38
6	A	3069	2880	3.18
7	A	3036	2849	78.67
8	A	1597	1499	1.26
9	A	1571	1474	5.34
10	A	1557	1461	6.12
11	A	1547	1451	0.59
12	A	1502	1410	2.47
13	A	1476	1385	1.82
14	A	1430	1342	0.10
15	A	1356	1272	2.62
16	A	1308	1227	0.00
17	A	1229	1153	7.81
18	A	1188	1115	10.15
19	A	1132	1062	5.61
20	A	993	931	7.29
21	A	954	895	6.78
22	A	939	881	0.39
23	A	780	732	0.24
24	A	498	467	0.03
25	A	347	325	0.45
26	A	281	264	0.53
27	A	167	157	0.07
28	A	118	110	0.02
29	A	46	43	0.00
30	B	3204	3006	41.77
31	B	3176	2980	28.65
32	B	3146	2952	29.24
33	B	3104	2912	25.72
34	B	3102	2911	81.91
35	B	3067	2878	88.64
36	B	3027	2841	7.67
37	B	1579	1482	4.67
38	B	1570	1473	11.60
39	B	1557	1461	7.53
40	B	1546	1451	3.13
41	B	1476	1385	12.10
42	B	1452	1362	39.43
43	B	1422	1334	27.06
44	B	1347	1264	1.88
45	B	1319	1238	6.11
46	B	1232	1156	42.99
47	B	1221	1145	110.96
48	B	1153	1082	16.13
49	B	1066	1000	29.02
50	B	968	908	1.32
51	B	916	859	0.23
52	B	813	763	2.31
53	B	516	484	1.44
54	B	333	313	0.68
55	B	236	222	2.85
56	B	172	161	5.06
57	B	78	74	1.53

Unscaled Zero Point Vibrational Energy (zpe) 43824.0 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 41120.0 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 MP3=FULL/6-31G*

A	B	C
0.17775	0.03763	0.03573

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.124
C2	0.019	1.176	0.902
C3	-0.019	-1.176	0.902
C4	0.000	2.368	-0.036
C5	0.000	-2.368	-0.036
C6	-1.262	2.421	-0.894
C7	1.262	-2.421	-0.894
H8	-0.859	1.208	1.571
H9	0.919	1.205	1.539
H10	0.859	-1.208	1.571
H11	-0.919	-1.205	1.539
H12	0.887	2.315	-0.677
H13	0.090	3.281	0.566
H14	-0.887	-2.315	-0.677
H15	-0.090	-3.281	0.566
H16	-1.245	3.288	-1.562
H17	-1.348	1.517	-1.502
H18	-2.156	2.496	-0.266
H19	1.245	-3.288	-1.562
H20	1.348	-1.517	-1.502
H21	2.156	-2.496	-0.266

