CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-310.796396
Energy at 298.15K
HF Energy	-310.796396
Nuclear repulsion energy	336.109451

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2977	76.21
2	A	3091	2966	87.95
3	A	3087	2963	9.35
4	A	3082	2958	78.77
5	A	3075	2950	22.93
6	A	3069	2945	46.03
7	A	3043	2920	16.74
8	A	3040	2917	31.74
9	A	3037	2915	35.93
10	A	3022	2900	24.56
11	A	3007	2886	46.22
12	A	2989	2868	83.78
13	A	1525	1464	7.66
14	A	1514	1453	5.63
15	A	1504	1443	8.14
16	A	1500	1439	7.08
17	A	1494	1434	5.49
18	A	1481	1421	4.22
19	A	1431	1373	3.74
20	A	1413	1356	7.39
21	A	1409	1352	1.88
22	A	1401	1345	3.89
23	A	1392	1336	0.27
24	A	1370	1314	0.12
25	A	1343	1289	3.41
26	A	1331	1277	14.45
27	A	1302	1250	4.50
28	A	1283	1232	19.72
29	A	1252	1202	2.35
30	A	1219	1169	7.24
31	A	1192	1144	104.19
32	A	1146	1100	17.22
33	A	1131	1086	3.96
34	A	1061	1018	5.44
35	A	1041	999	8.74
36	A	1033	992	14.33
37	A	997	956	8.82
38	A	916	879	3.37
39	A	912	875	0.54
40	A	870	835	2.40
41	A	839	805	4.97
42	A	821	787	6.58
43	A	768	737	1.02
44	A	571	548	6.02
45	A	504	484	2.21
46	A	417	400	1.63
47	A	356	342	0.60
48	A	321	308	0.12
49	A	273	262	2.38
50	A	192	184	2.25
51	A	140	135	2.36

Unscaled Zero Point Vibrational Energy (zpe) 38655.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 37094.0 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 HSEh1PBE/6-311G*

A	B	C
0.11177	0.10133	0.06098

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.781	-1.194	-0.491
C2	-1.689	-0.218	-0.035
C3	-1.062	1.105	0.407
C4	0.184	1.512	-0.382
C5	1.461	0.841	0.128
C6	1.546	-0.666	-0.099
C7	0.324	-1.453	0.349
H8	-2.354	-0.049	-0.886
H9	-2.306	-0.625	0.783
H10	-1.835	1.878	0.321
H11	-0.804	1.069	1.472
H12	0.044	1.298	-1.448
H13	0.314	2.597	-0.300
H14	2.330	1.314	-0.341
H15	1.551	1.051	1.203
H16	1.682	-0.873	-1.167
H17	2.435	-1.060	0.410
H18	0.077	-1.250	1.402
H19	0.528	-2.526	0.270

