CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-311.031766
Energy at 298.15K
HF Energy	-311.031766
Nuclear repulsion energy	336.184916

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3107	2966	96.77
2	A	3103	2963	27.87
3	A	3101	2960	12.12
4	A	3088	2948	38.69
5	A	3083	2943	67.74
6	A	3082	2942	8.09
7	A	3055	2916	15.48
8	A	3051	2913	24.06
9	A	3049	2910	23.59
10	A	3035	2898	21.83
11	A	3014	2878	41.88
12	A	2992	2856	72.92
13	A	1514	1446	4.81
14	A	1503	1435	3.53
15	A	1493	1426	4.82
16	A	1487	1420	5.43
17	A	1482	1415	3.99
18	A	1470	1404	1.98
19	A	1426	1362	5.22
20	A	1407	1344	11.15
21	A	1400	1337	1.66
22	A	1393	1330	2.12
23	A	1386	1323	0.60
24	A	1363	1301	0.92
25	A	1335	1274	3.80
26	A	1320	1261	16.30
27	A	1294	1235	6.07
28	A	1275	1217	21.99
29	A	1245	1189	2.23
30	A	1210	1155	14.29
31	A	1196	1142	92.89
32	A	1145	1093	10.49
33	A	1129	1078	3.05
34	A	1059	1011	4.93
35	A	1035	988	13.95
36	A	1033	987	3.99
37	A	995	950	6.60
38	A	916	874	2.75
39	A	908	867	0.72
40	A	869	830	1.75
41	A	838	800	4.26
42	A	820	782	5.23
43	A	769	734	0.77
44	A	569	543	4.87
45	A	498	476	2.08
46	A	413	395	1.43
47	A	355	339	0.62
48	A	320	305	0.15
49	A	271	259	1.94
50	A	190	181	1.79
51	A	139	133	2.11

Unscaled Zero Point Vibrational Energy (zpe) 38615.6 cm^-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 36866.3 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(2df,p)

A	B	C
0.11185	0.10132	0.06102

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

Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.784	-1.189	-0.491
C2	-1.689	-0.214	-0.036
C3	-1.057	1.109	0.408
C4	0.189	1.511	-0.383
C5	1.465	0.836	0.129
C6	1.544	-0.671	-0.100
C7	0.316	-1.453	0.349
H8	-2.352	-0.037	-0.889
H9	-2.311	-0.615	0.780
H10	-1.830	1.881	0.325
H11	-0.797	1.066	1.473
H12	0.047	1.291	-1.447
H13	0.321	2.595	-0.304
H14	2.336	1.307	-0.339
H15	1.552	1.043	1.204
H16	1.677	-0.877	-1.168
H17	2.429	-1.071	0.410
H18	0.073	-1.247	1.402
H19	0.518	-2.527	0.273

