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 CCD/6-31G*

	hartrees
Energy at 0K	-311.249855
Energy at 298.15K	-311.265511
HF Energy	-310.212041
Nuclear repulsion energy	314.439446

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	2988	42.02
2	A₁	3088	2923	40.45
3	A₁	3073	2908	14.96
4	A₁	3011	2850	72.05
5	A₁	1593	1508	0.40
6	A₁	1563	1480	7.39
7	A₁	1550	1467	0.02
8	A₁	1507	1426	0.37
9	A₁	1471	1393	1.93
10	A₁	1381	1307	2.31
11	A₁	1213	1148	2.77
12	A₁	1108	1048	6.64
13	A₁	1045	989	16.68
14	A₁	953	902	7.10
15	A₁	451	427	0.81
16	A₁	326	309	0.23
17	A₁	108	102	0.19
18	A₂	3151	2982	0.00
19	A₂	3128	2961	0.00
20	A₂	3041	2878	0.00
21	A₂	1554	1471	0.00
22	A₂	1350	1277	0.00
23	A₂	1303	1234	0.00
24	A₂	1218	1153	0.00
25	A₂	924	874	0.00
26	A₂	783	741	0.00
27	A₂	243	230	0.00
28	A₂	138	131	0.00
29	A₂	75	71	0.00
30	B₁	3151	2982	113.49
31	B₁	3128	2961	5.42
32	B₁	3041	2878	96.40
33	B₁	1554	1471	13.92
34	B₁	1353	1281	0.23
35	B₁	1311	1241	2.51
36	B₁	1243	1177	5.45
37	B₁	937	887	3.27
38	B₁	787	745	2.49
39	B₁	247	234	0.39
40	B₁	166	157	6.26
41	B₁	57	54	0.28
42	B₂	3157	2988	19.14
43	B₂	3088	2923	2.12
44	B₂	3072	2908	34.17
45	B₂	3001	2841	8.42
46	B₂	1576	1492	9.27
47	B₂	1561	1478	0.75
48	B₂	1549	1466	2.65
49	B₂	1472	1393	0.35
50	B₂	1461	1383	50.06
51	B₂	1363	1290	20.01
52	B₂	1215	1150	197.76
53	B₂	1162	1100	2.29
54	B₂	1091	1032	0.31
55	B₂	928	878	1.45
56	B₂	526	498	5.51
57	B₂	261	247	0.95

Unscaled Zero Point Vibrational Energy (zpe) 43481.0 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 41154.7 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 CCD/6-31G*

A	B	C
0.45110	0.02656	0.02581

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.387
C2	0.000	1.181	-0.398
C3	0.000	-1.181	-0.398
C4	0.000	2.383	0.534
C5	0.000	-2.383	0.534
C6	0.000	3.711	-0.226
C7	0.000	-3.711	-0.226
H8	0.889	1.202	-1.054
H9	-0.889	1.202	-1.054
H10	-0.889	-1.202	-1.054
H11	0.889	-1.202	-1.054
H12	0.881	2.314	1.185
H13	-0.881	2.314	1.185
H14	-0.881	-2.314	1.185
H15	0.881	-2.314	1.185
H16	0.000	4.562	0.465
H17	-0.887	3.801	-0.867
H18	0.887	3.801	-0.867
H19	0.000	-4.562	0.465
H20	0.887	-3.801	-0.867
H21	-0.887	-3.801	-0.867

