CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-310.134479
Energy at 298.15K
HF Energy	-309.061336
Nuclear repulsion energy	336.597419

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	2981	78.76
2	A	3185	2976	33.23
3	A	3182	2973	7.90
4	A	3170	2962	30.27
5	A	3168	2960	28.85
6	A	3163	2956	30.34
7	A	3126	2921	17.56
8	A	3121	2916	28.47
9	A	3118	2913	31.95
10	A	3107	2903	20.65
11	A	3094	2891	37.99
12	A	3078	2876	68.14
13	A	1571	1468	4.79
14	A	1561	1458	1.49
15	A	1550	1448	3.03
16	A	1545	1444	4.23
17	A	1540	1439	3.63
18	A	1529	1428	2.01
19	A	1459	1363	5.97
20	A	1443	1348	2.73
21	A	1443	1348	13.41
22	A	1433	1339	4.44
23	A	1423	1330	1.83
24	A	1396	1305	0.13
25	A	1357	1268	2.87
26	A	1349	1261	7.94
27	A	1322	1235	1.66
28	A	1302	1216	21.05
29	A	1276	1192	2.59
30	A	1239	1157	5.33
31	A	1212	1132	80.47
32	A	1168	1092	21.72
33	A	1156	1080	5.86
34	A	1082	1011	6.21
35	A	1063	994	6.10
36	A	1049	980	12.34
37	A	1017	950	8.67
38	A	933	872	2.37
39	A	931	870	1.78
40	A	888	830	2.17
41	A	856	800	3.70
42	A	839	784	5.79
43	A	786	734	1.00
44	A	573	535	6.16
45	A	516	482	2.18
46	A	428	400	1.70
47	A	366	342	0.77
48	A	328	307	0.10
49	A	274	256	2.67
50	A	200	187	2.48
51	A	161	150	2.61

Unscaled Zero Point Vibrational Energy (zpe) 39629.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 37030.2 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=FULL/6-31G**

A	B	C
0.11254	0.10127	0.06147

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.742	-1.199	-0.512
C2	-1.688	-0.255	-0.031
C3	-1.084	1.074	0.422
C4	0.138	1.500	-0.392
C5	1.437	0.876	0.122
C6	1.566	-0.629	-0.091
C7	0.360	-1.437	0.359
H8	-2.352	-0.088	-0.878
H9	-2.284	-0.690	0.780
H10	-1.870	1.829	0.359
H11	-0.802	1.023	1.476
H12	-0.008	1.252	-1.444
H13	0.239	2.585	-0.333
H14	2.287	1.367	-0.356
H15	1.519	1.096	1.190
H16	1.705	-0.841	-1.152
H17	2.456	-0.993	0.427
H18	0.095	-1.219	1.399
H19	0.581	-2.503	0.294

