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 QCISD/6-31G**

	hartrees
Energy at 0K	-311.374673
Energy at 298.15K	-311.390316
HF Energy	-310.234736
Nuclear repulsion energy	314.808232

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3002	48.58
2	A₁	3118	2935	43.23
3	A₁	3101	2919	19.12
4	A₁	3035	2858	81.99
5	A₁	1598	1504	0.01
6	A₁	1568	1476	4.44
7	A₁	1553	1462	0.04
8	A₁	1509	1420	0.92
9	A₁	1472	1386	0.99
10	A₁	1382	1301	1.66
11	A₁	1210	1139	2.82
12	A₁	1103	1038	5.97
13	A₁	1037	976	16.82
14	A₁	950	895	5.63
15	A₁	446	420	0.94
16	A₁	325	306	0.27
17	A₁	107	100	0.14
18	A₂	3182	2995	0.00
19	A₂	3159	2974	0.00
20	A₂	3064	2885	0.00
21	A₂	1559	1468	0.00
22	A₂	1352	1273	0.00
23	A₂	1304	1228	0.00
24	A₂	1216	1145	0.00
25	A₂	922	868	0.00
26	A₂	781	736	0.00
27	A₂	243	229	0.00
28	A₂	136	128	0.00
29	A₂	70	66	0.00
30	B₁	3182	2996	131.72
31	B₁	3159	2974	5.24
32	B₁	3064	2885	107.52
33	B₁	1559	1468	9.91
34	B₁	1355	1275	0.25
35	B₁	1312	1235	2.20
36	B₁	1243	1170	6.44
37	B₁	935	880	2.94
38	B₁	784	738	1.16
39	B₁	246	232	0.40
40	B₁	163	153	5.78
41	B₁	56	52	0.25
42	B₂	3189	3002	22.50
43	B₂	3117	2935	1.45
44	B₂	3101	2919	38.83
45	B₂	3024	2847	10.94
46	B₂	1580	1488	9.18
47	B₂	1566	1474	0.73
48	B₂	1552	1461	1.12
49	B₂	1473	1386	1.12
50	B₂	1462	1376	49.00
51	B₂	1363	1284	30.95
52	B₂	1201	1131	202.28
53	B₂	1161	1093	1.96
54	B₂	1088	1024	0.69
55	B₂	925	871	0.62
56	B₂	523	493	5.01
57	B₂	258	243	0.81

Unscaled Zero Point Vibrational Energy (zpe) 43664.0 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 41105.3 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 QCISD/6-31G**

A	B	C
0.45313	0.02658	0.02583

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.392
C2	0.000	1.178	-0.398
C3	0.000	-1.178	-0.398
C4	0.000	2.378	0.533
C5	0.000	-2.378	0.533
C6	0.000	3.702	-0.228
C7	0.000	-3.702	-0.228
H8	0.885	1.201	-1.051
H9	-0.885	1.201	-1.051
H10	-0.885	-1.201	-1.051
H11	0.885	-1.201	-1.051
H12	0.877	2.310	1.181
H13	-0.877	2.310	1.181
H14	-0.877	-2.310	1.181
H15	0.877	-2.310	1.181
H16	0.000	4.549	0.459
H17	-0.882	3.790	-0.865
H18	0.882	3.790	-0.865
H19	0.000	-4.549	0.459
H20	0.882	-3.790	-0.865
H21	-0.882	-3.790	-0.865

