CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-310.918390
Energy at 298.15K
HF Energy	-310.918390
Nuclear repulsion energy	333.589566

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	2975	51.34
2	A	3133	2965	47.49
3	A	3121	2954	58.16
4	A	3114	2948	25.00
5	A	3101	2936	29.21
6	A	3095	2929	44.01
7	A	3065	2901	20.19
8	A	3060	2897	30.07
9	A	3058	2894	56.78
10	A	3042	2880	32.68
11	A	3040	2878	23.95
12	A	3031	2869	62.65
13	A	1559	1475	11.18
14	A	1551	1468	5.97
15	A	1540	1458	6.06
16	A	1539	1457	3.87
17	A	1535	1453	3.86
18	A	1525	1444	6.05
19	A	1443	1366	0.97
20	A	1430	1354	3.94
21	A	1427	1351	1.99
22	A	1418	1342	0.55
23	A	1410	1334	3.56
24	A	1406	1331	2.78
25	A	1345	1273	2.89
26	A	1342	1270	2.65
27	A	1311	1241	2.23
28	A	1290	1221	13.61
29	A	1268	1200	1.06
30	A	1235	1169	3.93
31	A	1185	1122	44.51
32	A	1160	1098	7.46
33	A	1141	1080	40.07
34	A	1080	1022	12.44
35	A	1063	1007	11.87
36	A	1032	977	9.90
37	A	1011	957	20.06
38	A	930	881	0.55
39	A	920	871	4.08
40	A	873	827	1.06
41	A	848	803	2.82
42	A	827	783	9.60
43	A	770	729	2.00
44	A	568	538	7.71
45	A	510	483	2.96
46	A	414	392	2.38
47	A	355	336	1.24
48	A	323	306	0.27
49	A	277	262	3.84
50	A	191	181	3.05
51	A	133	126	4.38

Unscaled Zero Point Vibrational Energy (zpe) 39093.3 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 37005.7 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 mPW1PW91/6-31G

A	B	C
0.11019	0.09965	0.06006

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.713	-1.257	-0.487
C2	-1.701	-0.304	-0.038
C3	-1.137	1.047	0.415
C4	0.086	1.520	-0.386
C5	1.410	0.933	0.130
C6	1.598	-0.569	-0.112
C7	0.444	-1.444	0.364
H8	-2.345	-0.173	-0.911
H9	-2.308	-0.745	0.766
H10	-1.948	1.782	0.338
H11	-0.866	1.009	1.478
H12	-0.044	1.275	-1.448
H13	0.149	2.613	-0.319
H14	2.246	1.467	-0.337
H15	1.479	1.138	1.209
H16	1.721	-0.758	-1.185
H17	2.523	-0.901	0.378
H18	0.195	-1.249	1.416
H19	0.708	-2.501	0.272

