CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-310.100372
Energy at 298.15K
HF Energy	-309.063509
Nuclear repulsion energy	334.738995

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3144	2995	72.15
2	A	3139	2990	38.53
3	A	3135	2986	9.38
4	A	3124	2975	33.45
5	A	3122	2974	31.85
6	A	3119	2970	30.78
7	A	3080	2933	17.37
8	A	3075	2929	30.21
9	A	3073	2927	31.31
10	A	3060	2915	22.19
11	A	3046	2901	41.23
12	A	3026	2883	72.90
13	A	1507	1435	4.98
14	A	1496	1425	1.94
15	A	1484	1414	4.92
16	A	1479	1408	5.72
17	A	1473	1403	4.50
18	A	1461	1391	2.29
19	A	1420	1353	5.83
20	A	1404	1338	12.21
21	A	1404	1337	3.63
22	A	1391	1325	3.58
23	A	1381	1315	0.60
24	A	1354	1290	0.55
25	A	1328	1265	3.06
26	A	1317	1254	14.13
27	A	1290	1229	1.87
28	A	1272	1211	25.99
29	A	1244	1185	2.95
30	A	1208	1151	11.99
31	A	1192	1136	80.88
32	A	1147	1092	2.84
33	A	1138	1084	12.79
34	A	1068	1017	9.21
35	A	1042	993	11.22
36	A	1035	986	6.35
37	A	994	947	7.74
38	A	918	874	3.80
39	A	912	869	0.31
40	A	876	835	1.82
41	A	840	800	3.88
42	A	824	785	5.67
43	A	773	736	0.87
44	A	567	540	5.22
45	A	504	480	2.24
46	A	421	401	1.55
47	A	361	344	0.57
48	A	326	310	0.07
49	A	267	255	2.22
50	A	197	188	2.32
51	A	156	148	2.01

Unscaled Zero Point Vibrational Energy (zpe) 38805.1 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 36961.9 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 MP2/cc-pVDZ