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	2.3819	2.3819	3.7539	3.7539	2.0749	2.0749	2.0749	2.0749	2.5941	2.5941	2.5941	2.5941	4.5494	4.0891	4.0891	4.5494	4.0891	4.0891
C2	1.4182		2.3562	1.5187	3.6757	2.5300	4.8834	1.0999	1.0999	2.6206	2.6206	2.1315	2.1315	3.9281	3.9281	3.4780	2.7961	2.7961	5.7907	5.0672	5.0672
C3	1.4182	2.3562		3.6757	1.5187	4.8834	2.5300	2.6206	2.6206	1.0999	1.0999	3.9281	3.9281	2.1315	2.1315	5.7907	5.0672	5.0672	3.4780	2.7961	2.7961
C4	2.3819	1.5187	3.6757		4.7553	1.5279	6.1275	2.1629	2.1629	4.0121	4.0121	1.0922	1.0922	4.8130	4.8130	2.1725	2.1747	2.1747	6.9269	6.3853	6.3853
C5	2.3819	3.6757	1.5187	4.7553		6.1275	1.5279	4.0121	4.0121	2.1629	2.1629	4.8130	4.8130	1.0922	1.0922	6.9269	6.3853	6.3853	2.1725	2.1747	2.1747
C6	3.7539	2.5300	4.8834	1.5279	6.1275		7.4047	2.7783	2.7783	5.0497	5.0497	2.1660	2.1660	6.2374	6.2374	1.0902	1.0920	1.0920	8.2798	7.5708	7.5708
C7	3.7539	4.8834	2.5300	6.1275	1.5279	7.4047		5.0497	5.0497	2.7783	2.7783	6.2374	6.2374	2.1660	2.1660	8.2798	7.5708	7.5708	1.0902	1.0920	1.0920
H8	2.0749	1.0999	2.6206	2.1629	4.0121	2.7783	5.0497		1.7697	2.9829	2.4012	2.4921	3.0522	4.5178	4.1600	3.7780	3.1402	2.5958	6.0099	4.9939	5.2973
H9	2.0749	1.0999	2.6206	2.1629	4.0121	2.7783	5.0497	1.7697		2.4012	2.9829	3.0522	2.4921	4.1600	4.5178	3.7780	2.5958	3.1402	6.0099	5.2973	4.9939
H10	2.0749	2.6206	1.0999	4.0121	2.1629	5.0497	2.7783	2.9829	2.4012		1.7697	4.5178	4.1600	2.4921	3.0522	6.0099	4.9939	5.2973	3.7780	3.1402	2.5958
H11	2.0749	2.6206	1.0999	4.0121	2.1629	5.0497	2.7783	2.4012	2.9829	1.7697		4.1600	4.5178	3.0522	2.4921	6.0099	5.2973	4.9939	3.7780	2.5958	3.1402
H12	2.5941	2.1315	3.9281	1.0922	4.8130	2.1660	6.2374	2.4921	3.0522	4.5178	4.1600		1.7546	4.9425	4.6206	2.5103	3.0775	2.5248	6.9526	6.4340	6.6703
H13	2.5941	2.1315	3.9281	1.0922	4.8130	2.1660	6.2374	3.0522	2.4921	4.1600	4.5178	1.7546		4.6206	4.9425	2.5103	2.5248	3.0775	6.9526	6.6703	6.4340
H14	2.5941	3.9281	2.1315	4.8130	1.0922	6.2374	2.1660	4.5178	4.1600	2.4921	3.0522	4.9425	4.6206		1.7546	6.9526	6.4340	6.6703	2.5103	3.0775	2.5248
H15	2.5941	3.9281	2.1315	4.8130	1.0922	6.2374	2.1660	4.1600	4.5178	3.0522	2.4921	4.6206	4.9425	1.7546		6.9526	6.6703	6.4340	2.5103	2.5248	3.0775
H16	4.5494	3.4780	5.7907	2.1725	6.9269	1.0902	8.2798	3.7780	3.7780	6.0099	6.0099	2.5103	2.5103	6.9526	6.9526		1.7632	1.7632	9.0977	8.4892	8.4892
H17	4.0891	2.7961	5.0672	2.1747	6.3853	1.0920	7.5708	3.1402	2.5958	4.9939	5.2973	3.0775	2.5248	6.4340	6.6703	1.7632		1.7646	8.4892	7.7823	7.5796
H18	4.0891	2.7961	5.0672	2.1747	6.3853	1.0920	7.5708	2.5958	3.1402	5.2973	4.9939	2.5248	3.0775	6.6703	6.4340	1.7632	1.7646		8.4892	7.5796	7.7823
H19	4.5494	5.7907	3.4780	6.9269	2.1725	8.2798	1.0902	6.0099	6.0099	3.7780	3.7780	6.9526	6.9526	2.5103	2.5103	9.0977	8.4892	8.4892		1.7632	1.7632
H20	4.0891	5.0672	2.7961	6.3853	2.1747	7.5708	1.0920	4.9939	5.2973	3.1402	2.5958	6.4340	6.6703	3.0775	2.5248	8.4892	7.7823	7.5796	1.7632		1.7646
H21	4.0891	5.0672	2.7961	6.3853	2.1747	7.5708	1.0920	5.2973	4.9939	2.5958	3.1402	6.6703	6.4340	2.5248	3.0775	8.4892	7.5796	7.7823	1.7632	1.7646