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		1.4182	1.4182	2.3872	2.3872	3.7611	3.7611	2.0761	2.0761	2.0761	2.0761	2.6016	2.6016	2.6016	2.6016	4.5624	4.0993	4.0993	4.5624	4.0993	4.0993
C2	1.4182		2.3620	1.5208	3.6835	2.5356	4.8948	1.1046	1.1046	2.6261	2.6261	2.1370	2.1370	3.9369	3.9369	3.4891	2.8052	2.8052	5.8072	5.0817	5.0817
C3	1.4182	2.3620		3.6835	1.5208	4.8948	2.5356	2.6261	2.6261	1.1046	1.1046	3.9369	3.9369	2.1370	2.1370	5.8072	5.0817	5.0817	3.4891	2.8052	2.8052
C4	2.3872	1.5208	3.6835		4.7653	1.5303	6.1407	2.1693	2.1693	4.0197	4.0197	1.0974	1.0974	4.8229	4.8229	2.1802	2.1815	2.1815	6.9447	6.4018	6.4018
C5	2.3872	3.6835	1.5208	4.7653		6.1407	1.5303	4.0197	4.0197	2.1693	2.1693	4.8229	4.8229	1.0974	1.0974	6.9447	6.4018	6.4018	2.1802	2.1815	2.1815
C6	3.7611	2.5356	4.8948	1.5303	6.1407		7.4216	2.7877	2.7877	5.0603	5.0603	2.1720	2.1720	6.2505	6.2505	1.0960	1.0974	1.0974	8.3013	7.5908	7.5908
C7	3.7611	4.8948	2.5356	6.1407	1.5303	7.4216		5.0603	5.0603	2.7877	2.7877	6.2505	6.2505	2.1720	2.1720	8.3013	7.5908	7.5908	1.0960	1.0974	1.0974
H8	2.0761	1.1046	2.6261	2.1693	4.0197	2.7877	5.0603		1.7774	2.9890	2.4032	2.5004	3.0630	4.5283	4.1683	3.7929	3.1532	2.6060	6.0259	5.0059	5.3114
H9	2.0761	1.1046	2.6261	2.1693	4.0197	2.7877	5.0603	1.7774		2.4032	2.9890	3.0630	2.5004	4.1683	4.5283	3.7929	2.6060	3.1532	6.0259	5.3114	5.0059
H10	2.0761	2.6261	1.1046	4.0197	2.1693	5.0603	2.7877	2.9890	2.4032		1.7774	4.5283	4.1683	2.5004	3.0630	6.0259	5.0059	5.3114	3.7929	3.1532	2.6060
H11	2.0761	2.6261	1.1046	4.0197	2.1693	5.0603	2.7877	2.4032	2.9890	1.7774		4.1683	4.5283	3.0630	2.5004	6.0259	5.3114	5.0059	3.7929	2.6060	3.1532
H12	2.6016	2.1370	3.9369	1.0974	4.8229	2.1720	6.2505	2.5004	3.0630	4.5283	4.1683		1.7612	4.9523	4.6286	2.5191	3.0891	2.5338	6.9696	6.4502	6.6879
H13	2.6016	2.1370	3.9369	1.0974	4.8229	2.1720	6.2505	3.0630	2.5004	4.1683	4.5283	1.7612		4.6286	4.9523	2.5191	2.5338	3.0891	6.9696	6.6879	6.4502
H14	2.6016	3.9369	2.1370	4.8229	1.0974	6.2505	2.1720	4.5283	4.1683	2.5004	3.0630	4.9523	4.6286		1.7612	6.9696	6.4502	6.6879	2.5191	3.0891	2.5338
H15	2.6016	3.9369	2.1370	4.8229	1.0974	6.2505	2.1720	4.1683	4.5283	3.0630	2.5004	4.6286	4.9523	1.7612		6.9696	6.6879	6.4502	2.5191	2.5338	3.0891
H16	4.5624	3.4891	5.8072	2.1802	6.9447	1.0960	8.3013	3.7929	3.7929	6.0259	6.0259	2.5191	2.5191	6.9696	6.9696		1.7712	1.7712	9.1235	8.5142	8.5142
H17	4.0993	2.8052	5.0817	2.1815	6.4018	1.0974	7.5908	3.1532	2.6060	5.0059	5.3114	3.0891	2.5338	6.4502	6.6879	1.7712		1.7731	8.5142	7.8057	7.6017
H18	4.0993	2.8052	5.0817	2.1815	6.4018	1.0974	7.5908	2.6060	3.1532	5.3114	5.0059	2.5338	3.0891	6.6879	6.4502	1.7712	1.7731		8.5142	7.6017	7.8057
H19	4.5624	5.8072	3.4891	6.9447	2.1802	8.3013	1.0960	6.0259	6.0259	3.7929	3.7929	6.9696	6.9696	2.5191	2.5191	9.1235	8.5142	8.5142		1.7712	1.7712
H20	4.0993	5.0817	2.8052	6.4018	2.1815	7.5908	1.0974	5.0059	5.3114	3.1532	2.6060	6.4502	6.6879	3.0891	2.5338	8.5142	7.8057	7.6017	1.7712		1.7731
H21	4.0993	5.0817	2.8052	6.4018	2.1815	7.5908	1.0974	5.3114	5.0059	2.6060	3.1532	6.6879	6.4502	2.5338	3.0891	8.5142	7.6017	7.8057	1.7712	1.7731

