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	-309.858207
Energy at 298.15K
HF Energy	-309.044102
Nuclear repulsion energy	336.977522

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	3234	2987	70.25
2	A	3222	2976	68.96
3	A	3218	2972	31.98
4	A	3213	2967	43.50
5	A	3203	2958	24.16
6	A	3197	2953	39.50
7	A	3174	2932	20.56
8	A	3167	2926	36.31
9	A	3165	2924	39.04
10	A	3151	2911	20.16
11	A	3150	2910	30.35
12	A	3136	2897	61.20
13	A	1628	1504	4.53
14	A	1616	1493	1.78
15	A	1606	1484	4.22
16	A	1601	1479	4.73
17	A	1595	1473	4.47
18	A	1583	1462	2.37
19	A	1523	1407	7.47
20	A	1503	1389	13.06
21	A	1501	1387	1.64
22	A	1494	1380	8.05
23	A	1482	1369	1.66
24	A	1453	1343	0.06
25	A	1410	1303	5.40
26	A	1399	1292	21.98
27	A	1373	1268	6.01
28	A	1354	1251	28.52
29	A	1325	1224	2.94
30	A	1289	1190	12.83
31	A	1277	1180	90.32
32	A	1218	1125	14.90
33	A	1187	1096	3.25
34	A	1113	1028	4.54
35	A	1098	1014	10.83
36	A	1091	1008	10.63
37	A	1056	976	7.56
38	A	966	892	2.19
39	A	962	888	2.30
40	A	915	845	3.62
41	A	889	821	3.75
42	A	865	799	5.45
43	A	808	746	1.06
44	A	597	552	7.26
45	A	535	495	2.42
46	A	439	405	1.95
47	A	374	345	0.90
48	A	339	313	0.12
49	A	286	265	3.08
50	A	203	187	2.77
51	A	157	145	2.91

Unscaled Zero Point Vibrational Energy (zpe) 40669.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 37565.9 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 CID/6-31G*

A	B	C
0.11242	0.10169	0.06130

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	-0.742	-1.201	-0.492
C2	-1.683	-0.260	-0.038
C3	-1.091	1.075	0.412
C4	0.141	1.510	-0.382
C5	1.437	0.876	0.127
C6	1.563	-0.628	-0.098
C7	0.362	-1.443	0.351
H8	-2.341	-0.102	-0.889
H9	-2.287	-0.687	0.768
H10	-1.878	1.825	0.328
H11	-0.831	1.037	1.470
H12	0.003	1.286	-1.440
H13	0.243	2.592	-0.302
H14	2.286	1.368	-0.348
H15	1.524	1.088	1.195
H16	1.703	-0.831	-1.160
H17	2.455	-0.994	0.414
H18	0.110	-1.245	1.396
H19	0.587	-2.504	0.268

