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/CEP-31G*

	hartrees
Energy at 0K	-57.675214
Energy at 298.15K	-57.690731
HF Energy	-56.762487
Nuclear repulsion energy	179.630650

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3020	56.66
2	A₁	3113	2955	52.28
3	A₁	3082	2926	22.42
4	A₁	3029	2876	110.18
5	A₁	1553	1474	2.00
6	A₁	1535	1458	8.53
7	A₁	1521	1444	0.01
8	A₁	1481	1406	0.07
9	A₁	1446	1373	3.21
10	A₁	1352	1284	2.88
11	A₁	1197	1136	0.66
12	A₁	1092	1037	4.72
13	A₁	1020	968	20.08
14	A₁	939	891	9.03
15	A₁	441	419	0.67
16	A₁	317	301	0.35
17	A₁	104	99	0.22
18	A₂	3189	3028	0.00
19	A₂	3168	3007	0.00
20	A₂	3082	2926	0.00
21	A₂	1531	1453	0.00
22	A₂	1341	1273	0.00
23	A₂	1286	1221	0.00
24	A₂	1190	1129	0.00
25	A₂	911	865	0.00
26	A₂	772	733	0.00
27	A₂	235	223	0.00
28	A₂	141	133	0.00
29	A₂	70	67	0.00
30	B₁	3190	3028	154.29
31	B₁	3168	3007	5.53
32	B₁	3078	2922	115.36
33	B₁	1531	1453	17.17
34	B₁	1345	1276	0.08
35	B₁	1292	1227	2.86
36	B₁	1212	1150	3.33
37	B₁	926	880	2.97
38	B₁	777	737	4.75
39	B₁	240	228	0.60
40	B₁	160	152	7.01
41	B₁	61	58	0.18
42	B₂	3181	3020	22.44
43	B₂	3112	2955	0.11
44	B₂	3082	2926	52.02
45	B₂	3022	2869	14.98
46	B₂	1538	1460	10.50
47	B₂	1533	1455	0.48
48	B₂	1520	1443	0.92
49	B₂	1449	1375	3.18
50	B₂	1437	1364	45.50
51	B₂	1337	1269	16.64
52	B₂	1165	1106	173.67
53	B₂	1147	1089	36.89
54	B₂	1079	1025	1.07
55	B₂	915	869	1.52
56	B₂	512	486	6.56
57	B₂	250	237	0.91

Unscaled Zero Point Vibrational Energy (zpe) 43286.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 41096.5 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/CEP-31G*

A	B	C
0.43468	0.02623	0.02546

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.438
C2	0.000	1.180	-0.376
C3	0.000	-1.180	-0.376
C4	0.000	2.408	0.544
C5	0.000	-2.408	0.544
C6	0.000	3.719	-0.274
C7	0.000	-3.719	-0.274
H8	0.899	1.189	-1.032
H9	-0.899	1.189	-1.032
H10	-0.899	-1.189	-1.032
H11	0.899	-1.189	-1.032
H12	0.891	2.359	1.195
H13	-0.891	2.359	1.195
H14	-0.891	-2.359	1.195
H15	0.891	-2.359	1.195
H16	0.000	4.599	0.394
H17	-0.894	3.782	-0.921
H18	0.894	3.782	-0.921
H19	0.000	-4.599	0.394
H20	0.894	-3.782	-0.921
H21	-0.894	-3.782	-0.921