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	108.578	O1	C2	H8	110.134
O1	C2	H9	110.134	O1	C3	C5	108.578
O1	C3	H10	110.134	O1	C3	H11	110.134
C2	O1	C3	112.757	C2	C4	C6	112.417
C2	C4	H12	108.331	C2	C4	H13	108.331
C3	C5	C7	112.417	C3	C5	H14	108.331
C3	C5	H15	108.331	C4	C2	H8	110.433
C4	C2	H9	110.433	C4	C6	H16	111.152
C4	C6	H17	111.169	C4	C6	H18	111.169
C5	C3	H10	110.433	C5	C3	H11	110.433
C5	C7	H19	111.152	C5	C7	H20	111.169
C5	C7	H21	111.169	C6	C4	H12	110.417
C6	C4	H13	110.417	C7	C5	H14	110.417
C7	C5	H15	110.417	H8	C2	H9	107.128
H10	C3	H11	107.128	H12	C4	H13	106.729
H14	C5	H15	106.729	H16	C6	H17	107.704
H16	C6	H18	107.704	H17	C6	H18	107.775
H19	C7	H20	107.704	H19	C7	H21	107.704
H20	C7	H21	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-311.251244
Energy at 298.15K	-311.267112
HF Energy	-310.212457
Nuclear repulsion energy	325.318964

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 CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3009	6.62
2	A	3150	2981	50.73
3	A	3121	2954	11.09
4	A	3078	2914	0.13
5	A	3076	2912	11.53
6	A	3046	2883	2.39
7	A	3014	2853	79.58
8	A	1589	1504	0.98
9	A	1563	1479	5.06
10	A	1549	1466	5.94
11	A	1539	1457	0.53
12	A	1496	1416	2.31
13	A	1469	1391	1.69
14	A	1425	1349	0.12
15	A	1349	1277	2.45
16	A	1300	1231	0.00
17	A	1223	1158	7.35
18	A	1183	1119	9.96
19	A	1126	1066	5.60
20	A	987	935	7.36
21	A	949	898	6.71
22	A	934	884	0.48
23	A	777	735	0.28
24	A	495	469	0.03
25	A	345	327	0.45
26	A	279	264	0.51
27	A	167	158	0.07
28	A	117	111	0.02
29	A	46	44	0.00
30	B	3179	3009	42.96
31	B	3150	2982	30.97
32	B	3121	2954	29.91
33	B	3078	2913	26.88
34	B	3076	2912	86.33
35	B	3046	2883	85.28
36	B	3005	2844	7.13
37	B	1571	1487	4.71
38	B	1562	1478	11.21
39	B	1549	1466	7.00
40	B	1539	1457	2.79
41	B	1470	1391	11.44
42	B	1445	1368	38.98
43	B	1417	1341	29.68
44	B	1341	1269	1.62
45	B	1312	1242	5.81
46	B	1227	1161	33.84
47	B	1214	1149	117.80
48	B	1148	1087	15.74
49	B	1061	1004	29.20
50	B	964	912	1.25
51	B	911	862	0.20
52	B	810	766	2.06
53	B	514	487	1.46
54	B	331	313	0.66
55	B	236	223	2.85
56	B	171	162	5.09
57	B	78	74	1.55