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4063	2.4735	2.8532	3.0728	2.4073	1.4094	1.9805	2.0581	3.3343	2.9778	2.7642	3.9233	3.9734	3.6355	2.5620	3.3289	2.0711	2.0104
C2	1.4063		1.5276	2.5645	3.3239	3.2672	2.3942	1.0870	1.0938	2.1251	2.1640	2.6829	3.4512	4.3006	3.6902	3.6128	4.2265	2.4983	3.2069
C3	2.4735	1.5276		1.5289	2.5515	3.1943	2.9074	2.1535	2.1591	1.0904	1.0904	2.1612	2.1429	3.4736	2.7294	3.7296	4.1051	2.7915	3.9555
C4	2.8532	2.5645	1.5289		1.5294	2.5829	3.0501	3.0021	3.4704	2.1633	2.1441	1.0901	1.0897	2.1494	2.1388	2.9194	3.5003	3.2785	4.0906
C5	3.0728	3.3239	2.5515	1.5294		1.5258	2.5654	4.0316	4.0888	3.4538	2.6404	2.1628	2.1341	1.0902	1.0922	2.1536	2.1479	2.8048	3.4880
C6	2.4073	3.2672	3.1943	2.5829	1.5258		1.5192	4.0173	3.9462	4.2471	3.3110	2.8101	3.4859	2.1375	2.1490	1.0898	1.0915	2.1731	2.1464
C7	1.4094	2.3942	2.9074	3.0501	2.5654	1.5192		3.2616	2.7855	3.9616	2.9709	3.2836	4.0890	3.4771	2.9098	2.1112	2.1415	1.0926	1.0881
H8	1.9805	1.0870	2.1535	3.0021	4.0316	4.0173	3.2616		1.7579	2.3247	3.0236	2.7789	3.7780	4.8841	4.5485	4.1180	5.0485	3.5401	3.9601
H9	2.0581	1.0938	2.1591	3.4704	4.0888	3.9462	2.7855	1.7579		2.5829	2.3640	3.7431	4.2778	5.1358	4.2254	4.4337	4.7646	2.5399	3.4363
H10	3.3343	2.1251	1.0904	2.1633	3.4538	4.2471	3.9616	2.3247	2.5829		1.7385	2.6368	2.3421	4.2429	3.5871	4.7000	5.1696	3.8102	4.9819
H11	2.9778	2.1640	1.0904	2.1441	2.6404	3.3110	2.9709	3.0236	2.3640	1.7385		3.0372	2.5908	3.6231	2.3710	4.1021	4.0044	2.4699	3.9996
H12	2.7642	2.6829	2.1612	1.0901	2.1628	2.8101	3.2836	2.7789	3.7431	2.6368	3.0372		1.7479	2.5315	3.0482	2.7294	3.8267	3.8023	4.1983
H13	3.9233	3.4512	2.1429	1.0897	2.1341	3.4859	4.0890	3.7780	4.2778	2.3421	2.5908	1.7479		2.3816	2.4787	3.8183	4.2732	4.1980	5.1395
H14	3.9734	4.3006	3.4736	2.1494	1.0902	2.1375	3.4771	4.8841	5.1358	4.2429	3.6231	2.5315	2.3816		1.7433	2.4148	2.4872	3.8211	4.2731
H15	3.6355	3.6902	2.7294	2.1388	1.0922	2.1490	2.9098	4.5485	4.2254	3.5871	2.3710	3.0482	2.4787	1.7433		3.0425	2.4105	2.7352	3.8261
H16	2.5620	3.6128	3.7296	2.9194	2.1536	1.0898	2.1112	4.1180	4.4337	4.7000	4.1021	2.7294	3.8183	2.4148	3.0425		1.7513	3.0398	2.4674
H17	3.3289	4.2265	4.1051	3.5003	2.1479	1.0915	2.1415	5.0485	4.7646	5.1696	4.0044	3.8267	4.2732	2.4872	2.4105	1.7513		2.5542	2.4066
H18	2.0711	2.4983	2.7915	3.2785	2.8048	2.1731	1.0926	3.5401	2.5399	3.8102	2.4699	3.8023	4.1980	3.8211	2.7352	3.0398	2.5542		1.7559
H19	2.0104	3.2069	3.9555	4.0906	3.4880	2.1464	1.0881	3.9601	3.4363	4.9819	3.9996	4.1983	5.1395	4.2731	3.8261	2.4674	2.4066	1.7559

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.870	O1	C2	H8	104.449
O1	C2	H9	110.191	O1	C7	C6	110.514
O1	C7	H18	111.113	O1	C7	H19	106.503
C2	O1	C7	116.486	C2	C3	C4	114.074
C2	C3	H10	107.353	C2	C3	H11	110.382
C3	C2	H8	109.750	C3	C2	H9	109.797
C3	C4	C5	113.089	C3	C4	H12	110.086
C3	C4	H13	108.673	C4	C3	H10	110.243
C4	C3	H11	108.732	C4	C5	C6	115.439
C4	C5	H14	109.125	C4	C5	H15	108.181
C5	C4	H12	110.182	C5	C4	H13	107.959
C5	C6	C7	114.807	C5	C6	H16	109.724
C5	C6	H17	109.177	C6	C5	H14	108.441
C6	C5	H15	109.223	C6	C7	H18	111.569
C6	C7	H19	109.703	C7	C6	H16	106.882
C7	C6	H17	109.129	H8	C2	H9	107.427
H10	C3	H11	105.730	H12	C4	H13	106.609
H14	C5	H15	106.026	H16	C6	H17	106.813
H18	C7	H19	107.252

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)