CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/cc-pVDZ

	hartrees
Energy at 0K	-310.184015
Energy at 298.15K
HF Energy	-309.064085
Nuclear repulsion energy	334.475704

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 MP3=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	2958	75.10
2	A	3140	2952	51.29
3	A	3136	2949	8.98
4	A	3129	2942	64.70
5	A	3125	2938	24.14
6	A	3121	2935	30.06
7	A	3088	2904	13.24
8	A	3084	2900	28.67
9	A	3083	2899	35.08
10	A	3068	2885	22.19
11	A	3057	2874	38.45
12	A	3039	2858	66.89
13	A	1522	1431	4.27
14	A	1509	1419	1.55
15	A	1499	1410	5.09
16	A	1493	1404	5.05
17	A	1487	1399	4.65
18	A	1475	1387	1.95
19	A	1440	1354	7.28
20	A	1423	1338	18.27
21	A	1420	1336	0.74
22	A	1410	1325	4.70
23	A	1398	1314	0.93
24	A	1370	1288	0.76
25	A	1343	1263	4.69
26	A	1329	1250	23.63
27	A	1302	1224	3.89
28	A	1286	1209	27.90
29	A	1257	1182	2.81
30	A	1223	1150	39.22
31	A	1213	1141	48.81
32	A	1154	1085	5.49
33	A	1146	1077	4.22
34	A	1071	1007	7.23
35	A	1054	991	13.12
36	A	1042	980	3.60
37	A	1004	944	6.56
38	A	925	870	3.79
39	A	916	861	0.18
40	A	880	828	2.36
41	A	848	798	3.65
42	A	826	777	4.75
43	A	777	730	0.73
44	A	574	540	5.45
45	A	507	477	2.16
46	A	422	397	1.65
47	A	363	341	0.56
48	A	326	306	0.07
49	A	271	255	2.42
50	A	196	184	2.35
51	A	152	143	2.10

Unscaled Zero Point Vibrational Energy (zpe) 39034.4 cm^-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 36704.0 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 MP3=FULL/cc-pVDZ

A	B	C
0.11094	0.10023	0.06061

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

Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.773	-1.190	-0.509
C2	-1.695	-0.230	-0.029
C3	-1.071	1.106	0.414
C4	0.178	1.515	-0.390
C5	1.467	0.850	0.128
C6	1.558	-0.668	-0.093
C7	0.322	-1.455	0.352
H8	-2.376	-0.055	-0.878
H9	-2.301	-0.650	0.800
H10	-1.854	1.879	0.326
H11	-0.801	1.070	1.485
H12	0.032	1.282	-1.461
H13	0.304	2.608	-0.316
H14	2.341	1.327	-0.350
H15	1.551	1.065	1.211
H16	1.699	-0.880	-1.168
H17	2.446	-1.061	0.434
H18	0.065	-1.238	1.409
H19	0.529	-2.536	0.282

