CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-311.077013
Energy at 298.15K
HF Energy	-311.077013
Nuclear repulsion energy	335.817021

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 B3PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	2970	75.03
2	A	3070	2963	57.07
3	A	3066	2959	10.42
4	A	3060	2953	69.65
5	A	3056	2949	20.70
6	A	3052	2945	30.97
7	A	3026	2920	16.48
8	A	3025	2920	31.03
9	A	3020	2915	21.33
10	A	3007	2902	21.58
11	A	2992	2887	40.34
12	A	2970	2866	78.28
13	A	1504	1452	5.34
14	A	1496	1444	5.33
15	A	1484	1433	7.20
16	A	1480	1429	6.45
17	A	1475	1424	4.47
18	A	1463	1412	3.34
19	A	1412	1362	3.84
20	A	1396	1347	5.49
21	A	1389	1341	2.75
22	A	1384	1336	1.59
23	A	1377	1329	0.20
24	A	1359	1312	0.22
25	A	1324	1278	4.31
26	A	1311	1266	9.84
27	A	1285	1240	5.45
28	A	1266	1221	17.10
29	A	1238	1195	1.71
30	A	1201	1159	5.91
31	A	1172	1131	98.04
32	A	1133	1093	22.40
33	A	1117	1078	4.17
34	A	1049	1013	5.27
35	A	1030	994	6.58
36	A	1017	981	15.64
37	A	987	952	9.89
38	A	907	876	1.43
39	A	902	870	2.09
40	A	858	828	2.39
41	A	829	800	4.88
42	A	813	785	6.09
43	A	759	732	1.05
44	A	565	545	5.57
45	A	496	479	2.12
46	A	409	394	1.42
47	A	349	336	0.59
48	A	317	306	0.17
49	A	272	262	2.02
50	A	187	180	1.92
51	A	134	130	2.44

Unscaled Zero Point Vibrational Energy (zpe) 38281.9 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 36945.8 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 B3PW91/aug-cc-pVTZ

A	B	C
0.11153	0.10105	0.06075

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

Geometric Data calculated at B3PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.815	-1.192	-0.481
C2	-1.697	-0.178	-0.043
C3	-1.035	1.124	0.409
C4	0.218	1.514	-0.378
C5	1.481	0.813	0.125
C6	1.531	-0.694	-0.106
C7	0.298	-1.460	0.352
H8	-2.339	0.014	-0.905
H9	-2.339	-0.560	0.764
H10	-1.792	1.910	0.331
H11	-0.776	1.067	1.471
H12	0.071	1.310	-1.443
H13	0.367	2.593	-0.287
H14	2.357	1.267	-0.347
H15	1.579	1.016	1.198
H16	1.659	-0.902	-1.173
H17	2.409	-1.109	0.401
H18	0.062	-1.250	1.403
H19	0.486	-2.534	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		1.4132	2.4904	2.8974	3.1077	2.4272	1.4156	1.9891	2.0668	3.3514	2.9856	2.8227	3.9695	4.0158	3.6635	2.5855	3.3435	2.0791	2.0158
C2	1.4132		1.5291	2.5767	3.3334	3.2698	2.4044	1.0922	1.0997	2.1232	2.1658	2.7017	3.4638	4.3149	3.7008	3.6148	4.2337	2.5175	3.2277
C3	2.4904	1.5291		1.5292	2.5508	3.1865	2.9083	2.1594	2.1596	1.0941	1.0945	2.1648	2.1463	3.4780	2.7318	3.7237	4.1042	2.7983	3.9642
C4	2.8974	2.5767	1.5292		1.5297	2.5834	3.0631	3.0110	3.4843	2.1669	2.1459	1.0946	1.0933	2.1539	2.1406	2.9237	3.5050	3.2918	4.1087
C5	3.1077	3.3334	2.5508	1.5297		1.5258	2.5728	4.0369	4.1097	3.4578	2.6408	2.1665	2.1396	1.0939	1.0965	2.1583	2.1518	2.8116	3.4954
C6	2.4272	3.2698	3.1865	2.5834	1.5258		1.5218	4.0149	3.9692	4.2442	3.3038	2.8171	3.4918	2.1422	2.1513	1.0943	1.0952	2.1780	2.1497
C7	1.4156	2.4044	2.9083	3.0631	2.5728	1.5218		3.2724	2.8173	3.9657	2.9660	3.3083	4.1037	3.4883	2.9136	2.1183	2.1406	1.0980	1.0932
H8	1.9891	1.0922	2.1594	3.0110	4.0369	4.0149	3.2724		1.7650	2.3290	3.0332	2.7890	3.7896	4.8929	4.5584	4.1110	5.0511	3.5631	3.9828
H9	2.0668	1.0997	2.1596	3.4843	4.1097	3.9692	2.8173	1.7650		2.5668	2.3645	3.7650	4.2860	5.1605	4.2453	4.4561	4.7939	2.5796	3.4817
H10	3.3514	2.1232	1.0941	2.1669	3.4578	4.2442	3.9657	2.3290	2.5668		1.7439	2.6410	2.3469	4.2526	3.5929	4.6988	5.1733	3.8180	4.9943
H11	2.9856	2.1658	1.0945	2.1459	2.6408	3.3038	2.9660	3.0332	2.3645	1.7439		3.0444	2.5933	3.6285	2.3714	4.0991	4.0036	2.4660	4.0003
H12	2.8227	2.7017	2.1648	1.0946	2.1665	2.8171	3.3083	2.7890	3.7650	2.6410	3.0444		1.7524	2.5356	3.0551	2.7368	3.8360	3.8283	4.2300
H13	3.9695	3.4638	2.1463	1.0933	2.1396	3.4918	4.1037	3.7896	4.2860	2.3469	2.5933	1.7524		2.3917	2.4814	3.8303	4.2829	4.2096	5.1590
H14	4.0158	4.3149	3.4780	2.1539	1.0939	2.1422	3.4883	4.8929	5.1605	4.2526	3.6285	2.5356	2.3917		1.7485	2.4240	2.4915	3.8301	4.2824
H15	3.6635	3.7008	2.7318	2.1406	1.0965	2.1513	2.9136	4.5584	4.2453	3.5929	2.3714	3.0551	2.4814	1.7485		3.0507	2.4166	2.7347	3.8283
H16	2.5855	3.6148	3.7237	2.9237	2.1583	1.0943	2.1183	4.1110	4.4561	4.6988	4.0991	2.7368	3.8303	2.4240	3.0507		1.7550	3.0506	2.4757
H17	3.3435	4.2337	4.1042	3.5050	2.1518	1.0952	2.1406	5.0511	4.7939	5.1733	4.0036	3.8360	4.2829	2.4915	2.4166	1.7550		2.5558	2.3974
H18	2.0791	2.5175	2.7983	3.2918	2.8116	2.1780	1.0980	3.5631	2.5796	3.8180	2.4660	3.8283	4.2096	3.8301	2.7347	3.0506	2.5558		1.7623
H19	2.0158	3.2277	3.9642	4.1087	3.4954	2.1497	1.0932	3.9828	3.4817	4.9943	4.0003	4.2300	5.1590	4.2824	3.8283	2.4757	2.3974	1.7623