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		1.4337	1.4337	2.4100	2.4100	3.7868	3.7868	2.0934	2.0934	2.0934	2.0934	2.6332	2.6332	2.6332	2.6332	4.5992	4.1172	4.1172	4.5992	4.1172	4.1172
C2	1.4337		2.3601	1.5342	3.7038	2.5413	4.9004	1.1127	1.1127	2.6172	2.6172	2.1568	2.1568	3.9735	3.9735	3.5045	2.8049	2.8049	5.8301	5.0715	5.0715
C3	1.4337	2.3601		3.7038	1.5342	4.9004	2.5413	2.6172	2.6172	1.1127	1.1127	3.9735	3.9735	2.1568	2.1568	5.8301	5.0715	5.0715	3.5045	2.8049	2.8049
C4	2.4100	1.5342	3.7038		4.8153	1.5458	6.1813	2.1857	2.1857	4.0283	4.0283	1.1044	1.1044	4.8932	4.8932	2.1965	2.1990	2.1990	7.0083	6.4234	6.4234
C5	2.4100	3.7038	1.5342	4.8153		6.1813	1.5458	4.0283	4.0283	2.1857	2.1857	4.8932	4.8932	1.1044	1.1044	7.0083	6.4234	6.4234	2.1965	2.1990	2.1990
C6	3.7868	2.5413	4.9004	1.5458	6.1813		7.4385	2.7902	2.7902	5.0470	5.0470	2.1907	2.1907	6.3167	6.3167	1.1043	1.1055	1.1055	8.3450	7.5821	7.5821
C7	3.7868	4.9004	2.5413	6.1813	1.5458	7.4385		5.0470	5.0470	2.7902	2.7902	6.3167	6.3167	2.1907	2.1907	8.3450	7.5821	7.5821	1.1043	1.1055	1.1055
H8	2.0934	1.1127	2.6172	2.1857	4.0283	2.7902	5.0470		1.7976	2.9808	2.3778	2.5153	3.0873	4.5554	4.1889	3.8038	3.1546	2.5956	6.0282	4.9723	5.2856
H9	2.0934	1.1127	2.6172	2.1857	4.0283	2.7902	5.0470	1.7976		2.3778	2.9808	3.0873	2.5153	4.1889	4.5554	3.8038	2.5956	3.1546	6.0282	5.2856	4.9723
H10	2.0934	2.6172	1.1127	4.0283	2.1857	5.0470	2.7902	2.9808	2.3778		1.7976	4.5554	4.1889	2.5153	3.0873	6.0282	4.9723	5.2856	3.8038	3.1546	2.5956
H11	2.0934	2.6172	1.1127	4.0283	2.1857	5.0470	2.7902	2.3778	2.9808	1.7976		4.1889	4.5554	3.0873	2.5153	6.0282	5.2856	4.9723	3.8038	2.5956	3.1546
H12	2.6332	2.1568	3.9735	1.1044	4.8932	2.1907	6.3167	2.5153	3.0873	4.5554	4.1889		1.7828	5.0445	4.7190	2.5399	3.1124	2.5493	7.0609	6.4957	6.7366
H13	2.6332	2.1568	3.9735	1.1044	4.8932	2.1907	6.3167	3.0873	2.5153	4.1889	4.5554	1.7828		4.7190	5.0445	2.5399	2.5493	3.1124	7.0609	6.7366	6.4957
H14	2.6332	3.9735	2.1568	4.8932	1.1044	6.3167	2.1907	4.5554	4.1889	2.5153	3.0873	5.0445	4.7190		1.7828	7.0609	6.4957	6.7366	2.5399	3.1124	2.5493
H15	2.6332	3.9735	2.1568	4.8932	1.1044	6.3167	2.1907	4.1889	4.5554	3.0873	2.5153	4.7190	5.0445	1.7828		7.0609	6.7366	6.4957	2.5399	2.5493	3.1124
H16	4.5992	3.5045	5.8301	2.1965	7.0083	1.1043	8.3450	3.8038	3.8038	6.0282	6.0282	2.5399	2.5399	7.0609	7.0609		1.7875	1.7875	9.1980	8.5306	8.5306
H17	4.1172	2.8049	5.0715	2.1990	6.4234	1.1055	7.5821	3.1546	2.5956	4.9723	5.2856	3.1124	2.5493	6.4957	6.7366	1.7875		1.7882	8.5306	7.7728	7.5643
H18	4.1172	2.8049	5.0715	2.1990	6.4234	1.1055	7.5821	2.5956	3.1546	5.2856	4.9723	2.5493	3.1124	6.7366	6.4957	1.7875	1.7882		8.5306	7.5643	7.7728
H19	4.5992	5.8301	3.5045	7.0083	2.1965	8.3450	1.1043	6.0282	6.0282	3.8038	3.8038	7.0609	7.0609	2.5399	2.5399	9.1980	8.5306	8.5306		1.7875	1.7875
H20	4.1172	5.0715	2.8049	6.4234	2.1990	7.5821	1.1055	4.9723	5.2856	3.1546	2.5956	6.4957	6.7366	3.1124	2.5493	8.5306	7.7728	7.5643	1.7875		1.7882
H21	4.1172	5.0715	2.8049	6.4234	2.1990	7.5821	1.1055	5.2856	4.9723	2.5956	3.1546	6.7366	6.4957	2.5493	3.1124	8.5306	7.5643	7.7728	1.7875	1.7882

