CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-309.503560
Energy at 298.15K
HF Energy	-308.909435
Nuclear repulsion energy	332.537761

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	2990	48.03
2	A	3187	2980	49.75
3	A	3167	2961	74.71
4	A	3159	2955	17.35
5	A	3147	2943	34.86
6	A	3139	2936	41.66
7	A	3121	2919	42.38
8	A	3111	2910	46.00
9	A	3110	2908	56.50
10	A	3100	2899	11.73
11	A	3097	2896	37.28
12	A	3091	2891	20.27
13	A	1620	1515	8.77
14	A	1611	1507	2.83
15	A	1603	1499	1.75
16	A	1600	1496	4.52
17	A	1597	1493	2.81
18	A	1587	1484	3.95
19	A	1498	1401	1.44
20	A	1487	1391	7.53
21	A	1484	1388	0.42
22	A	1472	1377	0.75
23	A	1464	1369	2.37
24	A	1461	1366	7.82
25	A	1383	1293	3.39
26	A	1380	1290	1.82
27	A	1352	1264	2.40
28	A	1331	1245	16.77
29	A	1313	1228	1.55
30	A	1276	1193	4.23
31	A	1236	1155	47.38
32	A	1186	1109	33.01
33	A	1176	1100	19.01
34	A	1105	1034	1.78
35	A	1093	1022	16.25
36	A	1058	989	12.53
37	A	1043	976	17.85
38	A	959	897	0.16
39	A	944	883	4.81
40	A	888	831	1.81
41	A	877	820	2.65
42	A	844	789	8.66
43	A	786	735	2.11
44	A	581	544	9.57
45	A	529	495	2.91
46	A	426	398	2.63
47	A	363	339	1.52
48	A	332	311	0.32
49	A	283	265	4.85
50	A	195	183	3.92
51	A	142	133	4.78

Unscaled Zero Point Vibrational Energy (zpe) 40093.8 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 37495.7 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 CID/6-31G

A	B	C
0.10952	0.09882	0.05957

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

Geometric Data calculated at CID/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.677	-1.268	-0.489
C2	-1.704	-0.350	-0.040
C3	-1.175	1.022	0.418
C4	0.043	1.527	-0.386
C5	1.390	0.971	0.131
C6	1.623	-0.533	-0.110
C7	0.486	-1.442	0.364
H8	-2.347	-0.237	-0.912
H9	-2.291	-0.816	0.761
H10	-2.001	1.736	0.336
H11	-0.906	0.990	1.480
H12	-0.081	1.282	-1.446
H13	0.080	2.619	-0.314
H14	2.209	1.526	-0.341
H15	1.457	1.179	1.207
H16	1.756	-0.718	-1.181
H17	2.553	-0.835	0.386
H18	0.230	-1.257	1.414
H19	0.769	-2.490	0.265

