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 MP2/6-31G*

	hartrees
Energy at 0K	-311.176459
Energy at 298.15K	-311.192115
HF Energy	-310.212244
Nuclear repulsion energy	314.843466

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3198	3016	35.29
2	A₁	3121	2943	38.05
3	A₁	3104	2928	10.60
4	A₁	3029	2857	75.32
5	A₁	1599	1507	0.33
6	A₁	1572	1482	7.25
7	A₁	1559	1470	0.16
8	A₁	1498	1413	0.54
9	A₁	1473	1389	2.51
10	A₁	1377	1298	1.72
11	A₁	1211	1142	1.56
12	A₁	1106	1043	4.14
13	A₁	1032	973	18.59
14	A₁	954	900	8.68
15	A₁	446	421	0.71
16	A₁	326	307	0.23
17	A₁	107	101	0.20
18	A₂	3193	3011	0.00
19	A₂	3170	2989	0.00
20	A₂	3070	2895	0.00
21	A₂	1566	1477	0.00
22	A₂	1353	1276	0.00
23	A₂	1305	1231	0.00
24	A₂	1218	1148	0.00
25	A₂	926	874	0.00
26	A₂	788	743	0.00
27	A₂	247	233	0.00
28	A₂	140	132	0.00
29	A₂	73	69	0.00
30	B₁	3193	3011	92.36
31	B₁	3170	2989	7.61
32	B₁	3067	2892	101.47
33	B₁	1566	1477	14.68
34	B₁	1356	1279	0.13
35	B₁	1311	1237	1.97
36	B₁	1243	1172	5.36
37	B₁	940	886	3.32
38	B₁	791	746	3.19
39	B₁	250	236	0.36
40	B₁	165	156	5.88
41	B₁	57	54	0.28
42	B₂	3198	3016	15.97
43	B₂	3120	2942	2.29
44	B₂	3104	2927	31.91
45	B₂	3022	2849	10.50
46	B₂	1582	1492	9.44
47	B₂	1570	1481	0.49
48	B₂	1558	1469	2.18
49	B₂	1472	1389	1.57
50	B₂	1453	1370	44.99
51	B₂	1360	1283	16.99
52	B₂	1189	1121	201.09
53	B₂	1164	1098	7.11
54	B₂	1094	1032	0.29
55	B₂	931	878	1.80
56	B₂	524	494	5.66
57	B₂	259	244	0.96

Unscaled Zero Point Vibrational Energy (zpe) 43735.6 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 41242.6 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 MP2/6-31G*

A	B	C
0.45123	0.02664	0.02588

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.393
C2	0.000	1.174	-0.399
C3	0.000	-1.174	-0.399
C4	0.000	2.367	0.534
C5	0.000	-2.367	0.534
C6	0.000	3.688	-0.228
C7	0.000	-3.688	-0.228
H8	0.888	1.198	-1.054
H9	-0.888	1.198	-1.054
H10	-0.888	-1.198	-1.054
H11	0.888	-1.198	-1.054
H12	0.880	2.299	1.182
H13	-0.880	2.299	1.182
H14	-0.880	-2.299	1.182
H15	0.880	-2.299	1.182
H16	0.000	4.536	0.462
H17	-0.885	3.776	-0.866
H18	0.885	3.776	-0.866
H19	0.000	-4.536	0.462
H20	0.885	-3.776	-0.866
H21	-0.885	-3.776	-0.866