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4137	2.4922	2.8691	3.0961	2.4250	1.4183	1.9981	2.0824	3.3588	3.0136	2.7681	3.9525	4.0071	3.6667	2.5774	3.3574	2.0931	2.0330
C2	1.4137		1.5403	2.5848	3.3451	3.2826	2.3899	1.1020	1.1095	2.1451	2.1873	2.7048	3.4835	4.3374	3.7084	3.6379	4.2491	2.4861	3.2181
C3	2.4922	1.5403		1.5404	2.5671	3.2119	2.9159	2.1725	2.1782	1.1039	1.1052	2.1821	2.1632	3.5030	2.7406	3.7575	4.1317	2.7886	3.9801
C4	2.8691	2.5848	1.5404		1.5407	2.5997	3.0643	3.0366	3.4990	2.1850	2.1617	1.1051	1.1035	2.1715	2.1567	2.9415	3.5303	3.2905	4.1208
C5	3.0961	3.3451	2.5671	1.5407		1.5366	2.5834	4.0743	4.1106	3.4829	2.6523	2.1842	2.1547	1.1040	1.1071	2.1736	2.1693	2.8226	3.5167
C6	2.4250	3.2826	3.2119	2.5997	1.5366		1.5314	4.0582	3.9605	4.2786	3.3278	2.8289	3.5154	2.1586	2.1688	1.1046	1.1051	2.1927	2.1651
C7	1.4183	2.3899	2.9159	3.0643	2.5834	1.5314		3.2790	2.7795	3.9813	2.9863	3.2955	4.1178	3.5082	2.9324	2.1302	2.1622	1.1082	1.1029
H8	1.9981	1.1020	2.1725	3.0366	4.0743	4.0582	3.2790		1.7817	2.3366	3.0543	2.8148	3.8195	4.9432	4.5867	4.1678	5.0980	3.5478	3.9923
H9	2.0824	1.1095	2.1782	3.4990	4.1106	3.9605	2.7795	1.7817		2.6112	2.3824	3.7791	4.3178	5.1741	4.2362	4.4633	4.7789	2.5125	3.4396
H10	3.3588	2.1451	1.1039	2.1850	3.4829	4.2786	3.9813	2.3366	2.6112		1.7631	2.6657	2.3668	4.2847	3.6113	4.7401	5.2110	3.8176	5.0171
H11	3.0136	2.1873	1.1052	2.1617	2.6523	3.3278	2.9863	3.0543	2.3824	1.7631		3.0687	2.6138	3.6473	2.3679	4.1339	4.0241	2.4665	4.0271
H12	2.7681	2.7048	2.1821	1.1051	2.1842	2.8289	3.2955	2.8148	3.7791	2.6657	3.0687		1.7731	2.5626	3.0808	2.7456	3.8614	3.8190	4.2258
H13	3.9525	3.4835	2.1632	1.1035	2.1547	3.5154	4.1178	3.8195	4.3178	2.3668	2.6138	1.7731		2.4065	2.5034	3.8522	4.3152	4.2224	5.1836
H14	4.0071	4.3374	3.5030	2.1715	1.1040	2.1586	3.5082	4.9432	5.1741	4.2847	3.6473	2.5626	2.4065		1.7683	2.4396	2.5161	3.8538	4.3132
H15	3.6667	3.7084	2.7406	2.1567	1.1071	2.1688	2.9324	4.5867	4.2362	3.6113	2.3679	3.0808	2.5034	1.7683		3.0761	2.4350	2.7486	3.8570
H16	2.5774	3.6379	3.7575	2.9415	2.1736	1.1046	2.1302	4.1678	4.4633	4.7401	4.1339	2.7456	3.8522	2.4396	3.0761		1.7765	3.0717	2.4924
H17	3.3574	4.2491	4.1317	3.5303	2.1693	1.1051	2.1622	5.0980	4.7789	5.2110	4.0241	3.8614	4.3152	2.5161	2.4350	1.7765		2.5793	2.4236
H18	2.0931	2.4861	2.7886	3.2905	2.8226	2.1927	1.1082	3.5478	2.5125	3.8176	2.4665	3.8190	4.2224	3.8538	2.7486	3.0717	2.5793		1.7799
H19	2.0330	3.2181	3.9801	4.1208	3.5167	2.1651	1.1029	3.9923	3.4396	5.0171	4.0271	4.2258	5.1836	4.3132	3.8570	2.4924	2.4236	1.7799

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.993	O1	C2	H8	104.487
O1	C2	H9	110.660	O1	C7	C6	110.538
O1	C7	H18	111.292	O1	C7	H19	106.815
C2	O1	C7	115.106	C2	C3	C4	114.076
C2	C3	H10	107.280	C2	C3	H11	110.460
C3	C2	H8	109.490	C3	C2	H9	109.502
C3	C4	C5	112.854	C3	C4	H12	110.061
C3	C4	H13	108.685	C4	C3	H10	110.354
C4	C3	H11	108.469	C4	C5	C6	115.297
C4	C5	H14	109.278	C4	C5	H15	107.962
C5	C4	H12	110.205	C5	C4	H13	108.013
C5	C6	C7	114.714	C5	C6	H16	109.677
C5	C6	H17	109.316	C6	C5	H14	108.551
C6	C5	H15	109.163	C6	C7	H18	111.332
C6	C7	H19	109.478	C7	C6	H16	106.703
C7	C6	H17	109.122	H8	C2	H9	107.348
H10	C3	H11	105.894	H12	C4	H13	106.807
H14	C5	H15	106.212	H16	C6	H17	107.015
H18	C7	H19	107.213

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)