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4204	2.4813	2.8421	3.0755	2.4142	1.4247	1.9899	2.0752	3.3467	2.9825	2.7229	3.9137	3.9734	3.6439	2.5549	3.3401	2.0873	2.0251
C2	1.4204		1.5279	2.5581	3.3267	3.2752	2.3959	1.0894	1.0965	2.1276	2.1654	2.6621	3.4450	4.3052	3.6873	3.6211	4.2342	2.4810	3.2105
C3	2.4813	1.5279		1.5293	2.5469	3.1913	2.8967	2.1561	2.1624	1.0918	1.0917	2.1619	2.1462	3.4724	2.7138	3.7319	4.0997	2.7573	3.9473
C4	2.8421	2.5581	1.5293		1.5300	2.5813	3.0397	2.9936	3.4690	2.1690	2.1441	1.0916	1.0911	2.1533	2.1380	2.9185	3.5019	3.2565	4.0856
C5	3.0755	3.3267	2.5469	1.5300		1.5256	2.5627	4.0359	4.0902	3.4501	2.6204	2.1640	2.1366	1.0917	1.0938	2.1549	2.1509	2.7968	3.4898
C6	2.4142	3.2752	3.1913	2.5813	1.5256		1.5197	4.0324	3.9471	4.2484	3.2845	2.8011	3.4860	2.1394	2.1493	1.0912	1.0930	2.1750	2.1511
C7	1.4247	2.3959	2.8967	3.0397	2.5627	1.5197		3.2714	2.7788	3.9542	2.9404	3.2582	4.0831	3.4771	2.9068	2.1096	2.1444	1.0951	1.0907
H8	1.9899	1.0894	2.1561	2.9936	4.0359	4.0324	3.2714		1.7652	2.3318	3.0298	2.7585	3.7626	4.8901	4.5456	4.1358	5.0640	3.5293	3.9760
H9	2.0752	1.0965	2.1624	3.4690	4.0902	3.9471	2.7788	1.7652		2.5866	2.3696	3.7275	4.2811	5.1394	4.2207	4.4349	4.7628	2.5147	3.4251
H10	3.3467	2.1276	1.0918	2.1690	3.4501	4.2484	3.9542	2.3318	2.5866		1.7431	2.6556	2.3451	4.2435	3.5655	4.7113	5.1661	3.7730	4.9776
H11	2.9825	2.1654	1.0917	2.1441	2.6204	3.2845	2.9404	3.0298	2.3696	1.7431		3.0344	2.6067	3.6072	2.3388	4.0823	3.9722	2.4162	3.9675
H12	2.7229	2.6621	2.1619	1.0916	2.1640	2.8011	3.2582	2.7585	3.7275	2.6556	3.0344		1.7533	2.5429	3.0489	2.7206	3.8233	3.7685	4.1792
H13	3.9137	3.4450	2.1462	1.0911	2.1366	3.4860	4.0831	3.7626	4.2811	2.3451	2.6067	1.7533		2.3832	2.4854	3.8160	4.2782	4.1828	5.1381
H14	3.9734	4.3052	3.4724	2.1533	1.0917	2.1394	3.4771	4.8901	5.1394	4.2435	3.6072	2.5429	2.3832		1.7476	2.4187	2.4930	3.8176	4.2790
H15	3.6439	3.6873	2.7138	2.1380	1.0938	2.1493	2.9068	4.5456	4.2207	3.5655	2.3388	3.0489	2.4854	1.7476		3.0453	2.4137	2.7256	3.8253
H16	2.5549	3.6211	3.7319	2.9185	2.1549	1.0912	2.1096	4.1358	4.4349	4.7113	4.0823	2.7206	3.8160	2.4187	3.0453		1.7557	3.0406	2.4731
H17	3.3401	4.2342	4.0997	3.5019	2.1509	1.0930	2.1444	5.0640	4.7628	5.1661	3.9722	3.8233	4.2782	2.4930	2.4137	1.7557		2.5632	2.4109
H18	2.0873	2.4810	2.7573	3.2565	2.7968	2.1750	1.0951	3.5293	2.5147	3.7730	2.4162	3.7685	4.1828	3.8176	2.7256	3.0406	2.5632		1.7623
H19	2.0251	3.2105	3.9473	4.0856	3.4898	2.1511	1.0907	3.9760	3.4251	4.9776	3.9675	4.1792	5.1381	4.2790	3.8253	2.4731	2.4109	1.7623

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.570	O1	C2	H8	104.134
O1	C2	H9	110.412	O1	C7	C6	110.110
O1	C7	H18	111.190	O1	C7	H19	106.481
C2	O1	C7	114.727	C2	C3	C4	113.597
C2	C3	H10	107.439	C2	C3	H11	110.391
C3	C2	H8	109.800	C3	C2	H9	109.876
C3	C4	C5	112.719	C3	C4	H12	110.033
C3	C4	H13	108.831	C4	C3	H10	110.582
C4	C3	H11	108.627	C4	C5	C6	115.294
C4	C5	H14	109.301	C4	C5	H15	107.994
C5	C4	H12	110.147	C5	C4	H13	108.031
C5	C6	C7	114.598	C5	C6	H16	109.757
C5	C6	H17	109.335	C6	C5	H14	108.511
C6	C5	H15	109.165	C6	C7	H18	111.535
C6	C7	H19	109.894	C7	C6	H16	106.649
C7	C6	H17	109.225	H8	C2	H9	107.712
H10	C3	H11	105.931	H12	C4	H13	106.880
H14	C5	H15	106.197	H16	C6	H17	106.988
H18	C7	H19	107.467

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)