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	108.340	O1	C2	H8	110.336
O1	C2	H9	110.336	O1	C3	C5	108.340
O1	C3	H10	110.336	O1	C3	H11	110.336
C2	O1	C3	112.335	C2	C4	C6	112.284
C2	C4	H12	108.339	C2	C4	H13	108.339
C3	C5	C7	112.284	C3	C5	H14	108.339
C3	C5	H15	108.339	C4	C2	H8	110.357
C4	C2	H9	110.357	C4	C6	H16	111.047
C4	C6	H17	111.118	C4	C6	H18	111.118
C5	C3	H10	110.357	C5	C3	H11	110.357
C5	C7	H19	111.047	C5	C7	H20	111.118
C5	C7	H21	111.118	C6	C4	H12	110.409
C6	C4	H13	110.409	C7	C5	H14	110.409
C7	C5	H15	110.409	H8	C2	H9	107.122
H10	C3	H11	107.122	H12	C4	H13	106.878
H14	C5	H15	106.878	H16	C6	H17	107.800
H16	C6	H18	107.800	H17	C6	H18	107.800
H19	C7	H20	107.800	H19	C7	H21	107.800
H20	C7	H21	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-311.376221
Energy at 298.15K	-311.392096
HF Energy	-310.235086
Nuclear repulsion energy	325.840660

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3021	7.69
2	A	3180	2994	59.79
3	A	3151	2967	12.45
4	A	3107	2925	0.21
5	A	3104	2922	12.40
6	A	3071	2891	3.06
7	A	3039	2861	89.55
8	A	1593	1500	0.15
9	A	1569	1477	3.47
10	A	1554	1463	5.35
11	A	1540	1450	0.59
12	A	1498	1411	2.59
13	A	1470	1384	0.82
14	A	1426	1343	0.98
15	A	1351	1272	1.77
16	A	1299	1223	0.00
17	A	1221	1149	6.69
18	A	1180	1111	8.65
19	A	1120	1055	5.64
20	A	982	925	7.79
21	A	947	892	5.81
22	A	931	876	0.67
23	A	774	729	0.75
24	A	492	463	0.02
25	A	343	323	0.40
26	A	280	263	0.50
27	A	166	156	0.05
28	A	117	110	0.01
29	A	45	42	0.00
30	B	3209	3021	51.10
31	B	3180	2994	35.06
32	B	3151	2967	33.22
33	B	3107	2925	37.92
34	B	3104	2922	88.80
35	B	3071	2891	96.51
36	B	3028	2851	9.20
37	B	1575	1483	4.71
38	B	1568	1476	7.80
39	B	1554	1463	4.34
40	B	1540	1449	2.12
41	B	1471	1385	8.74
42	B	1446	1361	41.04
43	B	1417	1334	39.57
44	B	1342	1264	0.70
45	B	1310	1233	5.68
46	B	1225	1153	13.05
47	B	1204	1133	139.25
48	B	1146	1079	17.79
49	B	1057	995	29.61
50	B	962	906	1.06
51	B	908	855	0.04
52	B	807	760	0.99
53	B	511	481	1.39
54	B	329	309	0.49
55	B	237	223	2.79
56	B	170	160	4.65
57	B	77	72	1.44

