CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-311.116514
Energy at 298.15K
HF Energy	-311.116514
Nuclear repulsion energy	336.507725

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2965	72.93
2	A	3088	2959	56.20
3	A	3084	2955	10.43
4	A	3078	2949	69.46
5	A	3074	2945	19.87
6	A	3070	2941	30.45
7	A	3042	2915	18.14
8	A	3042	2915	28.91
9	A	3038	2910	20.50
10	A	3023	2897	21.42
11	A	3009	2883	39.47
12	A	2989	2864	76.22
13	A	1512	1449	5.55
14	A	1504	1441	5.41
15	A	1492	1429	7.52
16	A	1487	1425	6.71
17	A	1482	1420	4.74
18	A	1470	1408	3.34
19	A	1421	1361	3.93
20	A	1404	1345	5.51
21	A	1398	1340	2.93
22	A	1393	1335	1.74
23	A	1385	1327	0.15
24	A	1366	1309	0.27
25	A	1332	1276	4.86
26	A	1319	1264	11.78
27	A	1293	1239	6.42
28	A	1274	1220	18.68
29	A	1245	1193	1.85
30	A	1208	1157	8.11
31	A	1187	1137	100.58
32	A	1142	1094	15.93
33	A	1126	1079	3.81
34	A	1057	1013	5.76
35	A	1036	992	6.76
36	A	1028	984	14.76
37	A	994	952	8.94
38	A	914	876	2.13
39	A	908	870	1.49
40	A	866	830	2.35
41	A	834	799	4.97
42	A	819	785	5.84
43	A	765	733	0.96
44	A	568	544	5.58
45	A	499	478	2.15
46	A	412	395	1.46
47	A	351	336	0.60
48	A	318	305	0.17
49	A	273	261	2.03
50	A	188	181	1.88
51	A	137	131	2.50

Unscaled Zero Point Vibrational Energy (zpe) 38517.8 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 36903.9 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/aug-cc-pVTZ

A	B	C
0.11208	0.10142	0.06104

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.814	-1.186	-0.481
C2	-1.694	-0.175	-0.043
C3	-1.030	1.122	0.411
C4	0.219	1.509	-0.378
C5	1.480	0.809	0.124
C6	1.527	-0.696	-0.105
C7	0.293	-1.456	0.352
H8	-2.335	0.020	-0.904
H9	-2.336	-0.557	0.762
H10	-1.785	1.909	0.336
H11	-0.769	1.062	1.470
H12	0.071	1.302	-1.441
H13	0.370	2.587	-0.290
H14	2.356	1.261	-0.348
H15	1.577	1.013	1.196
H16	1.655	-0.905	-1.170
H17	2.403	-1.112	0.402
H18	0.057	-1.243	1.401
H19	0.478	-2.530	0.276