A	B	C
0.11130	0.10037	0.06088

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.766	-1.190	-0.516
C2	-1.693	-0.235	-0.027
C3	-1.071	1.099	0.418
C4	0.169	1.508	-0.394
C5	1.460	0.855	0.126
C6	1.559	-0.660	-0.090
C7	0.329	-1.449	0.356
H8	-2.377	-0.060	-0.874
H9	-2.295	-0.661	0.804
H10	-1.858	1.871	0.339
H11	-0.792	1.061	1.487
H12	0.020	1.263	-1.463
H13	0.289	2.604	-0.331
H14	2.333	1.337	-0.351
H15	1.541	1.075	1.209
H16	1.700	-0.875	-1.165
H17	2.452	-1.049	0.436
H18	0.065	-1.227	1.411
H19	0.538	-2.531	0.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4188	2.4916	2.8583	3.0910	2.4234	1.4239	2.0002	2.0882	3.3611	3.0137	2.7452	3.9430	4.0025	3.6651	2.5694	3.3590	2.0991	2.0370
C2	1.4188		1.5373	2.5765	3.3399	3.2811	2.3895	1.1029	1.1109	2.1436	2.1866	2.6914	3.4760	4.3341	3.7015	3.6358	4.2494	2.4786	3.2176
C3	2.4916	1.5373		1.5375	2.5596	3.2049	2.9077	2.1721	2.1785	1.1053	1.1058	2.1807	2.1627	3.4977	2.7292	3.7522	4.1260	2.7727	3.9727
C4	2.8583	2.5765	1.5375		1.5380	2.5934	3.0545	3.0279	3.4944	2.1856	2.1598	1.1059	1.1047	2.1713	2.1545	2.9351	3.5270	3.2785	4.1130
C5	3.0910	3.3399	2.5596	1.5380		1.5334	2.5767	4.0697	4.1060	3.4767	2.6397	2.1829	2.1538	1.1053	1.1080	2.1720	2.1690	2.8160	3.5130
C6	2.4234	3.2811	3.2049	2.5934	1.5334		1.5283	4.0585	3.9567	4.2742	3.3133	2.8199	3.5105	2.1571	2.1674	1.1055	1.1066	2.1922	2.1653
C7	1.4239	2.3895	2.9077	3.0545	2.5767	1.5283		3.2809	2.7758	3.9755	2.9720	3.2800	4.1108	3.5036	2.9266	2.1267	2.1614	1.1093	1.1042
H8	2.0002	1.1029	2.1721	3.0279	4.0697	4.0585	3.2809		1.7847	2.3386	3.0566	2.8010	3.8081	4.9403	4.5801	4.1676	5.1002	3.5423	3.9952
H9	2.0882	1.1109	2.1785	3.4944	4.1060	3.9567	2.7758	1.7847		2.6117	2.3852	3.7689	4.3163	5.1714	4.2297	4.4588	4.7765	2.5018	3.4330
H10	3.3611	2.1436	1.1053	2.1856	3.4767	4.2742	3.9755	2.3386	2.6117		1.7642	2.6727	2.3659	4.2806	3.5977	4.7391	5.2067	3.8010	5.0122
H11	3.0137	2.1866	1.1058	2.1598	2.6397	3.3133	2.9720	3.0566	2.3852	1.7642		3.0668	2.6191	3.6362	2.3496	4.1220	4.0096	2.4443	4.0125
H12	2.7452	2.6914	2.1807	1.1059	2.1829	2.8199	3.2800	2.8010	3.7689	2.6727	3.0668		1.7749	2.5667	3.0801	2.7349	3.8555	3.8027	4.2116
H13	3.9430	3.4760	2.1627	1.1047	2.1538	3.5105	4.1108	3.8081	4.3163	2.3659	2.6191	1.7749		2.4043	2.5054	3.8453	4.3138	4.2145	5.1784
H14	4.0025	4.3341	3.4977	2.1713	1.1053	2.1571	3.5036	4.9403	5.1714	4.2806	3.6362	2.5667	2.4043		1.7695	2.4403	2.5155	3.8496	4.3119
H15	3.6651	3.7015	2.7292	2.1545	1.1080	2.1674	2.9266	4.5801	4.2297	3.5977	2.3496	3.0801	2.5054	1.7695		3.0765	2.4369	2.7416	3.8537
H16	2.5694	3.6358	3.7522	2.9351	2.1720	1.1055	2.1267	4.1676	4.4588	4.7391	4.1220	2.7349	3.8453	2.4403	3.0765		1.7780	3.0708	2.4922
H17	3.3590	4.2494	4.1260	3.5270	2.1690	1.1066	2.1614	5.1002	4.7765	5.2067	4.0096	3.8555	4.3138	2.5155	2.4369	1.7780		2.5835	2.4244
H18	2.0991	2.4786	2.7727	3.2785	2.8160	2.1922	1.1093	3.5423	2.5018	3.8010	2.4443	3.8027	4.2145	3.8496	2.7416	3.0708	2.5835		1.7826
H19	2.0370	3.2176	3.9727	4.1130	3.5130	2.1653	1.1042	3.9952	3.4330	5.0122	4.0125	4.2116	5.1784	4.3119	3.8537	2.4922	2.4244	1.7826

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.824	O1	C2	H8	104.273
O1	C2	H9	110.686	O1	C7	C6	110.300
O1	C7	H18	111.320	O1	C7	H19	106.687
C2	O1	C7	114.404	C2	C3	C4	113.843
C2	C3	H10	107.287	C2	C3	H11	110.574
C3	C2	H8	109.610	C3	C2	H9	109.642
C3	C4	C5	112.664	C3	C4	H12	110.098
C3	C4	H13	108.770	C4	C3	H10	110.513
C4	C3	H11	108.478	C4	C5	C6	115.209
C4	C5	H14	109.364	C4	C5	H15	107.928
C5	C4	H12	110.232	C5	C4	H13	108.056
C5	C6	C7	114.621	C5	C6	H16	109.725
C5	C6	H17	109.431	C6	C5	H14	108.582
C6	C5	H15	109.223	C6	C7	H18	111.445
C6	C7	H19	109.630	C7	C6	H16	106.596
C7	C6	H17	109.190	H8	C2	H9	107.448
H10	C3	H11	105.853	H12	C4	H13	106.817
H14	C5	H15	106.158	H16	C6	H17	106.982
H18	C7	H19	107.291

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)