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4092	2.4842	2.8747	3.0896	2.4178	1.4126	1.9853	2.0668	3.3473	2.9959	2.7936	3.9501	3.9993	3.6532	2.5741	3.3420	2.0791	2.0162
C2	1.4092		1.5296	2.5732	3.3267	3.2662	2.3932	1.0937	1.1017	2.1305	2.1702	2.7015	3.4650	4.3127	3.6932	3.6160	4.2322	2.4992	3.2145
C3	2.4842	1.5296		1.5290	2.5512	3.1920	2.9104	2.1618	2.1642	1.0963	1.0972	2.1674	2.1486	3.4798	2.7320	3.7304	4.1126	2.7988	3.9662
C4	2.8747	2.5732	1.5290		1.5296	2.5835	3.0570	3.0217	3.4815	2.1687	2.1471	1.0967	1.0956	2.1558	2.1430	2.9234	3.5082	3.2893	4.1043
C5	3.0896	3.3267	2.5512	1.5296		1.5254	2.5692	4.0458	4.0940	3.4602	2.6434	2.1682	2.1405	1.0962	1.0990	2.1588	2.1544	2.8121	3.4961
C6	2.4178	3.2662	3.1920	2.5835	1.5254		1.5208	4.0256	3.9511	4.2511	3.3161	2.8164	3.4927	2.1437	2.1539	1.0966	1.0976	2.1799	2.1524
C7	1.4126	2.3932	2.9104	3.0570	2.5692	1.5208		3.2668	2.7913	3.9696	2.9823	3.2983	4.1017	3.4873	2.9159	2.1165	2.1473	1.1004	1.0947
H8	1.9853	1.0937	2.1618	3.0217	4.0458	4.0256	3.2668		1.7664	2.3317	3.0355	2.8064	3.8026	4.9089	4.5631	4.1286	5.0627	3.5476	3.9717
H9	2.0668	1.1017	2.1642	3.4815	4.0940	3.9511	2.7913	1.7664		2.5881	2.3663	3.7673	4.2914	5.1497	4.2261	4.4458	4.7748	2.5395	3.4503
H10	3.3473	2.1305	1.0963	2.1687	3.4602	4.2511	3.9696	2.3317	2.5881		1.7447	2.6444	2.3498	4.2551	3.5956	4.7059	5.1835	3.8215	4.9976
H11	2.9959	2.1702	1.0972	2.1471	2.6434	3.3161	2.9823	3.0355	2.3663	1.7447		3.0496	2.5939	3.6298	2.3706	4.1128	4.0188	2.4810	4.0176
H12	2.7936	2.7015	2.1674	1.0967	2.1682	2.8164	3.2983	2.8064	3.7673	2.6444	3.0496		1.7541	2.5407	3.0597	2.7341	3.8380	3.8230	4.2198
H13	3.9501	3.4650	2.1486	1.0956	2.1405	3.4927	4.1017	3.8026	4.2914	2.3498	2.5939	1.7541		2.3897	2.4861	3.8285	4.2865	4.2131	5.1586
H14	3.9993	4.3127	3.4798	2.1558	1.0962	2.1437	3.4873	4.9089	5.1497	4.2551	3.6298	2.5407	2.3897		1.7498	2.4259	2.4930	3.8334	4.2863
H15	3.6532	3.6932	2.7320	2.1430	1.0990	2.1539	2.9159	4.5631	4.2261	3.5956	2.3706	3.0597	2.4861	1.7498		3.0548	2.4219	2.7397	3.8354
H16	2.5741	3.6160	3.7304	2.9234	2.1588	1.0966	2.1165	4.1286	4.4458	4.7059	4.1128	2.7341	3.8285	2.4259	3.0548		1.7571	3.0528	2.4758
H17	3.3420	4.2322	4.1126	3.5082	2.1544	1.0976	2.1473	5.0627	4.7748	5.1835	4.0188	3.8380	4.2865	2.4930	2.4219	1.7571		2.5653	2.4091
H18	2.0791	2.4992	2.7988	3.2893	2.8121	2.1799	1.1004	3.5476	2.5395	3.8215	2.4810	3.8230	4.2131	3.8334	2.7397	3.0528	2.5653		1.7648
H19	2.0162	3.2145	3.9662	4.1043	3.4961	2.1524	1.0947	3.9717	3.4503	4.9976	4.0176	4.2198	5.1586	4.2863	3.8354	2.4758	2.4091	1.7648

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.354	O1	C2	H8	104.264
O1	C2	H9	110.199	O1	C7	C6	110.970
O1	C7	H18	111.044	O1	C7	H19	106.364
C2	O1	C7	116.011	C2	C3	C4	114.554
C2	C3	H10	107.303	C2	C3	H11	110.334
C3	C2	H8	109.882	C3	C2	H9	109.594
C3	C4	C5	113.044	C3	C4	H12	110.183
C3	C4	H13	108.769	C4	C3	H10	110.306
C4	C3	H11	108.568	C4	C5	C6	115.491
C4	C5	H14	109.259	C4	C5	H15	108.108
C5	C4	H12	110.202	C5	C4	H13	108.103
C5	C6	C7	115.010	C5	C6	H16	109.766
C5	C6	H17	109.361	C6	C5	H14	108.601
C6	C5	H15	109.237	C6	C7	H18	111.533
C6	C7	H19	109.691	C7	C6	H16	106.807
C7	C6	H17	109.120	H8	C2	H9	107.145
H10	C3	H11	105.386	H12	C4	H13	106.282
H14	C5	H15	105.703	H16	C6	H17	106.414
H18	C7	H19	107.022

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.333
2	C	-0.219
3	C	-0.514
4	C	-0.424
5	C	-0.452
6	C	-0.431
7	C	-0.251
8	H	0.215
9	H	0.205
10	H	0.228
11	H	0.222
12	H	0.229
13	H	0.225
14	H	0.224
15	H	0.214
16	H	0.226
17	H	0.213
18	H	0.199
19	H	0.222

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

	x	y	z	Total
	0.306	0.838	0.972	1.319
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.761	-2.162	-0.516
y	-2.162	-45.697	-1.790
z	-0.516	-1.790	-45.340

Traceless
	x	y	z
x	1.757	-2.162	-0.516
y	-2.162	-1.147	-1.790
z	-0.516	-1.790	-0.611

Polar
3z²-r²	-1.222
x²-y²	1.936
xy	-2.162
xz	-0.516
yz	-1.790

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

	x	y	z
x	11.072	-0.368	-0.100
y	-0.368	10.367	-0.185
z	-0.100	-0.185	9.107

<r²> (average value of r²) Å²

<r²>	210.763
(<r²>)^1/2	14.518

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)