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	108.539	O1	C2	H8	109.956
O1	C2	H9	109.956	O1	C3	C5	108.539
O1	C3	H10	109.956	O1	C3	H11	109.956
C2	O1	C3	110.788	C2	C4	C6	111.194
C2	C4	H12	108.554	C2	C4	H13	108.554
C3	C5	C7	111.194	C3	C5	H14	108.554
C3	C5	H15	108.554	C4	C2	H8	110.315
C4	C2	H9	110.315	C4	C6	H16	110.863
C4	C6	H17	110.982	C4	C6	H18	110.982
C5	C3	H10	110.315	C5	C3	H11	110.315
C5	C7	H19	110.863	C5	C7	H20	110.982
C5	C7	H21	110.982	C6	C4	H12	110.400
C6	C4	H13	110.400	C7	C5	H14	110.400
C7	C5	H15	110.400	H8	C2	H9	107.757
H10	C3	H11	107.757	H12	C4	H13	107.639
H14	C5	H15	107.639	H16	C6	H17	107.969
H16	C6	H18	107.969	H17	C6	H18	107.944
H19	C7	H20	107.969	H19	C7	H21	107.969
H20	C7	H21	107.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-57.676213
Energy at 298.15K	-57.691935
HF Energy	-56.762541
Nuclear repulsion energy	185.631653

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3039	20.42
2	A	3176	3016	67.37
3	A	3162	3002	2.69
4	A	3099	2942	4.74
5	A	3085	2929	12.90
6	A	3083	2927	0.42
7	A	3028	2875	121.40
8	A	1552	1473	2.18
9	A	1535	1458	5.99
10	A	1522	1445	5.53
11	A	1507	1431	0.69
12	A	1470	1396	0.99
13	A	1446	1373	1.99
14	A	1394	1323	0.12
15	A	1334	1266	2.51
16	A	1283	1218	0.01
17	A	1195	1134	4.24
18	A	1162	1103	8.08
19	A	1111	1055	8.43
20	A	965	916	8.20
21	A	935	888	9.87
22	A	925	878	0.00
23	A	760	722	0.06
24	A	483	458	0.04
25	A	334	317	0.35
26	A	275	261	0.37
27	A	162	154	0.13
28	A	113	107	0.08
29	A	46	43	0.00
30	B	3201	3039	55.68
31	B	3177	3016	51.50
32	B	3162	3002	27.46
33	B	3098	2942	103.08
34	B	3085	2929	78.53
35	B	3078	2923	75.98
36	B	3021	2868	10.82
37	B	1537	1460	0.01
38	B	1533	1456	12.19
39	B	1521	1444	11.48
40	B	1506	1430	6.30
41	B	1446	1373	9.47
42	B	1426	1354	39.29
43	B	1387	1317	22.56
44	B	1325	1258	1.75
45	B	1292	1227	5.13
46	B	1199	1138	5.82
47	B	1171	1112	140.68
48	B	1134	1076	12.90
49	B	1042	989	43.74
50	B	949	901	1.55
51	B	903	857	0.43
52	B	793	753	3.00
53	B	496	471	1.54
54	B	323	307	0.76
55	B	227	216	2.10
56	B	166	157	6.23
57	B	81	77	1.63