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.584	O1	C2	H8	104.372
O1	C2	H9	110.039	O1	C7	C6	111.393
O1	C7	H18	110.979	O1	C7	H19	106.217
C2	O1	C7	116.415	C2	C3	C4	114.812
C2	C3	H10	106.904	C2	C3	H11	110.178
C3	C2	H8	109.805	C3	C2	H9	109.386
C3	C4	C5	113.001	C3	C4	H12	110.091
C3	C4	H13	108.714	C4	C3	H10	110.285
C4	C3	H11	108.616	C4	C5	C6	115.452
C4	C5	H14	109.240	C4	C5	H15	108.061
C5	C4	H12	110.187	C5	C4	H13	108.160
C5	C6	C7	115.173	C5	C6	H16	109.826
C5	C6	H17	109.267	C6	C5	H14	108.591
C6	C5	H15	109.155	C6	C7	H18	111.447
C6	C7	H19	109.491	C7	C6	H16	106.996
C7	C6	H17	108.666	H8	C2	H9	107.265
H10	C3	H11	105.656	H12	C4	H13	106.444
H14	C5	H15	105.924	H16	C6	H17	106.554
H18	C7	H19	107.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.636
2	C	-0.206
3	C	-0.217
4	C	-0.308
5	C	-0.207
6	C	-0.312
7	C	-0.118
8	H	0.226
9	H	0.218
10	H	0.172
11	H	0.142
12	H	0.187
13	H	0.071
14	H	0.160
15	H	0.168
16	H	0.145
17	H	0.123
18	H	0.248
19	H	0.143

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

	x	y	z	Total
	0.397	0.889	0.947	1.359
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.860	-2.171	-0.578
y	-2.171	-45.619	-1.750
z	-0.578	-1.750	-45.185

Traceless
	x	y	z
x	1.542	-2.171	-0.578
y	-2.171	-1.096	-1.750
z	-0.578	-1.750	-0.446

Polar
3z²-r²	-0.892
x²-y²	1.759
xy	-2.171
xz	-0.578
yz	-1.750

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

	x	y	z
x	12.205	-0.325	-0.102
y	-0.325	11.600	-0.156
z	-0.102	-0.156	10.004

<r²> (average value of r²) Å²

<r²>	211.177
(<r²>)^1/2	14.532

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B3PW91/aug-cc-pVTZ

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: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)