CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-310.988825
Energy at 298.15K
HF Energy	-310.988825
Nuclear repulsion energy	333.760590

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3027	2983	99.46
2	A	3019	2975	67.22
3	A	3014	2971	12.64
4	A	3008	2964	83.45
5	A	3003	2959	22.73
6	A	2998	2955	41.41
7	A	2975	2932	20.97
8	A	2972	2930	34.81
9	A	2965	2922	34.61
10	A	2953	2911	24.19
11	A	2936	2894	48.34
12	A	2907	2866	96.79
13	A	1485	1463	6.08
14	A	1474	1453	3.37
15	A	1467	1446	5.66
16	A	1463	1442	4.43
17	A	1459	1438	3.74
18	A	1445	1424	3.09
19	A	1391	1371	5.08
20	A	1375	1355	9.50
21	A	1366	1347	0.43
22	A	1363	1343	2.35
23	A	1354	1335	0.86
24	A	1339	1320	0.03
25	A	1305	1286	2.41
26	A	1291	1272	5.21
27	A	1262	1244	2.07
28	A	1245	1227	11.80
29	A	1217	1200	1.35
30	A	1183	1166	3.12
31	A	1129	1113	29.39
32	A	1092	1076	70.64
33	A	1086	1070	28.61
34	A	1027	1012	1.55
35	A	1013	998	12.64
36	A	979	965	17.26
37	A	964	950	20.19
38	A	892	879	0.21
39	A	881	868	2.99
40	A	831	820	2.86
41	A	810	799	2.77
42	A	796	784	8.95
43	A	737	726	1.76
44	A	555	547	5.59
45	A	496	489	1.93
46	A	408	402	1.49
47	A	349	344	0.47
48	A	319	314	0.12
49	A	273	269	2.32
50	A	188	186	2.01
51	A	134	132	2.64

Unscaled Zero Point Vibrational Energy (zpe) 37609.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 37068.1 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 B97D3/TZVP

A	B	C
0.11008	0.09983	0.05998

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.835	-1.202	-0.481
C2	-1.709	-0.162	-0.041
C3	-1.029	1.141	0.410
C4	0.233	1.521	-0.382
C5	1.495	0.806	0.128
C6	1.533	-0.708	-0.111
C7	0.292	-1.471	0.357
H8	-2.348	0.034	-0.910
H9	-2.358	-0.533	0.772
H10	-1.782	1.938	0.329
H11	-0.768	1.083	1.475
H12	0.085	1.309	-1.450
H13	0.392	2.603	-0.294
H14	2.381	1.257	-0.340
H15	1.587	1.003	1.207
H16	1.650	-0.911	-1.184
H17	2.416	-1.132	0.389
H18	0.063	-1.253	1.413
H19	0.475	-2.550	0.278