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4450	2.5103	2.8917	3.1117	2.4402	1.4486	2.0046	2.0922	3.3830	3.0039	2.7897	3.9685	4.0252	3.6633	2.5805	3.3689	2.1090	2.0349
C2	1.4450		1.5319	2.5770	3.3517	3.3106	2.4627	1.0925	1.0997	2.1339	2.1723	2.6881	3.4653	4.3368	3.7078	3.6375	4.2869	2.5696	3.2751
C3	2.5103	1.5319		1.5365	2.5649	3.2196	2.9503	2.1691	2.1691	1.0975	1.0979	2.1714	2.1552	3.4910	2.7354	3.7390	4.1463	2.8365	4.0008
C4	2.8917	2.5770	1.5365		1.5376	2.5933	3.0781	3.0086	3.4912	2.1744	2.1549	1.0969	1.0967	2.1616	2.1520	2.9152	3.5192	3.3058	4.1213
C5	3.1117	3.3517	2.5649	1.5376		1.5325	2.5754	4.0502	4.1278	3.4693	2.6462	2.1725	2.1484	1.0972	1.0999	2.1642	2.1593	2.8087	3.5070
C6	2.4402	3.3106	3.2196	2.5933	1.5325		1.5237	4.0425	4.0070	4.2779	3.3302	2.8072	3.5025	2.1486	2.1613	1.0965	1.0983	2.1832	2.1611
C7	1.4486	2.4627	2.9503	3.0781	2.5754	1.5237		3.3196	2.8679	4.0161	2.9960	3.3031	4.1243	3.4943	2.9068	2.1209	2.1489	1.0992	1.0931
H8	2.0046	1.0925	2.1691	3.0086	4.0502	4.0425	3.3196		1.7721	2.3540	3.0482	2.7713	3.7856	4.9092	4.5647	4.1167	5.0884	3.6088	4.0169
H9	2.0922	1.0997	2.1691	3.4912	4.1278	4.0070	2.8679	1.7721		2.5887	2.3796	3.7558	4.2999	5.1817	4.2525	4.4762	4.8495	2.6343	3.5243
H10	3.3830	2.1339	1.0975	2.1744	3.4693	4.2779	4.0161	2.3540	2.5887		1.7514	2.6587	2.3486	4.2594	3.5939	4.7145	5.2145	3.8654	5.0398
H11	3.0039	2.1723	1.0979	2.1549	2.6462	3.3302	2.9960	3.0482	2.3796	1.7514		3.0507	2.6141	3.6320	2.3645	4.1117	4.0435	2.4957	4.0313
H12	2.7897	2.6881	2.1714	1.0969	2.1725	2.8072	3.3031	2.7713	3.7558	2.6587	3.0507		1.7606	2.5527	3.0650	2.7046	3.8284	3.8248	4.2162
H13	3.9685	3.4653	2.1552	1.0967	2.1484	3.5025	4.1243	3.7856	4.2999	2.3486	2.6141	1.7606		2.3902	2.5061	3.8185	4.2977	4.2342	5.1778
H14	4.0252	4.3368	3.4910	2.1616	1.0972	2.1486	3.4943	4.9092	5.1817	4.2594	3.6320	2.5527	2.3902		1.7564	2.4383	2.4886	3.8287	4.2988
H15	3.6633	3.7078	2.7354	2.1520	1.0999	2.1613	2.9068	4.5647	4.2525	3.5939	2.3645	3.0650	2.5061	1.7564		3.0629	2.4367	2.7185	3.8356
H16	2.5805	3.6375	3.7390	2.9152	2.1642	1.0965	2.1209	4.1167	4.4762	4.7145	4.1117	2.7046	3.8185	2.4383	3.0629		1.7624	3.0556	2.4871
H17	3.3689	4.2869	4.1463	3.5192	2.1593	1.0983	2.1489	5.0884	4.8495	5.2145	4.0435	3.8284	4.2977	2.4886	2.4367	1.7624		2.5737	2.4222
H18	2.1090	2.5696	2.8365	3.3058	2.8087	2.1832	1.0992	3.6088	2.6343	3.8654	2.4957	3.8248	4.2342	3.8287	2.7185	3.0556	2.5737		1.7720
H19	2.0349	3.2751	4.0008	4.1213	3.5070	2.1611	1.0931	4.0169	3.5243	5.0398	4.0313	4.2162	5.1778	4.2988	3.8356	2.4871	2.4222	1.7720

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.938	O1	C2	H8	103.494
O1	C2	H9	109.861	O1	C7	C6	110.340
O1	C7	H18	110.999	O1	C7	H19	105.521
C2	O1	C7	116.652	C2	C3	C4	114.248
C2	C3	H10	107.340	C2	C3	H11	110.299
C3	C2	H8	110.364	C3	C2	H9	109.938
C3	C4	C5	113.094	C3	C4	H12	109.961
C3	C4	H13	108.714	C4	C3	H10	110.164
C4	C3	H11	108.625	C4	C5	C6	115.279
C4	C5	H14	109.108	C4	C5	H15	108.206
C5	C4	H12	109.976	C5	C4	H13	108.115
C5	C6	C7	114.845	C5	C6	H16	109.693
C5	C6	H17	109.214	C6	C5	H14	108.449
C6	C5	H15	109.274	C6	C7	H18	111.658
C6	C7	H19	110.260	C7	C6	H16	106.945
C7	C6	H17	109.003	H8	C2	H9	107.881
H10	C3	H11	105.834	H12	C4	H13	106.758
H14	C5	H15	106.144	H16	C6	H17	106.830
H18	C7	H19	107.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	O	-0.538
2	C	-0.059
3	C	-0.354
4	C	-0.304
5	C	-0.313
6	C	-0.307
7	C	-0.080
8	H	0.179
9	H	0.152
10	H	0.167
11	H	0.160
12	H	0.174
13	H	0.158
14	H	0.160
15	H	0.150
16	H	0.177
17	H	0.152
18	H	0.146
19	H	0.178

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

	x	y	z	Total
	0.329	1.114	1.266	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.343	-2.497	-0.657
y	-2.497	-45.669	-2.360
z	-0.657	-2.360	-44.949

Traceless
	x	y	z
x	2.966	-2.497	-0.657
y	-2.497	-2.023	-2.360
z	-0.657	-2.360	-0.943

Polar
3z²-r²	-1.886
x²-y²	3.326
xy	-2.497
xz	-0.657
yz	-2.360

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

	x	y	z
x	10.310	-0.440	-0.000
y	-0.440	9.521	-0.154
z	-0.000	-0.154	8.435

<r²> (average value of r²) Å²

<r²>	212.934
(<r²>)^1/2	14.592

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)