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4095	2.4835	2.8880	3.1001	2.4214	1.4119	1.9863	2.0628	3.3445	2.9769	2.8099	3.9589	4.0067	3.6558	2.5786	3.3369	2.0748	2.0129
C2	1.4095		1.5265	2.5708	3.3276	3.2636	2.3973	1.0909	1.0983	2.1203	2.1629	2.6929	3.4570	4.3078	3.6944	3.6078	4.2260	2.5083	3.2197
C3	2.4835	1.5265		1.5268	2.5457	3.1796	2.8988	2.1557	2.1565	1.0927	1.0932	2.1616	2.1438	3.4723	2.7251	3.7169	4.0954	2.7848	3.9534
C4	2.8880	2.5708	1.5268		1.5272	2.5784	3.0548	3.0030	3.4782	2.1644	2.1429	1.0934	1.0920	2.1512	2.1373	2.9184	3.4993	3.2808	4.0998
C5	3.1001	3.3276	2.5457	1.5272		1.5233	2.5677	4.0295	4.1035	3.4516	2.6333	2.1634	2.1366	1.0926	1.0952	2.1551	2.1489	2.8048	3.4893
C6	2.4214	3.2636	3.1796	2.5784	1.5233		1.5194	4.0085	3.9617	4.2365	3.2929	2.8108	3.4861	2.1393	2.1482	1.0931	1.0939	2.1745	2.1465
C7	1.4119	2.3973	2.8988	3.0548	2.5677	1.5194		3.2657	2.8090	3.9551	2.9532	3.2976	4.0947	3.4826	2.9082	2.1149	2.1380	1.0968	1.0919
H8	1.9863	1.0909	2.1557	3.0030	4.0295	4.0085	3.2657		1.7630	2.3259	3.0295	2.7786	3.7794	4.8840	4.5500	4.1041	5.0432	3.5539	3.9764
H9	2.0628	1.0983	2.1565	3.4782	4.1035	3.9617	2.8090	1.7630		2.5627	2.3625	3.7555	4.2797	5.1529	4.2390	4.4474	4.7848	2.5701	3.4710
H10	3.3445	2.1203	1.0927	2.1644	3.4516	4.2365	3.9551	2.3259	2.5627		1.7423	2.6399	2.3438	4.2462	3.5839	4.6921	5.1635	3.8023	4.9826
H11	2.9769	2.1629	1.0932	2.1429	2.6333	3.2929	2.9532	3.0295	2.3625	1.7423		3.0397	2.5924	3.6206	2.3625	4.0884	3.9904	2.4490	3.9851
H12	2.8099	2.6929	2.1616	1.0934	2.1634	2.8108	3.2976	2.7786	3.7555	2.6399	3.0397		1.7510	2.5334	3.0509	2.7304	3.8293	3.8152	4.2193
H13	3.9589	3.4570	2.1438	1.0920	2.1366	3.4861	4.0947	3.7794	4.2797	2.3438	2.5924	1.7510		2.3885	2.4786	3.8238	4.2769	4.1981	5.1492
H14	4.0067	4.3078	3.4723	2.1512	1.0926	2.1393	3.4826	4.8840	5.1529	4.2462	3.6206	2.5334	2.3885		1.7469	2.4208	2.4890	3.8228	4.2762
H15	3.6558	3.6944	2.7251	2.1373	1.0952	2.1482	2.9082	4.5500	4.2390	3.5839	2.3625	3.0509	2.4786	1.7469		3.0467	2.4133	2.7278	3.8212
H16	2.5786	3.6078	3.7169	2.9184	2.1551	1.0931	2.1149	4.1041	4.4474	4.6921	4.0884	2.7304	3.8238	2.4208	3.0467		1.7535	3.0460	2.4731
H17	3.3369	4.2260	4.0954	3.4993	2.1489	1.0939	2.1380	5.0432	4.7848	5.1635	3.9904	3.8293	4.2769	2.4890	2.4133	1.7535		2.5531	2.3937
H18	2.0748	2.5083	2.7848	3.2808	2.8048	2.1745	1.0968	3.5539	2.5701	3.8023	2.4490	3.8152	4.1981	3.8228	2.7278	3.0460	2.5531		1.7603
H19	2.0129	3.2197	3.9534	4.0998	3.4893	2.1465	1.0919	3.9764	3.4710	4.9826	3.9851	4.2193	5.1492	4.2762	3.8212	2.4731	2.3937	1.7603

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.470	O1	C2	H8	104.473
O1	C2	H9	110.066	O1	C7	C6	111.338
O1	C7	H18	110.970	O1	C7	H19	106.319
C2	O1	C7	116.354	C2	C3	C4	114.694
C2	C3	H10	106.926	C2	C3	H11	110.204
C3	C2	H8	109.770	C3	C2	H9	109.403
C3	C4	C5	112.930	C3	C4	H12	110.075
C3	C4	H13	108.752	C4	C3	H10	110.329
C4	C3	H11	108.613	C4	C5	C6	115.396
C4	C5	H14	109.270	C4	C5	H15	108.041
C5	C4	H12	110.185	C5	C4	H13	108.172
C5	C6	C7	115.104	C5	C6	H16	109.822
C5	C6	H17	109.287	C6	C5	H14	108.611
C6	C5	H15	109.150	C6	C7	H18	111.415
C6	C7	H19	109.485	C7	C6	H16	106.970
C7	C6	H17	108.702	H8	C2	H9	107.280
H10	C3	H11	105.698	H12	C4	H13	106.493
H14	C5	H15	105.963	H16	C6	H17	106.604
H18	C7	H19	107.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	O	-0.644
2	C	-0.175
3	C	-0.203
4	C	-0.281
5	C	-0.200
6	C	-0.295
7	C	-0.091
8	H	0.207
9	H	0.219
10	H	0.138
11	H	0.145
12	H	0.189
13	H	0.052
14	H	0.131
15	H	0.175
16	H	0.154
17	H	0.109
18	H	0.268
19	H	0.103

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

	x	y	z	Total
	0.393	0.884	0.952	1.358
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.847	-2.162	-0.581
y	-2.162	-45.588	-1.750
z	-0.581	-1.750	-45.171

Traceless
	x	y	z
x	1.533	-2.162	-0.581
y	-2.162	-1.079	-1.750
z	-0.581	-1.750	-0.454

Polar
3z²-r²	-0.907
x²-y²	1.741
xy	-2.162
xz	-0.581
yz	-1.750

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

	x	y	z
x	12.094	-0.319	-0.101
y	-0.319	11.501	-0.156
z	-0.101	-0.156	9.929

<r²> (average value of r²) Å²

<r²>	210.349
(<r²>)^1/2	14.503

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)