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4278	2.5141	2.9261	3.1361	2.4469	1.4307	1.9998	2.0829	3.3775	3.0082	2.8442	4.0022	4.0507	3.6850	2.5991	3.3660	2.0970	2.0275
C2	1.4278		1.5378	2.5924	3.3522	3.2884	2.4248	1.0962	1.1047	2.1333	2.1759	2.7146	3.4822	4.3398	3.7126	3.6268	4.2593	2.5388	3.2520
C3	2.5141	1.5378		1.5372	2.5621	3.2019	2.9282	2.1701	2.1683	1.0986	1.0983	2.1741	2.1566	3.4934	2.7387	3.7324	4.1272	2.8161	3.9883
C4	2.9261	2.5924	1.5372		1.5377	2.5937	3.0824	3.0254	3.5020	2.1766	2.1542	1.0984	1.0977	2.1646	2.1513	2.9267	3.5206	3.3078	4.1311
C5	3.1361	3.3522	2.5621	1.5377		1.5332	2.5859	4.0558	4.1303	3.4726	2.6480	2.1750	2.1506	1.0983	1.1007	2.1672	2.1614	2.8181	3.5116
C6	2.4469	3.2884	3.2019	2.5937	1.5332		1.5301	4.0309	3.9940	4.2633	3.3188	2.8199	3.5066	2.1518	2.1606	1.0984	1.1001	2.1866	2.1602
C7	1.4307	2.4248	2.9282	3.0824	2.5859	1.5301		3.2929	2.8424	3.9903	2.9826	3.3222	4.1273	3.5057	2.9190	2.1293	2.1504	1.1023	1.0972
H8	1.9998	1.0962	2.1701	3.0254	4.0558	4.0309	3.2929		1.7753	2.3414	3.0475	2.8001	3.8066	4.9180	4.5729	4.1174	5.0735	3.5869	4.0071
H9	2.0829	1.1047	2.1683	3.5020	4.1303	3.9940	2.8424	1.7753		2.5753	2.3735	3.7817	4.3053	5.1866	4.2562	4.4765	4.8266	2.6061	3.5129
H10	3.3775	2.1333	1.0986	2.1766	3.4726	4.2633	3.9903	2.3414	2.5753		1.7525	2.6541	2.3568	4.2706	3.6047	4.7097	5.2002	3.8413	5.0234
H11	3.0082	2.1759	1.0983	2.1542	2.6480	3.3188	2.9826	3.0475	2.3735	1.7525		3.0547	2.6048	3.6385	2.3714	4.1101	4.0272	2.4796	4.0219
H12	2.8442	2.7146	2.1741	1.0984	2.1750	2.8199	3.3222	2.8001	3.7817	2.6541	3.0547		1.7618	2.5503	3.0674	2.7289	3.8431	3.8415	4.2462
H13	4.0022	3.4822	2.1566	1.0977	2.1506	3.5066	4.1273	3.8066	4.3053	2.3568	2.6048	1.7618		2.4025	2.4989	3.8374	4.3028	4.2296	5.1858
H14	4.0507	4.3398	3.4934	2.1646	1.0983	2.1518	3.5057	4.9180	5.1866	4.2706	3.6385	2.5503	2.4025		1.7575	2.4387	2.4977	3.8396	4.3022
H15	3.6850	3.7126	2.7387	2.1513	1.1007	2.1606	2.9190	4.5729	4.2562	3.6047	2.3714	3.0674	2.4989	1.7575		3.0641	2.4319	2.7300	3.8375
H16	2.5991	3.6268	3.7324	2.9267	2.1672	1.0984	2.1293	4.1174	4.4765	4.7097	4.1101	2.7289	3.8374	2.4387	3.0641		1.7638	3.0630	2.4914
H17	3.3660	4.2593	4.1272	3.5206	2.1614	1.1001	2.1504	5.0735	4.8266	5.2002	4.0272	3.8431	4.3028	2.4977	2.4319	1.7638		2.5686	2.4064
H18	2.0970	2.5388	2.8161	3.3078	2.8181	2.1866	1.1023	3.5869	2.6061	3.8413	2.4796	3.8415	4.2296	3.8396	2.7300	3.0630	2.5686		1.7725
H19	2.0275	3.2520	3.9883	4.1311	3.5116	2.1602	1.0972	4.0071	3.5129	5.0234	4.0219	4.2462	5.1858	4.3022	3.8375	2.4914	2.4064	1.7725

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.885	O1	C2	H8	104.029
O1	C2	H9	110.013	O1	C7	C6	111.429
O1	C7	H18	111.097	O1	C7	H19	105.897
C2	O1	C7	116.049	C2	C3	C4	114.924
C2	C3	H10	106.845	C2	C3	H11	110.145
C3	C2	H8	109.815	C3	C2	H9	109.178
C3	C4	C5	112.865	C3	C4	H12	110.042
C3	C4	H13	108.721	C4	C3	H10	110.223
C4	C3	H11	108.496	C4	C5	C6	115.261
C4	C5	H14	109.272	C4	C5	H15	108.105
C5	C4	H12	110.079	C5	C4	H13	108.228
C5	C6	C7	115.162	C5	C6	H16	109.773
C5	C6	H17	109.225	C6	C5	H14	108.582
C6	C5	H15	109.127	C6	C7	H18	111.290
C6	C7	H19	109.510	C7	C6	H16	107.059
C7	C6	H17	108.582	H8	C2	H9	107.540
H10	C3	H11	105.827	H12	C4	H13	106.690
H14	C5	H15	106.110	H16	C6	H17	106.695
H18	C7	H19	107.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.255
2	C	-0.066
3	C	-0.241
4	C	-0.183
5	C	-0.211
6	C	-0.160
7	C	-0.100
8	H	0.105
9	H	0.089
10	H	0.117
11	H	0.105
12	H	0.102
13	H	0.108
14	H	0.110
15	H	0.094
16	H	0.094
17	H	0.095
18	H	0.081
19	H	0.117

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.419	0.934	0.978	1.415
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.284	-2.350	-0.613
y	-2.350	-46.040	-1.816
z	-0.613	-1.816	-45.613

Traceless
	x	y	z
x	1.543	-2.350	-0.613
y	-2.350	-1.092	-1.816
z	-0.613	-1.816	-0.451

Polar
3z²-r²	-0.902
x²-y²	1.757
xy	-2.350
xz	-0.613
yz	-1.816

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.121	-0.401	-0.106
y	-0.401	11.418	-0.178
z	-0.106	-0.178	9.893

<r²> (average value of r²) Å²

<r²>	213.639
(<r²>)^1/2	14.616

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)