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		1.4169	1.4169	2.3716	2.3716	3.7402	3.7402	2.0781	2.0781	2.0781	2.0781	2.5847	2.5847	2.5847	2.5847	4.5366	4.0776	4.0776	4.5366	4.0776	4.0776
C2	1.4169		2.3488	1.5147	3.6627	2.5198	4.8658	1.1033	1.1033	2.6166	2.6166	2.1304	2.1304	3.9163	3.9163	3.4704	2.7873	2.7873	5.7751	5.0505	5.0505
C3	1.4169	2.3488		3.6627	1.5147	4.8658	2.5198	2.6166	2.6166	1.1033	1.1033	3.9163	3.9163	2.1304	2.1304	5.7751	5.0505	5.0505	3.4704	2.7873	2.7873
C4	2.3716	1.5147	3.6627		4.7349	1.5246	6.1035	2.1622	2.1622	4.0030	4.0030	1.0948	1.0948	4.7926	4.7926	2.1698	2.1739	2.1739	6.9039	6.3628	6.3628
C5	2.3716	3.6627	1.5147	4.7349		6.1035	1.5246	4.0030	4.0030	2.1622	2.1622	4.7926	4.7926	1.0948	1.0948	6.9039	6.3628	6.3628	2.1698	2.1739	2.1739
C6	3.7402	2.5198	4.8658	1.5246	6.1035		7.3767	2.7696	2.7696	5.0350	5.0350	2.1658	2.1658	6.2135	6.2135	1.0930	1.0943	1.0943	8.2533	7.5437	7.5437
C7	3.7402	4.8658	2.5198	6.1035	1.5246	7.3767		5.0350	5.0350	2.7696	2.7696	6.2135	6.2135	2.1658	2.1658	8.2533	7.5437	7.5437	1.0930	1.0943	1.0943
H8	2.0781	1.1033	2.6166	2.1622	4.0030	2.7696	5.0350		1.7761	2.9832	2.3968	2.4916	3.0551	4.5115	4.1507	3.7719	3.1340	2.5845	5.9976	4.9781	5.2842
H9	2.0781	1.1033	2.6166	2.1622	4.0030	2.7696	5.0350	1.7761		2.3968	2.9832	3.0551	2.4916	4.1507	4.5115	3.7719	2.5845	3.1340	5.9976	5.2842	4.9781
H10	2.0781	2.6166	1.1033	4.0030	2.1622	5.0350	2.7696	2.9832	2.3968		1.7761	4.5115	4.1507	2.4916	3.0551	5.9976	4.9781	5.2842	3.7719	3.1340	2.5845
H11	2.0781	2.6166	1.1033	4.0030	2.1622	5.0350	2.7696	2.3968	2.9832	1.7761		4.1507	4.5115	3.0551	2.4916	5.9976	5.2842	4.9781	3.7719	2.5845	3.1340
H12	2.5847	2.1304	3.9163	1.0948	4.7926	2.1658	6.2135	2.4916	3.0551	4.5115	4.1507		1.7597	4.9231	4.5979	2.5092	3.0802	2.5248	6.9288	6.4108	6.6492
H13	2.5847	2.1304	3.9163	1.0948	4.7926	2.1658	6.2135	3.0551	2.4916	4.1507	4.5115	1.7597		4.5979	4.9231	2.5092	2.5248	3.0802	6.9288	6.6492	6.4108
H14	2.5847	3.9163	2.1304	4.7926	1.0948	6.2135	2.1658	4.5115	4.1507	2.4916	3.0551	4.9231	4.5979		1.7597	6.9288	6.4108	6.6492	2.5092	3.0802	2.5248
H15	2.5847	3.9163	2.1304	4.7926	1.0948	6.2135	2.1658	4.1507	4.5115	3.0551	2.4916	4.5979	4.9231	1.7597		6.9288	6.6492	6.4108	2.5092	2.5248	3.0802
H16	4.5366	3.4704	5.7751	2.1698	6.9039	1.0930	8.2533	3.7719	3.7719	5.9976	5.9976	2.5092	2.5092	6.9288	6.9288		1.7676	1.7676	9.0721	8.4640	8.4640
H17	4.0776	2.7873	5.0505	2.1739	6.3628	1.0943	7.5437	3.1340	2.5845	4.9781	5.2842	3.0802	2.5248	6.4108	6.6492	1.7676		1.7691	8.4640	7.7566	7.5522
H18	4.0776	2.7873	5.0505	2.1739	6.3628	1.0943	7.5437	2.5845	3.1340	5.2842	4.9781	2.5248	3.0802	6.6492	6.4108	1.7676	1.7691		8.4640	7.5522	7.7566
H19	4.5366	5.7751	3.4704	6.9039	2.1698	8.2533	1.0930	5.9976	5.9976	3.7719	3.7719	6.9288	6.9288	2.5092	2.5092	9.0721	8.4640	8.4640		1.7676	1.7676
H20	4.0776	5.0505	2.7873	6.3628	2.1739	7.5437	1.0943	4.9781	5.2842	3.1340	2.5845	6.4108	6.6492	3.0802	2.5248	8.4640	7.7566	7.5522	1.7676		1.7691
H21	4.0776	5.0505	2.7873	6.3628	2.1739	7.5437	1.0943	5.2842	4.9781	2.5845	3.1340	6.6492	6.4108	2.5248	3.0802	8.4640	7.5522	7.7566	1.7676	1.7691