Unscaled Zero Point Vibrational Energy (zpe) 43731.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 41169.1 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 QCISD/6-31G**

A	B	C
0.17715	0.03765	0.03575

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

Geometric Data calculated at QCISD/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.113
C2	0.026	1.180	0.901
C3	-0.026	-1.180	0.901
C4	0.000	2.378	-0.035
C5	0.000	-2.378	-0.035
C6	-1.265	2.429	-0.890
C7	1.265	-2.429	-0.890
H8	-0.843	1.204	1.575
H9	0.928	1.197	1.528
H10	0.843	-1.204	1.575
H11	-0.928	-1.197	1.528
H12	0.884	2.333	-0.675
H13	0.087	3.286	0.569
H14	-0.884	-2.333	-0.675
H15	-0.087	-3.286	0.569
H16	-1.257	3.298	-1.549
H17	-1.347	1.531	-1.500
H18	-2.155	2.493	-0.260
H19	1.257	-3.298	-1.549
H20	1.347	-1.531	-1.500
H21	2.155	-2.493	-0.260

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		1.4193	1.4193	2.3823	2.3823	2.9162	2.9162	2.0726	2.0724	2.0726	2.0724	2.6165	3.3188	2.6165	3.3188	3.9012	2.6001	3.3158	3.9012	2.6001	3.3158
C2	1.4193		2.3615	1.5195	3.6792	2.5357	4.2151	1.1000	1.0987	2.6089	2.6374	2.1327	2.1327	3.9568	4.4805	3.4832	2.7877	2.7970	5.2509	3.8550	4.4011
C3	1.4193	2.3615		3.6792	1.5195	4.2151	2.5357	2.6089	2.6374	1.1000	1.0987	3.9568	4.4805	2.1327	2.1327	5.2509	3.8550	4.4011	3.4832	2.7877	2.7970
C4	2.3823	1.5195	3.6792		4.7555	1.5274	5.0432	2.1631	2.1669	4.0159	4.0101	1.0928	1.0940	4.8357	5.6967	2.1730	2.1631	2.1694	6.0070	4.3863	5.3304
C5	2.3823	3.6792	1.5195	4.7555		5.0432	1.5274	4.0159	4.0101	2.1631	2.1669	4.8357	5.6967	1.0928	1.0940	6.0070	4.3863	5.3304	2.1730	2.1631	2.1694
C6	2.9162	2.5357	4.2151	1.5274	5.0432		5.4767	2.7843	3.4884	4.8694	4.3707	2.1617	2.1651	4.7819	6.0147	1.0908	1.0888	1.0924	6.2918	4.7826	6.0257
C7	2.9162	4.2151	2.5357	5.0432	1.5274	5.4767		4.8694	4.3707	2.7843	3.4884	4.7819	6.0147	2.1617	2.1651	6.2918	4.7826	6.0257	1.0908	1.0888	1.0924
H8	2.0726	1.1000	2.6089	2.1631	4.0159	2.7843	4.8694		1.7720	2.9392	2.4027	3.0529	2.4927	4.1918	4.6631	3.7837	3.1329	2.5974	5.8680	4.6614	5.1004
H9	2.0724	1.0987	2.6374	2.1669	4.0101	3.4884	4.3707	1.7720		2.4027	3.0296	2.4786	2.4479	4.5385	4.6957	4.3193	3.8018	3.7916	5.4568	4.0967	4.2792
H10	2.0726	2.6089	1.1000	4.0159	2.1631	4.8694	2.7843	2.9392	2.4027		1.7720	4.1918	4.6631	3.0529	2.4927	5.8680	4.6614	5.1004	3.7837	3.1329	2.5974
