CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.781139
Energy at 298.15K
HF Energy	-310.417925
Nuclear repulsion energy	334.117107

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 B2PLYP=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	2992	61.31
2	A	3099	2981	64.28
3	A	3095	2977	36.34
4	A	3091	2973	49.98
5	A	3082	2965	14.61
6	A	3077	2959	44.60
7	A	3048	2931	23.43
8	A	3045	2929	35.75
9	A	3040	2924	33.27
10	A	3027	2911	24.10
11	A	3020	2905	37.28
12	A	3003	2889	76.41
13	A	1506	1449	5.21
14	A	1496	1439	3.55
15	A	1485	1429	5.96
16	A	1480	1424	5.40
17	A	1476	1420	3.89
18	A	1462	1407	2.61
19	A	1407	1353	4.34
20	A	1393	1340	5.36
21	A	1391	1337	2.83
22	A	1384	1331	2.22
23	A	1374	1321	0.57
24	A	1354	1302	0.26
25	A	1319	1269	3.95
26	A	1307	1257	7.70
27	A	1281	1232	3.76
28	A	1262	1214	16.23
29	A	1237	1189	1.74
30	A	1197	1152	4.44
31	A	1166	1121	70.53
32	A	1129	1086	26.25
33	A	1121	1078	19.62
34	A	1052	1012	9.19
35	A	1027	988	5.97
36	A	1015	977	14.64
37	A	985	948	13.45
38	A	905	870	0.53
39	A	901	867	2.97
40	A	858	825	2.20
41	A	827	796	4.36
42	A	814	783	6.98
43	A	758	729	1.31
44	A	563	542	5.73
45	A	500	481	1.93
46	A	412	397	1.53
47	A	354	340	0.55
48	A	321	309	0.13
49	A	271	261	2.26
50	A	190	183	2.09
51	A	142	137	2.64

Unscaled Zero Point Vibrational Energy (zpe) 38429.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 36961.1 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 B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.11061	0.09995	0.06030

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.804	-1.200	-0.493
C2	-1.707	-0.193	-0.040
C3	-1.049	1.118	0.416
C4	0.202	1.518	-0.384
C5	1.480	0.831	0.124
C6	1.546	-0.684	-0.104
C7	0.314	-1.461	0.359
H8	-2.355	-0.006	-0.906
H9	-2.339	-0.593	0.773
H10	-1.817	1.903	0.341
H11	-0.782	1.059	1.482
H12	0.053	1.300	-1.453
H13	0.342	2.605	-0.297
H14	2.355	1.295	-0.355
H15	1.575	1.039	1.203
H16	1.676	-0.895	-1.176
H17	2.432	-1.090	0.411
H18	0.065	-1.241	1.411
H19	0.507	-2.541	0.283