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	107.952	O1	C2	H8	110.475
O1	C2	H9	110.475	O1	C3	C5	107.952
O1	C3	H10	110.475	O1	C3	H11	110.475
C2	O1	C3	111.965	C2	C4	C6	112.010
C2	C4	H12	108.378	C2	C4	H13	108.378
C3	C5	C7	112.010	C3	C5	H14	108.378
C3	C5	H15	108.378	C4	C2	H8	110.376
C4	C2	H9	110.376	C4	C6	H16	110.894
C4	C6	H17	111.146	C4	C6	H18	111.146
C5	C3	H10	110.376	C5	C3	H11	110.376
C5	C7	H19	110.894	C5	C7	H20	111.146
C5	C7	H21	111.146	C6	C4	H12	110.474
C6	C4	H13	110.474	C7	C5	H14	110.474
C7	C5	H15	110.474	H8	C2	H9	107.204
H10	C3	H11	107.204	H12	C4	H13	106.960
H14	C5	H15	106.960	H16	C6	H17	107.820
H16	C6	H18	107.820	H17	C6	H18	107.863
H19	C7	H20	107.820	H19	C7	H21	107.820
H20	C7	H21	107.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-311.178427
Energy at 298.15K	-311.194321
HF Energy	-310.212495
Nuclear repulsion energy	326.089112

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3036	4.99
2	A	3190	3009	42.17
3	A	3159	2979	10.60
4	A	3108	2931	4.66
5	A	3107	2929	6.10
6	A	3075	2900	1.55
7	A	3032	2860	83.74
8	A	1594	1503	1.11
9	A	1574	1485	5.40
10	A	1560	1471	6.26
11	A	1545	1457	0.62
12	A	1490	1405	3.38
13	A	1468	1384	1.17
14	A	1423	1342	0.19
15	A	1352	1274	1.99
16	A	1300	1226	0.01
17	A	1220	1150	4.67
18	A	1179	1112	9.23
19	A	1123	1059	6.74
20	A	980	924	5.76
21	A	951	896	9.24
22	A	938	884	0.87
23	A	777	733	0.44
24	A	494	466	0.08
25	A	346	326	0.44
26	A	284	267	0.59
27	A	168	159	0.07
28	A	118	112	0.02
29	A	47	45	0.00
30	B	3219	3036	34.31
31	B	3190	3009	26.45
32	B	3159	2979	25.36
33	B	3108	2931	37.27
34	B	3106	2929	63.26
35	B	3072	2897	91.40
36	B	3025	2852	9.08
37	B	1576	1486	2.61
38	B	1573	1484	10.86
39	B	1559	1470	8.06
40	B	1545	1457	4.43
41	B	1471	1387	12.41
42	B	1439	1357	28.31
43	B	1413	1333	33.72
44	B	1343	1267	0.90
45	B	1309	1234	5.52
46	B	1225	1155	5.13
47	B	1194	1126	139.43
48	B	1150	1084	21.07
49	B	1060	999	39.66
50	B	966	911	1.18
51	B	916	864	0.24
52	B	811	765	2.73
53	B	515	485	1.27
54	B	333	314	0.70
55	B	240	226	2.99
56	B	173	163	4.70
57	B	79	74	1.51

