CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-310.347569
Energy at 298.15K
HF Energy	-309.119125
Nuclear repulsion energy	336.281275

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	2984	63.18
2	A	3137	2976	52.24
3	A	3133	2972	6.24
4	A	3125	2964	45.00
5	A	3121	2961	19.22
6	A	3115	2955	32.58
7	A	3080	2921	17.83
8	A	3076	2918	32.02
9	A	3072	2915	30.69
10	A	3060	2903	22.96
11	A	3050	2894	38.90
12	A	3033	2877	72.89
13	A	1532	1453	6.35
14	A	1521	1443	1.80
15	A	1509	1432	6.18
16	A	1504	1426	5.64
17	A	1499	1422	4.94
18	A	1486	1410	2.91
19	A	1435	1362	4.05
20	A	1421	1348	12.65
21	A	1416	1344	0.34
22	A	1406	1333	2.56
23	A	1395	1323	0.26
24	A	1369	1299	0.04
25	A	1347	1277	3.82
26	A	1332	1264	12.61
27	A	1301	1234	2.75
28	A	1288	1222	18.21
29	A	1256	1191	2.54
30	A	1219	1156	9.43
31	A	1198	1137	86.45
32	A	1154	1095	12.37
33	A	1145	1086	5.61
34	A	1071	1016	7.24
35	A	1048	994	6.48
36	A	1042	989	12.32
37	A	1001	949	8.32
38	A	922	874	3.79
39	A	917	870	0.20
40	A	878	833	2.03
41	A	845	801	3.67
42	A	827	785	6.13
43	A	776	736	0.91
44	A	566	537	5.84
45	A	509	483	2.13
46	A	425	403	1.69
47	A	364	345	0.58
48	A	323	306	0.08
49	A	267	253	2.45
50	A	197	187	2.40
51	A	159	151	2.13

Unscaled Zero Point Vibrational Energy (zpe) 39007.3 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 37002.3 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 MP2=FULL/6-311G**

A	B	C
0.11250	0.10100	0.06140

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.777	-1.177	-0.515
C2	-1.693	-0.214	-0.029
C3	-1.053	1.103	0.421
C4	0.184	1.498	-0.394
C5	1.467	0.837	0.124
C6	1.548	-0.674	-0.090
C7	0.310	-1.443	0.357
H8	-2.364	-0.028	-0.872
H9	-2.292	-0.635	0.794
H10	-1.821	1.882	0.350
H11	-0.768	1.050	1.478
H12	0.032	1.249	-1.450
H13	0.313	2.585	-0.334
H14	2.334	1.304	-0.357
H15	1.551	1.055	1.197
H16	1.684	-0.890	-1.156
H17	2.426	-1.069	0.437
H18	0.050	-1.206	1.398
H19	0.503	-2.519	0.301