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4055	2.4827	2.8728	3.0896	2.4171	1.4092	1.9856	2.0680	3.3444	2.9903	2.7854	3.9473	3.9990	3.6490	2.5718	3.3390	2.0788	2.0172
C2	1.4055		1.5315	2.5737	3.3278	3.2655	2.3880	1.0945	1.1019	2.1306	2.1703	2.6959	3.4648	4.3132	3.6906	3.6123	4.2293	2.4979	3.2119
C3	2.4827	1.5315		1.5307	2.5522	3.1930	2.9073	2.1612	2.1632	1.0954	1.0964	2.1669	2.1494	3.4805	2.7288	3.7292	4.1116	2.7956	3.9649
C4	2.8728	2.5737	1.5307		1.5311	2.5845	3.0562	3.0184	3.4821	2.1711	2.1482	1.0960	1.0949	2.1568	2.1435	2.9215	3.5089	3.2879	4.1046
C5	3.0896	3.3278	2.5522	1.5311		1.5271	2.5710	4.0452	4.0972	3.4616	2.6408	2.1686	2.1422	1.0954	1.0982	2.1596	2.1555	2.8106	3.4971
C6	2.4171	3.2655	3.1930	2.5845	1.5271		1.5236	4.0251	3.9549	4.2517	3.3126	2.8125	3.4940	2.1446	2.1541	1.0959	1.0964	2.1800	2.1530
C7	1.4092	2.3880	2.9073	3.0562	2.5710	1.5236		3.2641	2.7912	3.9650	2.9745	3.2912	4.1009	3.4892	2.9138	2.1182	2.1481	1.1000	1.0956
H8	1.9856	1.0945	2.1612	3.0184	4.0452	4.0251	3.2641		1.7663	2.3291	3.0349	2.7979	3.7971	4.9076	4.5592	4.1248	5.0605	3.5485	3.9731
H9	2.0680	1.1019	2.1632	3.4821	4.0972	3.9549	2.7912	1.7663		2.5821	2.3658	3.7619	4.2907	5.1520	4.2253	4.4464	4.7764	2.5440	3.4528
H10	3.3444	2.1306	1.0954	2.1711	3.4616	4.2517	3.9650	2.3291	2.5821		1.7459	2.6471	2.3522	4.2571	3.5932	4.7046	5.1823	3.8167	4.9948
H11	2.9903	2.1703	1.0964	2.1482	2.6408	3.3126	2.9745	3.0349	2.3658	1.7459		3.0476	2.5975	3.6273	2.3646	4.1075	4.0130	2.4726	4.0103
H12	2.7854	2.6959	2.1669	1.0960	2.1686	2.8125	3.2912	2.7979	3.7619	2.6471	3.0476		1.7556	2.5436	3.0589	2.7274	3.8346	3.8163	4.2144
H13	3.9473	3.4648	2.1494	1.0949	2.1422	3.4940	4.1009	3.7971	4.2907	2.3522	2.5975	1.7556		2.3915	2.4896	3.8266	4.2887	4.2118	5.1587
H14	3.9990	4.3132	3.4805	2.1568	1.0954	2.1446	3.4892	4.9076	5.1520	4.2571	3.6273	2.5436	2.3915		1.7508	2.4276	2.4949	3.8313	4.2873
H15	3.6490	3.6906	2.7288	2.1435	1.0982	2.1541	2.9138	4.5592	4.2253	3.5932	2.3646	3.0589	2.4896	1.7508		3.0546	2.4227	2.7337	3.8320
H16	2.5718	3.6123	3.7292	2.9215	2.1596	1.0959	2.1182	4.1248	4.4464	4.7046	4.1075	2.7274	3.8266	2.4276	3.0546		1.7585	3.0523	2.4781
H17	3.3390	4.2293	4.1116	3.5089	2.1555	1.0964	2.1481	5.0605	4.7764	5.1823	4.0130	3.8346	4.2887	2.4949	2.4227	1.7585		2.5625	2.4063
H18	2.0788	2.4979	2.7956	3.2879	2.8106	2.1800	1.1000	3.5485	2.5440	3.8167	2.4726	3.8163	4.2118	3.8313	2.7337	3.0523	2.5625		1.7643
H19	2.0172	3.2119	3.9649	4.1046	3.4971	2.1530	1.0956	3.9731	3.4528	4.9948	4.0103	4.2144	5.1587	4.2873	3.8320	2.4781	2.4063	1.7643

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.340	O1	C2	H8	104.475
O1	C2	H9	110.543	O1	C7	C6	110.946
O1	C7	H18	111.289	O1	C7	H19	106.612
C2	O1	C7	116.069	C2	C3	C4	114.380
C2	C3	H10	107.235	C2	C3	H11	110.255
C3	C2	H8	109.651	C3	C2	H9	109.374
C3	C4	C5	112.928	C3	C4	H12	110.064
C3	C4	H13	108.761	C4	C3	H10	110.429
C4	C3	H11	108.581	C4	C5	C6	115.368
C4	C5	H14	109.279	C4	C5	H15	108.090
C5	C4	H12	110.165	C5	C4	H13	108.176
C5	C6	C7	114.866	C5	C6	H16	109.747
C5	C6	H17	109.394	C6	C5	H14	108.601
C6	C5	H15	109.188	C6	C7	H18	111.361
C6	C7	H19	109.484	C7	C6	H16	106.788
C7	C6	H17	109.053	H8	C2	H9	107.061
H10	C3	H11	105.605	H12	C4	H13	106.515
H14	C5	H15	105.903	H16	C6	H17	106.660
H18	C7	H19	106.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	O	-0.276
2	C	-0.097
3	C	-0.285
4	C	-0.240
5	C	-0.248
6	C	-0.244
7	C	-0.108
8	H	0.134
9	H	0.112
10	H	0.129
11	H	0.125
12	H	0.134
13	H	0.124
14	H	0.124
15	H	0.120
16	H	0.136
17	H	0.120
18	H	0.112
19	H	0.130

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

	x	y	z	Total
	0.310	0.776	0.876	1.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.953	-1.960	-0.486
y	-1.960	-44.711	-1.590
z	-0.486	-1.590	-44.250

Traceless
	x	y	z
x	1.528	-1.960	-0.486
y	-1.960	-1.110	-1.590
z	-0.486	-1.590	-0.417

Polar
3z²-r²	-0.835
x²-y²	1.758
xy	-1.960
xz	-0.486
yz	-1.590

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

	x	y	z
x	10.707	-0.343	-0.056
y	-0.343	10.108	-0.183
z	-0.056	-0.183	8.711

<r²> (average value of r²) Å²

<r²>	210.065
(<r²>)^1/2	14.494

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: mPW1PW91/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)