Unscaled Zero Point Vibrational Energy (zpe) 43795.1 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 41298.8 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 MP2/6-31G*

A	B	C
0.17694	0.03787	0.03591

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

Geometric Data calculated at MP2/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.124
C2	0.020	1.178	0.906
C3	-0.020	-1.178	0.906
C4	0.000	2.365	-0.037
C5	0.000	-2.365	-0.037
C6	-1.259	2.405	-0.896
C7	1.259	-2.405	-0.896
H8	-0.858	1.212	1.574
H9	0.920	1.208	1.544
H10	0.858	-1.212	1.574
H11	-0.920	-1.208	1.544
H12	0.889	2.312	-0.675
H13	0.085	3.280	0.562
H14	-0.889	-2.312	-0.675
H15	-0.085	-3.280	0.562
H16	-1.246	3.268	-1.569
H17	-1.338	1.497	-1.498
H18	-2.154	2.478	-0.270
H19	1.246	-3.268	-1.569
H20	1.338	-1.497	-1.498
H21	2.154	-2.478	-0.270

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		1.4137	1.4137	2.3704	2.3704	2.9004	2.9004	2.0757	2.0789	2.0757	2.0789	2.6022	3.3104	2.6022	3.3104	3.8859	2.5814	3.3072	3.8859	2.5814	3.3072
C2	1.4137		2.3557	1.5161	3.6659	2.5281	4.1979	1.1043	1.1035	2.6189	2.6425	2.1306	2.1315	3.9369	4.4724	3.4784	2.7794	2.7930	5.2340	3.8305	4.3936
C3	1.4137	2.3557		3.6659	1.5161	4.1979	2.5281	2.6189	2.6425	1.1043	1.1035	3.9369	4.4724	2.1306	2.1315	5.2340	3.8305	4.3936	3.4784	2.7794	2.7930
C4	2.3704	1.5161	3.6659		4.7298	1.5250	5.0080	2.1593	2.1639	4.0155	4.0139	1.0955	1.0969	4.8028	5.6774	2.1720	2.1629	2.1696	5.9692	4.3409	5.3058
C5	2.3704	3.6659	1.5161	4.7298		5.0080	1.5250	4.0155	4.0139	2.1593	2.1639	4.8028	5.6774	1.0955	1.0969	5.9692	4.3409	5.3058	2.1720	2.1629	2.1696
C6	2.9004	2.5281	4.1979	1.5250	5.0080		5.4299	2.7732	3.4836	4.8653	4.3737	2.1612	2.1673	4.7367	5.9859	1.0940	1.0921	1.0950	6.2383	4.7264	5.9910
C7	2.9004	4.1979	2.5281	5.0080	1.5250	5.4299		4.8653	4.3737	2.7732	3.4836	4.7367	5.9859	2.1612	2.1673	6.2383	4.7264	5.9910	1.0940	1.0921	1.0950
H8	2.0757	1.1043	2.6189	2.1593	4.0155	2.7732	4.8653		1.7785	2.9698	2.4209	3.0531	2.4888	4.1801	4.6691	3.7765	3.1228	2.5856	5.8634	4.6479	5.1081
H9	2.0789	1.1035	2.6425	2.1639	4.0139	3.4836	4.3737	1.7785		2.4209	3.0371	2.4780	2.4403	4.5368	4.7032	4.3159	3.7993	3.7885	5.4622	4.0925	4.2900
H10	2.0757	2.6189	1.1043	4.0155	2.1593	4.8653	2.7732	2.9698	2.4209		1.7785	4.1801	4.6691	3.0531	2.4888	5.8634	4.6479	5.1081	3.7765	3.1228	2.5856