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4268	2.5019	2.8997	3.1178	2.4371	1.4293	2.0009	2.0802	3.3691	3.0006	2.8121	3.9786	4.0274	3.6807	2.5899	3.3611	2.0929	2.0288
C2	1.4268		1.5358	2.5858	3.3515	3.2910	2.4196	1.0978	1.1050	2.1329	2.1769	2.7060	3.4772	4.3373	3.7193	3.6370	4.2590	2.5190	3.2431
C3	2.5019	1.5358		1.5375	2.5622	3.2025	2.9182	2.1722	2.1723	1.1008	1.1005	2.1771	2.1575	3.4950	2.7406	3.7436	4.1222	2.7924	3.9779
C4	2.8997	2.5858	1.5375		1.5378	2.5953	3.0723	3.0222	3.4997	2.1791	2.1585	1.1009	1.0998	2.1651	2.1525	2.9366	3.5223	3.2939	4.1241
C5	3.1178	3.3515	2.5622	1.5378		1.5337	2.5822	4.0588	4.1270	3.4739	2.6480	2.1784	2.1498	1.1004	1.1029	2.1702	2.1628	2.8193	3.5128
C6	2.4371	3.2910	3.2025	2.5953	1.5337		1.5283	4.0405	3.9839	4.2668	3.3130	2.8265	3.5083	2.1525	2.1635	1.1005	1.1019	2.1905	2.1627
C7	1.4293	2.4196	2.9182	3.0723	2.5822	1.5283		3.2930	2.8221	3.9829	2.9693	3.3132	4.1191	3.5028	2.9250	2.1283	2.1504	1.1035	1.0988
H8	2.0009	1.0978	2.1722	3.0222	4.0588	4.0405	3.2930		1.7791	2.3432	3.0519	2.7938	3.8032	4.9177	4.5813	4.1367	5.0820	3.5711	4.0035
H9	2.0802	1.1050	2.1723	3.4997	4.1270	3.9839	2.8221	1.7791		2.5868	2.3782	3.7763	4.3082	5.1835	4.2620	4.4730	4.8099	2.5701	3.4824
H10	3.3691	2.1329	1.1008	2.1791	3.4739	4.2668	3.9829	2.3432	2.5868		1.7568	2.6600	2.3581	4.2733	3.6048	4.7257	5.1978	3.8177	5.0149
H11	3.0006	2.1769	1.1005	2.1585	2.6480	3.3130	2.9693	3.0519	2.3782	1.7568		3.0607	2.6113	3.6431	2.3732	4.1142	4.0117	2.4523	4.0069
H12	2.8121	2.7060	2.1771	1.1009	2.1784	2.8265	3.3132	2.7938	3.7763	2.6600	3.0607		1.7664	2.5505	3.0723	2.7445	3.8535	3.8288	4.2397
H13	3.9786	3.4772	2.1575	1.0998	2.1498	3.5083	4.1191	3.8032	4.3082	2.3581	2.6113	1.7664		2.4029	2.4948	3.8477	4.3040	4.2175	5.1810
H14	4.0274	4.3373	3.4950	2.1651	1.1004	2.1525	3.5028	4.9177	5.1835	4.2733	3.6431	2.5505	2.4029		1.7617	2.4355	2.5061	3.8460	4.3052
H15	3.6807	3.7193	2.7406	2.1525	1.1029	2.1635	2.9250	4.5813	4.2620	3.6048	2.3732	3.0723	2.4948	1.7617		3.0685	2.4282	2.7425	3.8475
H16	2.5899	3.6370	3.7436	2.9366	2.1702	1.1005	2.1283	4.1367	4.4730	4.7257	4.1142	2.7445	3.8477	2.4355	3.0685		1.7692	3.0670	2.4910
H17	3.3611	4.2590	4.1222	3.5223	2.1628	1.1019	2.1504	5.0820	4.8099	5.1978	4.0117	3.8535	4.3040	2.5061	2.4282	1.7692		2.5733	2.4140
H18	2.0929	2.5190	2.7924	3.2939	2.8193	2.1905	1.1035	3.5711	2.5701	3.8177	2.4523	3.8288	4.2175	3.8460	2.7425	3.0670	2.5733		1.7761
H19	2.0288	3.2431	3.9779	4.1241	3.5128	2.1627	1.0988	4.0035	3.4824	5.0149	4.0069	4.2397	5.1810	4.3052	3.8475	2.4910	2.4140	1.7761

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.184	O1	C2	H8	104.085
O1	C2	H9	109.844	O1	C7	C6	110.933
O1	C7	H18	110.789	O1	C7	H19	106.001
C2	O1	C7	115.810	C2	C3	C4	114.574
C2	C3	H10	106.832	C2	C3	H11	110.237
C3	C2	H8	110.023	C3	C2	H9	109.618
C3	C4	C5	112.848	C3	C4	H12	110.110
C3	C4	H13	108.653	C4	C3	H10	110.273
C4	C3	H11	108.679	C4	C5	C6	115.338
C4	C5	H14	109.185	C4	C5	H15	108.071
C5	C4	H12	110.196	C5	C4	H13	108.041
C5	C6	C7	114.983	C5	C6	H16	109.859
C5	C6	H17	109.195	C6	C5	H14	108.488
C6	C5	H15	109.198	C6	C7	H18	111.656
C6	C7	H19	109.738	C7	C6	H16	106.992
C7	C6	H17	108.601	H8	C2	H9	107.741
H10	C3	H11	105.892	H12	C4	H13	106.775
H14	C5	H15	106.179	H16	C6	H17	106.895
H18	C7	H19	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)