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4152	2.4804	2.8458	3.0825	2.4165	1.4192	1.9916	2.0742	3.3461	2.9887	2.7235	3.9212	3.9832	3.6519	2.5593	3.3435	2.0849	2.0266
C2	1.4152		1.5325	2.5673	3.3339	3.2741	2.3820	1.0933	1.1011	2.1339	2.1737	2.6720	3.4576	4.3169	3.6933	3.6236	4.2327	2.4617	3.2012
C3	2.4804	1.5325		1.5329	2.5509	3.1911	2.8891	2.1613	2.1671	1.0962	1.0963	2.1680	2.1521	3.4811	2.7175	3.7346	4.1014	2.7394	3.9445
C4	2.8458	2.5673	1.5329		1.5332	2.5833	3.0387	3.0088	3.4776	2.1729	2.1477	1.0962	1.0956	2.1595	2.1440	2.9213	3.5084	3.2473	4.0900
C5	3.0825	3.3339	2.5509	1.5332		1.5288	2.5675	4.0518	4.0922	3.4573	2.6218	2.1694	2.1434	1.0963	1.0985	2.1604	2.1569	2.7941	3.4966
C6	2.4165	3.2741	3.1911	2.5833	1.5288		1.5237	4.0414	3.9406	4.2518	3.2854	2.8015	3.4937	2.1459	2.1559	1.0960	1.0975	2.1774	2.1557
C7	1.4192	2.3820	2.8891	3.0387	2.5675	1.5237		3.2659	2.7602	3.9497	2.9386	3.2547	4.0870	3.4863	2.9133	2.1167	2.1499	1.0997	1.0947
H8	1.9916	1.0933	2.1613	3.0088	4.0518	4.0414	3.2659		1.7740	2.3314	3.0384	2.7765	3.7797	4.9111	4.5589	4.1485	5.0738	3.5171	3.9756
H9	2.0742	1.1011	2.1671	3.4776	4.0922	3.9406	2.7602	1.7740		2.5985	2.3727	3.7401	4.2928	5.1469	4.2179	4.4356	4.7517	2.4856	3.4073
H10	3.3461	2.1339	1.0962	2.1729	3.4573	4.2518	3.9497	2.3314	2.5985		1.7534	2.6603	2.3493	4.2547	3.5739	4.7154	5.1724	3.7596	4.9775
H11	2.9887	2.1737	1.0963	2.1477	2.6218	3.2854	2.9386	3.0384	2.3727	1.7534		3.0426	2.6099	3.6134	2.3361	4.0879	3.9718	2.4007	3.9673
H12	2.7235	2.6720	2.1680	1.0962	2.1694	2.8015	3.2547	2.7765	3.7401	2.6603	3.0426		1.7633	2.5496	3.0586	2.7185	3.8298	3.7610	4.1823
H13	3.9212	3.4576	2.1521	1.0956	2.1434	3.4937	4.0870	3.7797	4.2928	2.3493	2.6099	1.7633		2.3928	2.4934	3.8245	4.2906	4.1764	5.1471
H14	3.9832	4.3169	3.4811	2.1595	1.0963	2.1459	3.4863	4.9111	5.1469	4.2547	3.6134	2.5496	2.3928		1.7578	2.4240	2.5041	3.8211	4.2901
H15	3.6519	3.6933	2.7175	2.1440	1.0985	2.1559	2.9133	4.5589	4.2179	3.5739	2.3361	3.0586	2.4934	1.7578		3.0556	2.4199	2.7215	3.8311
H16	2.5593	3.6236	3.7346	2.9213	2.1604	1.0960	2.1167	4.1485	4.4356	4.7154	4.0879	2.7185	3.8245	2.4240	3.0556		1.7662	3.0486	2.4841
H17	3.3435	4.2327	4.1014	3.5084	2.1569	1.0975	2.1499	5.0738	4.7517	5.1724	3.9718	3.8298	4.2906	2.5041	2.4199	1.7662		2.5670	2.4121
H18	2.0849	2.4617	2.7394	3.2473	2.7941	2.1774	1.0997	3.5171	2.4856	3.7596	2.4007	3.7610	4.1764	3.8211	2.7215	3.0486	2.5670		1.7705
H19	2.0266	3.2012	3.9445	4.0900	3.4966	2.1557	1.0947	3.9756	3.4073	4.9775	3.9673	4.1823	5.1471	4.2901	3.8311	2.4841	2.4121	1.7705

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.539	O1	C2	H8	104.378
O1	C2	H9	110.420	O1	C7	C6	110.348
O1	C7	H18	111.097	O1	C7	H19	106.743
C2	O1	C7	114.368	C2	C3	C4	113.760
C2	C3	H10	107.376	C2	C3	H11	110.461
C3	C2	H8	109.654	C3	C2	H9	109.664
C3	C4	C5	112.603	C3	C4	H12	109.989
C3	C4	H13	108.784	C4	C3	H10	110.374
C4	C3	H11	108.403	C4	C5	C6	115.060
C4	C5	H14	109.303	C4	C5	H15	107.976
C5	C4	H12	110.080	C5	C4	H13	108.089
C5	C6	C7	114.516	C5	C6	H16	109.688
C5	C6	H17	109.323	C6	C5	H14	108.539
C6	C5	H15	109.184	C6	C7	H18	111.174
C6	C7	H19	109.754	C7	C6	H16	106.662
C7	C6	H17	109.129	H8	C2	H9	107.885
H10	C3	H11	106.206	H12	C4	H13	107.117
H14	C5	H15	106.439	H16	C6	H17	107.260
H18	C7	H19	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)