Unscaled Zero Point Vibrational Energy (zpe) 43309.3 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 41117.9 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/CEP-31G*

A	B	C
0.17583	0.03681	0.03496

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.091
C2	0.009	1.182	0.904
C3	-0.009	-1.182	0.904
C4	0.000	2.404	-0.024
C5	0.000	-2.404	-0.024
C6	-1.275	2.466	-0.894
C7	1.275	-2.466	-0.894
H8	-0.886	1.191	1.566
H9	0.914	1.186	1.550
H10	0.886	-1.191	1.566
H11	-0.914	-1.186	1.550
H12	0.899	2.362	-0.665
H13	0.078	3.311	0.604
H14	-0.899	-2.362	-0.665
H15	-0.078	-3.311	0.604
H16	-1.267	3.362	-1.541
H17	-1.347	1.571	-1.534
H18	-2.178	2.509	-0.258
H19	1.267	-3.362	-1.541
H20	1.347	-1.571	-1.534
H21	2.178	-2.509	-0.258

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		1.4343	1.4343	2.4065	2.4065	2.9457	2.9457	2.0924	2.0904	2.0924	2.0904	2.6382	3.3517	2.6382	3.3517	3.9462	2.6317	3.3408	3.9462	2.6317	3.3408
C2	1.4343		2.3635	1.5348	3.7038	2.5555	4.2595	1.1127	1.1119	2.6152	2.6219	2.1563	2.1517	3.9807	4.5038	3.5155	2.8170	2.8095	5.3111	3.9136	4.4360
C3	1.4343	2.3635		3.7038	1.5348	4.2595	2.5555	2.6152	2.6219	1.1127	1.1119	3.9807	4.5038	2.1563	2.1517	5.3111	3.9136	4.4360	3.5155	2.8170	2.8095
C4	2.4065	1.5348	3.7038		4.8075	1.5446	5.1084	2.1870	2.1900	4.0296	4.0250	1.1049	1.1068	4.8921	5.7500	2.1962	2.1881	2.1932	6.0951	4.4603	5.3789
C5	2.4065	3.7038	1.5348	4.8075		5.1084	1.5446	4.0296	4.0250	2.1870	2.1900	4.8921	5.7500	1.1049	1.1068	6.0951	4.4603	5.3789	2.1962	2.1881	2.1932
C6	2.9457	2.5555	4.2595	1.5446	5.1084		5.5519	2.7976	3.5217	4.9088	4.4094	2.1882	2.1891	4.8480	6.0871	1.1051	1.1025	1.1061	6.3909	4.8561	6.0891
C7	2.9457	4.2595	2.5555	5.1084	1.5446	5.5519		4.9088	4.4094	2.7976	3.5217	4.8480	6.0871	2.1882	2.1891	6.3909	4.8561	6.0891	1.1051	1.1025	1.1061
H8	2.0924	1.1127	2.6152	2.1870	4.0296	2.7976	4.9088		1.8000	2.9697	2.3777	3.0878	2.5196	4.1958	4.6744	3.8088	3.1568	2.5940	5.9177	4.7146	5.1387
H9	2.0904	1.1119	2.6219	2.1900	4.0250	3.5217	4.4094	1.8000		2.3777	2.9944	2.5084	2.4715	4.5589	4.7016	4.3639	3.8435	3.8180	5.5105	4.1597	4.3034
H10	2.0924	2.6152	1.1127	4.0296	2.1870	4.9088	2.7976	2.9697	2.3777		1.8000	4.1958	4.6744	3.0878	2.5196	5.9177	4.7146	5.1387	3.8088	3.1568	2.5940
H11	2.0904	2.6219	1.1119	4.0250	2.1900	4.4094	3.5217	2.3777	2.9944	1.8000		4.5589	4.7016	2.5084	2.4715	5.5105	4.1597	4.3034	4.3639	3.8435	3.8180