Unscaled Zero Point Vibrational Energy (zpe) 43547.7 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 41217.9 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 CCD/6-31G*

A	B	C
0.17690	0.03752	0.03561

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

Geometric Data calculated at CCD/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.115
C2	0.021	1.180	0.901
C3	-0.021	-1.180	0.901
C4	0.000	2.379	-0.034
C5	0.000	-2.379	-0.034
C6	-1.264	2.437	-0.892
C7	1.264	-2.437	-0.892
H8	-0.855	1.203	1.574
H9	0.925	1.197	1.535
H10	0.855	-1.203	1.574
H11	-0.925	-1.197	1.535
H12	0.890	2.332	-0.676
H13	0.091	3.291	0.573
H14	-0.890	-2.332	-0.676
H15	-0.091	-3.291	0.573
H16	-1.252	3.312	-1.552
H17	-1.349	1.537	-1.509
H18	-2.160	2.503	-0.261
H19	1.252	-3.312	-1.552
H20	1.349	-1.537	-1.509
H21	2.160	-2.503	-0.261

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		1.4181	1.4181	2.3836	2.3836	2.9240	2.9240	2.0749	2.0742	2.0749	2.0742	2.6182	3.3242	2.6182	3.3242	3.9136	2.6118	3.3273	3.9136	2.6118	3.3273
C2	1.4181		2.3609	1.5202	3.6799	2.5385	4.2240	1.1048	1.1038	2.6128	2.6356	2.1370	2.1375	3.9562	4.4850	3.4905	2.7951	2.8030	5.2643	3.8674	4.4148
C3	1.4181	2.3609		3.6799	1.5202	4.2240	2.5385	2.6128	2.6356	1.1048	1.1038	3.9562	4.4850	2.1370	2.1375	5.2643	3.8674	4.4148	3.4905	2.7951	2.8030
C4	2.3836	1.5202	3.6799		4.7578	1.5285	5.0523	2.1676	2.1708	4.0180	4.0125	1.0979	1.0993	4.8370	5.7032	2.1781	2.1689	2.1753	6.0214	4.3971	5.3431
C5	2.3836	3.6799	1.5202	4.7578		5.0523	1.5285	4.0180	4.0125	2.1676	2.1708	4.8370	5.7032	1.0979	1.0993	6.0214	4.3971	5.3431	2.1781	2.1689	2.1753
C6	2.9240	2.5385	4.2240	1.5285	5.0523		5.4902	2.7873	3.4949	4.8801	4.3824	2.1666	2.1699	4.7885	6.0277	1.0964	1.0941	1.0977	6.3097	4.7963	6.0432
C7	2.9240	4.2240	2.5385	5.0523	1.5285	5.4902		4.8801	4.3824	2.7873	3.4949	4.7885	6.0277	2.1666	2.1699	6.3097	4.7963	6.0432	1.0964	1.0941	1.0977
H8	2.0749	1.1048	2.6128	2.1676	4.0180	2.7873	4.8801		1.7802	2.9514	2.4009	3.0624	2.5016	4.1900	4.6672	3.7920	3.1398	2.6001	5.8817	4.6765	5.1175
H9	2.0742	1.1038	2.6356	2.1708	4.0125	3.4949	4.3824	1.7802		2.4009	3.0249	2.4850	2.4511	4.5419	4.7009	4.3292	3.8144	3.8008	5.4739	4.1132	4.2939
H10	2.0749	2.6128	1.1048	4.0180	2.1676	4.8801	2.7873	2.9514	2.4009		1.7802	4.1900	4.6672	3.0624	2.5016	5.8817	4.6765	5.1175	3.7920	3.1398	2.6001