H11	2.0789	2.6425	1.1035	4.0139	2.1639	4.3737	3.4836	2.4209	3.0371	1.7785		4.5368	4.7032	2.4780	2.4403	5.4622	4.0925	4.2900	4.3159	3.7993	3.7885
H12	2.6022	2.1306	3.9369	1.0955	4.8028	2.1612	4.7367	3.0531	2.4780	4.1801	4.5368		1.7646	4.9531	5.8090	2.5048	2.5099	3.0743	5.6621	3.9227	4.9706
H13	3.3104	2.1315	4.4724	1.0969	5.6774	2.1673	5.9859	2.4888	2.4403	4.6691	4.7032	1.7646		5.8090	6.5626	2.5126	3.0733	2.5195	6.9835	5.3515	6.1753
H14	2.6022	3.9369	2.1306	4.8028	1.0955	4.7367	2.1612	4.1801	4.5368	3.0531	2.4780	4.9531	5.8090		1.7646	5.6621	3.9227	4.9706	2.5048	2.5099	3.0743
H15	3.3104	4.4724	2.1315	5.6774	1.0969	5.9859	2.1673	4.6691	4.7032	2.4888	2.4403	5.8090	6.5626	1.7646		6.9835	5.3515	6.1753	2.5126	3.0733	2.5195
H16	3.8859	3.4784	5.2340	2.1720	5.9692	1.0940	6.2383	3.7765	4.3159	5.8634	5.4622	2.5048	2.5126	5.6621	6.9835		1.7744	1.7708	6.9951	5.4215	6.8022
H17	2.5814	2.7794	3.8305	2.1629	4.3409	1.0921	4.7264	3.1228	3.7993	4.6479	4.0925	2.5099	3.0733	3.9227	5.3515	1.7744		1.7709	5.4215	4.0163	5.4322
H18	3.3072	2.7930	4.3936	2.1696	5.3058	1.0950	5.9910	2.5856	3.7885	5.1081	4.2900	3.0743	2.5195	4.9706	6.1753	1.7708	1.7709		6.8022	5.4322	6.5672
H19	3.8859	5.2340	3.4784	5.9692	2.1720	6.2383	1.0940	5.8634	5.4622	3.7765	4.3159	5.6621	6.9835	2.5048	2.5126	6.9951	5.4215	6.8022		1.7744	1.7708
H20	2.5814	3.8305	2.7794	4.3409	2.1629	4.7264	1.0921	4.6479	4.0925	3.1228	3.7993	3.9227	5.3515	2.5099	3.0733	5.4215	4.0163	5.4322	1.7744		1.7709
H21	3.3072	4.3936	2.7930	5.3058	2.1696	5.9910	1.0950	5.1081	4.2900	2.5856	3.7885	4.9706	6.1753	3.0743	2.5195	6.8022	5.4322	6.5672	1.7708	1.7709

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	107.957	O1	C2	H8	110.441
O1	C2	H9	110.751	O1	C3	C5	107.957
O1	C3	H10	110.441	O1	C3	H11	110.751
C2	O1	C3	112.848	C2	C4	C6	112.470
C2	C4	H12	108.259	C2	C4	H13	108.254
C3	C5	C7	112.470	C3	C5	H14	108.259
C3	C5	H15	108.254	C4	C2	H8	109.987
C4	C2	H9	110.394	C4	C6	H16	110.989
C4	C6	H17	110.380	C4	C6	H18	110.742
C5	C3	H10	109.987	C5	C3	H11	110.394
C5	C7	H19	110.989	C5	C7	H20	110.380
C5	C7	H21	110.742	C6	C4	H12	110.046
C6	C4	H13	110.441	C7	C5	H14	110.046
C7	C5	H15	110.441	H8	C2	H9	107.324
H10	C3	H11	107.324	H12	C4	H13	107.197
H14	C5	H15	107.197	H16	C6	H17	108.514
H16	C6	H18	107.989	H17	C6	H18	108.131
H19	C7	H20	108.514	H19	C7	H21	107.989
H20	C7	H21	108.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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