H12	2.6382	2.1563	3.9807	1.1049	4.8921	2.1882	4.8480	3.0878	2.5084	4.1958	4.5589		1.7851	5.0547	5.8953	2.5410	2.5348	3.1075	5.8024	4.0529	5.0527
H13	3.3517	2.1517	4.5038	1.1068	5.7500	2.1891	6.0871	2.5196	2.4715	4.6744	4.7016	1.7851		5.8953	6.6244	2.5327	3.1039	2.5455	7.1097	5.4791	6.2471
H14	2.6382	3.9807	2.1563	4.8921	1.1049	4.8480	2.1882	4.1958	4.5589	3.0878	2.5084	5.0547	5.8953		1.7851	5.8024	4.0529	5.0527	2.5410	2.5348	3.1075
H15	3.3517	4.5038	2.1517	5.7500	1.1068	6.0871	2.1891	4.6744	4.7016	2.5196	2.4715	5.8953	6.6244	1.7851		7.1097	5.4791	6.2471	2.5327	3.1039	2.5455
H16	3.9462	3.5155	5.3111	2.1962	6.0951	1.1051	6.3909	3.8088	4.3639	5.9177	5.5105	2.5410	2.5327	5.8024	7.1097		1.7928	1.7905	7.1857	5.5830	6.9270
H17	2.6317	2.8170	3.9136	2.1881	4.4603	1.1025	4.8561	3.1568	3.8435	4.7146	4.1597	2.5348	3.1039	4.0529	5.4791	1.7928		1.7889	5.5830	4.1392	5.5412
H18	3.3408	2.8095	4.4360	2.1932	5.3789	1.1061	6.0891	2.5940	3.8180	5.1387	4.3034	3.1075	2.5455	5.0527	6.2471	1.7905	1.7889		6.9270	5.5412	6.6451
H19	3.9462	5.3111	3.5155	6.0951	2.1962	6.3909	1.1051	5.9177	5.5105	3.8088	4.3639	5.8024	7.1097	2.5410	2.5327	7.1857	5.5830	6.9270		1.7928	1.7905
H20	2.6317	3.9136	2.8170	4.4603	2.1881	4.8561	1.1025	4.7146	4.1597	3.1568	3.8435	4.0529	5.4791	2.5348	3.1039	5.5830	4.1392	5.5412	1.7928		1.7889
H21	3.3408	4.4360	2.8095	5.3789	2.1932	6.0891	1.1061	5.1387	4.3034	2.5940	3.8180	5.0527	6.2471	3.1075	2.5455	6.9270	5.5412	6.6451	1.7905	1.7889

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	108.246	O1	C2	H8	109.824
O1	C2	H9	109.713	O1	C3	C5	108.246
O1	C3	H10	109.824	O1	C3	H11	109.713
C2	O1	C3	110.958	C2	C4	C6	112.173
C2	C4	H12	108.453	C2	C4	H13	107.985
C3	C5	C7	112.173	C3	C5	H14	108.453
C3	C5	H15	107.985	C4	C2	H8	110.378
C4	C2	H9	110.662	C4	C6	H16	110.866
C4	C6	H17	110.390	C4	C6	H18	110.574
C5	C3	H10	110.378	C5	C3	H11	110.662
C5	C7	H19	110.866	C5	C7	H20	110.390
C5	C7	H21	110.574	C6	C4	H12	110.251
C6	C4	H13	110.206	C7	C5	H14	110.251
C7	C5	H15	110.206	H8	C2	H9	108.016
H10	C3	H11	108.016	H12	C4	H13	107.630
H14	C5	H15	107.630	H16	C6	H17	108.608
H16	C6	H18	108.135	H17	C6	H18	108.182
H19	C7	H20	108.608	H19	C7	H21	108.135
H20	C7	H21	108.182

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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