H11	2.0724	2.6374	1.0987	4.0101	2.1669	4.3707	3.4884	2.4027	3.0296	1.7720		4.5385	4.6957	2.4786	2.4479	5.4568	4.0967	4.2792	4.3193	3.8018	3.7916
H12	2.6165	2.1327	3.9568	1.0928	4.8357	2.1617	4.7819	3.0529	2.4786	4.1918	4.5385		1.7582	4.9900	5.8366	2.5063	2.5105	3.0713	5.7103	3.9781	5.0073
H13	3.3188	2.1327	4.4805	1.0940	5.6967	2.1651	6.0147	2.4927	2.4479	4.6631	4.6957	1.7582		5.8366	6.5748	2.5085	3.0685	2.5178	7.0145	5.3920	6.1934
H14	2.6165	3.9568	2.1327	4.8357	1.0928	4.7819	2.1617	4.1918	4.5385	3.0529	2.4786	4.9900	5.8366		1.7582	5.7103	3.9781	5.0073	2.5063	2.5105	3.0713
H15	3.3188	4.4805	2.1327	5.6967	1.0940	6.0147	2.1651	4.6631	4.6957	2.4927	2.4479	5.8366	6.5748	1.7582		7.0145	5.3920	6.1934	2.5085	3.0685	2.5178
H16	3.9012	3.4832	5.2509	2.1730	6.0070	1.0908	6.2918	3.7837	4.3193	5.8680	5.4568	2.5063	2.5085	5.7103	7.0145		1.7695	1.7654	7.0583	5.4863	6.8433
H17	2.6001	2.7877	3.8550	2.1631	4.3863	1.0888	4.7826	3.1329	3.8018	4.6614	4.0967	2.5105	3.0685	3.9781	5.3920	1.7695		1.7651	5.4863	4.0783	5.4762
H18	3.3158	2.7970	4.4011	2.1694	5.3304	1.0924	6.0257	2.5974	3.7916	5.1004	4.2792	3.0713	2.5178	5.0073	6.1934	1.7654	1.7651		6.8433	5.4762	6.5895
H19	3.9012	5.2509	3.4832	6.0070	2.1730	6.2918	1.0908	5.8680	5.4568	3.7837	4.3193	5.7103	7.0145	2.5063	2.5085	7.0583	5.4863	6.8433		1.7695	1.7654
H20	2.6001	3.8550	2.7877	4.3863	2.1631	4.7826	1.0888	4.6614	4.0967	3.1329	3.8018	3.9781	5.3920	2.5105	3.0685	5.4863	4.0783	5.4762	1.7695		1.7651
H21	3.3158	4.4011	2.7970	5.3304	2.1694	6.0257	1.0924	5.1004	4.2792	2.5974	3.7916	5.0073	6.1934	3.0713	2.5178	6.8433	5.4762	6.5895	1.7654	1.7651

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	108.268	O1	C2	H8	110.068
O1	C2	H9	110.125	O1	C3	C5	108.268
O1	C3	H10	110.068	O1	C3	H11	110.125
C2	O1	C3	112.593	C2	C4	C6	112.652
C2	C4	H12	108.343	C2	C4	H13	108.277
C3	C5	C7	112.652	C3	C5	H14	108.343
C3	C5	H15	108.277	C4	C2	H8	110.304
C4	C2	H9	110.684	C4	C6	H16	111.086
C4	C6	H17	110.417	C4	C6	H18	110.706
C5	C3	H10	110.304	C5	C3	H11	110.684
C5	C7	H19	111.086	C5	C7	H20	110.417
C5	C7	H21	110.706	C6	C4	H12	110.073
C6	C4	H13	110.274	C7	C5	H14	110.073
C7	C5	H15	110.274	H8	C2	H9	107.398
H10	C3	H11	107.398	H12	C4	H13	107.036
H14	C5	H15	107.036	H16	C6	H17	108.557
H16	C6	H18	107.927	H17	C6	H18	108.047
H19	C7	H20	108.557	H19	C7	H21	107.927
H20	C7	H21	108.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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