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4494	2.5129	2.8887	3.1101	2.4438	1.4520	2.0083	2.0914	3.3857	3.0047	2.7881	3.9647	4.0193	3.6631	2.5880	3.3741	2.1080	2.0374
C2	1.4494		1.5398	2.5882	3.3692	3.3330	2.4801	1.0900	1.0964	2.1405	2.1776	2.6973	3.4754	4.3497	3.7263	3.6617	4.3058	2.5840	3.2847
C3	2.5129	1.5398		1.5448	2.5819	3.2444	2.9715	2.1743	2.1771	1.0956	1.0958	2.1767	2.1600	3.5042	2.7521	3.7643	4.1649	2.8562	4.0170
C4	2.8887	2.5882	1.5448		1.5461	2.6110	3.0940	3.0172	3.5009	2.1787	2.1610	1.0949	1.0952	2.1656	2.1577	2.9332	3.5320	3.3204	4.1341
C5	3.1101	3.3692	2.5819	1.5461		1.5415	2.5875	4.0640	4.1409	3.4831	2.6631	2.1785	2.1519	1.0954	1.0979	2.1695	2.1633	2.8207	3.5195
C6	2.4438	3.3330	3.2444	2.6110	1.5415		1.5307	4.0610	4.0202	4.2996	3.3532	2.8249	3.5159	2.1534	2.1669	1.0944	1.0966	2.1878	2.1680
C7	1.4520	2.4801	2.9715	3.0940	2.5875	1.5307		3.3325	2.8747	4.0357	3.0160	3.3184	4.1374	3.5032	2.9196	2.1264	2.1544	1.0968	1.0906
H8	2.0083	1.0900	2.1743	3.0172	4.0640	4.0610	3.3325		1.7713	2.3604	3.0505	2.7796	3.7959	4.9180	4.5789	4.1393	5.1043	3.6187	4.0215
H9	2.0914	1.0964	2.1771	3.5009	4.1409	4.0202	2.8747	1.7713		2.6030	2.3871	3.7622	4.3106	5.1912	4.2697	4.4898	4.8590	2.6422	3.5238
H10	3.3857	2.1405	1.0956	2.1787	3.4831	4.2996	4.0357	2.3604	2.6030		1.7507	2.6591	2.3532	4.2693	3.6095	4.7370	5.2304	3.8858	5.0540
H11	3.0047	2.1776	1.0958	2.1610	2.6631	3.3532	3.0160	3.0505	2.3871	1.7507		3.0534	2.6164	3.6472	2.3859	4.1326	4.0608	2.5186	4.0489
H12	2.7881	2.6973	2.1767	1.0949	2.1785	2.8249	3.3184	2.7796	3.7622	2.6591	3.0534		1.7595	2.5534	3.0676	2.7277	3.8436	3.8364	4.2280
H13	3.9647	3.4754	2.1600	1.0952	2.1519	3.5159	4.1374	3.7959	4.3106	2.3532	2.6164	1.7595		2.3927	2.5065	3.8334	4.3056	4.2467	5.1884
H14	4.0193	4.3497	3.5042	2.1656	1.0954	2.1534	3.5032	4.9180	5.1912	4.2693	3.6472	2.5534	2.3927		1.7555	2.4382	2.4946	3.8391	4.3095
H15	3.6631	3.7263	2.7521	2.1577	1.0979	2.1669	2.9196	4.5789	4.2697	3.6095	2.3859	3.0676	2.5065	1.7555		3.0642	2.4357	2.7353	3.8506
H16	2.5880	3.6617	3.7643	2.9332	2.1695	1.0944	2.1264	4.1393	4.4898	4.7370	4.1326	2.7277	3.8334	2.4382	3.0642		1.7623	3.0578	2.4911
H17	3.3741	4.3058	4.1649	3.5320	2.1633	1.0966	2.1544	5.1043	4.8590	5.2304	4.0608	3.8436	4.3056	2.4946	2.4357	1.7623		2.5746	2.4367
H18	2.1080	2.5840	2.8562	3.3204	2.8207	2.1878	1.0968	3.6187	2.6422	3.8858	2.5186	3.8364	4.2467	3.8391	2.7353	3.0578	2.5746		1.7699
H19	2.0374	3.2847	4.0170	4.1341	3.5195	2.1680	1.0906	4.0215	3.5238	5.0540	4.0489	4.2280	5.1884	4.3095	3.8506	2.4911	2.4367	1.7699

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.385	O1	C2	H8	103.623
O1	C2	H9	109.695	O1	C7	C6	110.007
O1	C7	H18	110.825	O1	C7	H19	105.627
C2	O1	C7	117.469	C2	C3	C4	114.081
C2	C3	H10	107.430	C2	C3	H11	110.289
C3	C2	H8	110.374	C3	C2	H9	110.216
C3	C4	C5	113.298	C3	C4	H12	109.927
C3	C4	H13	108.603	C4	C3	H10	110.038
C4	C3	H11	108.650	C4	C5	C6	115.481
C4	C5	H14	108.935	C4	C5	H15	108.189
C5	C4	H12	109.973	C5	C4	H13	107.898
C5	C6	C7	114.757	C5	C6	H16	109.623
C5	C6	H17	109.010	C6	C5	H14	108.314
C6	C5	H15	109.214	C6	C7	H18	111.687
C6	C7	H19	110.477	C7	C6	H16	107.028
C7	C6	H17	109.053	H8	C2	H9	108.221
H10	C3	H11	106.050	H12	C4	H13	106.911
H14	C5	H15	106.329	H16	C6	H17	107.092
H18	C7	H19	108.029

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CID/6-31G

States and conformations

	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 C6H12O (Oxepane)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)