H11	2.0742	2.6356	1.1038	4.0125	2.1708	4.3824	3.4949	2.4009	3.0249	1.7802		4.5419	4.7009	2.4850	2.4511	5.4739	4.1132	4.2939	4.3292	3.8144	3.8008
H12	2.6182	2.1370	3.9562	1.0979	4.8370	2.1666	4.7885	3.0624	2.4850	4.1900	4.5419		1.7654	4.9919	5.8430	2.5129	2.5175	3.0821	5.7230	3.9848	5.0162
H13	3.3242	2.1375	4.4850	1.0993	5.7032	2.1699	6.0277	2.5016	2.4511	4.6672	4.7009	1.7654		5.8430	6.5850	2.5139	3.0792	2.5262	7.0331	5.4068	6.2088
H14	2.6182	3.9562	2.1370	4.8370	1.0979	4.7885	2.1666	4.1900	4.5419	3.0624	2.4850	4.9919	5.8430		1.7654	5.7230	3.9848	5.0162	2.5129	2.5175	3.0821
H15	3.3242	4.4850	2.1375	5.7032	1.0993	6.0277	2.1699	4.6672	4.7009	2.5016	2.4511	5.8430	6.5850	1.7654		7.0331	5.4068	6.2088	2.5139	3.0792	2.5262
H16	3.9136	3.4905	5.2643	2.1781	6.0214	1.0964	6.3097	3.7920	4.3292	5.8817	5.4739	2.5129	2.5139	5.7230	7.0331		1.7775	1.7737	7.0809	5.5030	6.8642
H17	2.6118	2.7951	3.8674	2.1689	4.3971	1.0941	4.7963	3.1398	3.8144	4.6765	4.1132	2.5175	3.0792	3.9848	5.4068	1.7775		1.7735	5.5030	4.0912	5.4950
H18	3.3273	2.8030	4.4148	2.1753	5.3431	1.0977	6.0432	2.6001	3.8008	5.1175	4.2939	3.0821	2.5262	5.0162	6.2088	1.7737	1.7735		6.8642	5.4950	6.6120
H19	3.9136	5.2643	3.4905	6.0214	2.1781	6.3097	1.0964	5.8817	5.4739	3.7920	4.3292	5.7230	7.0331	2.5129	2.5139	7.0809	5.5030	6.8642		1.7775	1.7737
H20	2.6118	3.8674	2.7951	4.3971	2.1689	4.7963	1.0941	4.6765	4.1132	3.1398	3.8144	3.9848	5.4068	2.5175	3.0792	5.5030	4.0912	5.4950	1.7775		1.7735
H21	3.3273	4.4148	2.8030	5.3431	2.1753	6.0432	1.0977	5.1175	4.2939	2.6001	3.8008	5.0162	6.2088	3.0821	2.5262	6.8642	5.4950	6.6120	1.7737	1.7735

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	108.376	O1	C2	H8	110.039
O1	C2	H9	110.043	O1	C3	C5	108.376
O1	C3	H10	110.039	O1	C3	H11	110.043
C2	O1	C3	112.694	C2	C4	C6	112.743
C2	C4	H12	108.335	C2	C4	H13	108.300
C3	C5	C7	112.743	C3	C5	H14	108.335
C3	C5	H15	108.300	C4	C2	H8	110.326
C4	C2	H9	110.644	C4	C6	H16	111.086
C4	C6	H17	110.489	C4	C6	H18	110.784
C5	C3	H10	110.326	C5	C3	H11	110.644
C5	C7	H19	111.086	C5	C7	H20	110.489
C5	C7	H21	110.784	C6	C4	H12	110.078
C6	C4	H13	110.263	C7	C5	H14	110.078
C7	C5	H15	110.263	H8	C2	H9	107.417
H10	C3	H11	107.417	H12	C4	H13	106.925
H14	C5	H15	106.925	H16	C6	H17	108.475
H16	C6	H18	107.880	H17	C6	H18	108.020
H19	C7	H20	108.475	H19	C7	H21	107.880
H20	C7	H21	108.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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