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		1.4102	1.4102	2.3738	2.3738	2.9138	2.9138	2.0711	2.0734	2.0711	2.0734	2.6058	3.3120	2.6058	3.3120	3.8991	2.6006	3.3209	3.8991	2.6006	3.3209
C2	1.4102		2.3521	1.5177	3.6665	2.5333	4.2083	1.1037	1.1028	2.6142	2.6369	2.1325	2.1333	3.9376	4.4711	3.4830	2.7866	2.7994	5.2442	3.8470	4.4058
C3	1.4102	2.3521		3.6665	1.5177	4.2083	2.5333	2.6142	2.6369	1.1037	1.1028	3.9376	4.4711	2.1325	2.1333	5.2442	3.8470	4.4058	3.4830	2.7866	2.7994
C4	2.3738	1.5177	3.6665		4.7368	1.5264	5.0267	2.1604	2.1635	4.0137	4.0119	1.0958	1.0970	4.8099	5.6823	2.1733	2.1656	2.1719	5.9893	4.3662	5.3254
C5	2.3738	3.6665	1.5177	4.7368		5.0267	1.5264	4.0137	4.0119	2.1604	2.1635	4.8099	5.6823	1.0958	1.0970	5.9893	4.3662	5.3254	2.1733	2.1656	2.1719
C6	2.9138	2.5333	4.2083	1.5264	5.0267		5.4603	2.7768	3.4863	4.8724	4.3804	2.1621	2.1673	4.7562	6.0016	1.0944	1.0926	1.0956	6.2708	4.7636	6.0207
C7	2.9138	4.2083	2.5333	5.0267	1.5264	5.4603		4.8724	4.3804	2.7768	3.4863	4.7562	6.0016	2.1621	2.1673	6.2708	4.7636	6.0207	1.0944	1.0926	1.0956
H8	2.0711	1.1037	2.6142	2.1604	4.0137	2.7768	4.8724		1.7776	2.9637	2.4137	3.0543	2.4920	4.1795	4.6640	3.7804	3.1267	2.5914	5.8696	4.6623	5.1163
H9	2.0734	1.1028	2.6369	2.1635	4.0119	3.4863	4.3804	1.7776		2.4137	3.0304	2.4796	2.4384	4.5351	4.7002	4.3173	3.8059	3.7919	5.4691	4.1040	4.2992
H10	2.0711	2.6142	1.1037	4.0137	2.1604	4.8724	2.7768	2.9637	2.4137		1.7776	4.1795	4.6640	3.0543	2.4920	5.8696	4.6623	5.1163	3.7804	3.1267	2.5914
H11	2.0734	2.6369	1.1028	4.0119	2.1635	4.3804	3.4863	2.4137	3.0304	1.7776		4.5351	4.7002	2.4796	2.4384	5.4691	4.1040	4.2992	4.3173	3.8059	3.7919
H12	2.6058	2.1325	3.9376	1.0958	4.8099	2.1621	4.7562	3.0543	2.4796	4.1795	4.5351		1.7642	4.9589	5.8156	2.5048	2.5126	3.0761	5.6839	3.9472	4.9924
H13	3.3120	2.1333	4.4711	1.0970	5.6823	2.1673	6.0016	2.4920	2.4384	4.6640	4.7002	1.7642		5.8156	6.5649	2.5118	3.0747	2.5207	7.0009	5.3741	6.1911
H14	2.6058	3.9376	2.1325	4.8099	1.0958	4.7562	2.1621	4.1795	4.5351	3.0543	2.4796	4.9589	5.8156		1.7642	5.6839	3.9472	4.9924	2.5048	2.5126	3.0761
H15	3.3120	4.4711	2.1333	5.6823	1.0970	6.0016	2.1673	4.6640	4.7002	2.4920	2.4384	5.8156	6.5649	1.7642		7.0009	5.3741	6.1911	2.5118	3.0747	2.5207
H16	3.8991	3.4830	5.2442	2.1733	5.9893	1.0944	6.2708	3.7804	4.3173	5.8696	5.4691	2.5048	2.5118	5.6839	7.0009		1.7747	1.7715	7.0315	5.4606	6.8334
H17	2.6006	2.7866	3.8470	2.1656	4.3662	1.0926	4.7636	3.1267	3.8059	4.6623	4.1040	2.5126	3.0747	3.9472	5.3741	1.7747		1.7711	5.4606	4.0596	5.4691
H18	3.3209	2.7994	4.4058	2.1719	5.3254	1.0956	6.0207	2.5914	3.7919	5.1163	4.2992	3.0761	2.5207	4.9924	6.1911	1.7715	1.7711		6.8334	5.4691	6.5959
H19	3.8991	5.2442	3.4830	5.9893	2.1733	6.2708	1.0944	5.8696	5.4691	3.7804	4.3173	5.6839	7.0009	2.5048	2.5118	7.0315	5.4606	6.8334		1.7747	1.7715
H20	2.6006	3.8470	2.7866	4.3662	2.1656	4.7636	1.0926	4.6623	4.1040	3.1267	3.8059	3.9472	5.3741	2.5126	3.0747	5.4606	4.0596	5.4691	1.7747		1.7711
H21	3.3209	4.4058	2.7994	5.3254	2.1719	6.0207	1.0956	5.1163	4.2992	2.5914	3.7919	4.9924	6.1911	3.0761	2.5207	6.8334	5.4691	6.5959	1.7715	1.7711

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	108.284	O1	C2	H8	110.347
O1	C2	H9	110.594	O1	C3	C5	108.284
O1	C3	H10	110.347	O1	C3	H11	110.594
C2	O1	C3	113.012	C2	C4	C6	112.647
C2	C4	H12	108.275	C2	C4	H13	108.273
C3	C5	C7	112.647	C3	C5	H14	108.275
C3	C5	H15	108.273	C4	C2	H8	109.994
C4	C2	H9	110.292	C4	C6	H16	110.966
C4	C6	H17	110.460	C4	C6	H18	110.783
C5	C3	H10	109.994	C5	C3	H11	110.292
C5	C7	H19	110.966	C5	C7	H20	110.460
C5	C7	H21	110.783	C6	C4	H12	109.996
C6	C4	H13	110.337	C7	C5	H14	109.996
C7	C5	H15	110.337	H8	C2	H9	107.335
H10	C3	H11	107.335	H12	C4	H13	107.133
H14	C5	H15	107.133	H16	C6	H17	108.482
H16	C6	H18	107.975	H17	C6	H18	108.074
H19	C7	H20	108.482	H19	C7	H21	107.975
H20	C7	H21	108.074

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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