CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-307.930573
Energy at 298.15K
HF Energy	-307.336469
Nuclear repulsion energy	333.426508

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	2981	81.20
2	A	3194	2976	17.20
3	A	3190	2972	3.27
4	A	3181	2963	52.48
5	A	3169	2953	19.66
6	A	3161	2945	28.60
7	A	3147	2932	24.51
8	A	3139	2925	25.14
9	A	3136	2921	28.30
10	A	3121	2907	15.46
11	A	3120	2907	27.69
12	A	3108	2895	51.49
13	A	1637	1525	9.90
14	A	1626	1514	2.99
15	A	1618	1508	2.42
16	A	1613	1503	4.87
17	A	1610	1499	3.27
18	A	1599	1490	4.42
19	A	1505	1402	0.49
20	A	1485	1383	4.12
21	A	1480	1379	0.96
22	A	1466	1366	0.83
23	A	1464	1364	10.37
24	A	1461	1361	4.97
25	A	1399	1303	2.30
26	A	1395	1300	1.06
27	A	1361	1268	0.82
28	A	1339	1248	13.74
29	A	1315	1225	1.80
30	A	1289	1201	3.58
31	A	1223	1140	56.58
32	A	1180	1099	39.02
33	A	1142	1064	4.20
34	A	1112	1035	2.69
35	A	1071	997	10.41
36	A	1053	981	14.12
37	A	1030	960	7.95
38	A	956	891	0.67
39	A	932	868	5.20
40	A	879	819	2.85
41	A	865	806	0.56
42	A	841	784	6.22
43	A	774	721	2.37
44	A	584	544	7.12
45	A	527	491	3.90
46	A	428	398	2.34
47	A	368	343	1.74
48	A	332	309	0.20
49	A	277	258	4.62
50	A	200	186	4.43
51	A	141	131	3.13

Unscaled Zero Point Vibrational Energy (zpe) 40220.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 37469.4 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 CID/3-21G

A	B	C
0.11074	0.09896	0.06038

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.625	-1.255	-0.524
C2	-1.686	-0.406	-0.018
C3	-1.205	0.993	0.427
C4	-0.007	1.500	-0.412
C5	1.356	1.009	0.141
C6	1.644	-0.489	-0.096
C7	0.516	-1.420	0.366
H8	-2.371	-0.309	-0.858
H9	-2.215	-0.899	0.804
H10	-2.049	1.681	0.336
H11	-0.917	0.981	1.480
H12	-0.120	1.184	-1.450
H13	-0.003	2.592	-0.393
H14	2.158	1.590	-0.321
H15	1.386	1.218	1.214
H16	1.780	-0.666	-1.164
H17	2.572	-0.763	0.412
H18	0.245	-1.225	1.407
H19	0.827	-2.460	0.281

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4493	2.5082	2.8252	3.0806	2.4332	1.4566	2.0132	2.1018	3.3740	3.0171	2.6575	3.8986	3.9849	3.6304	2.5583	3.3677	2.1186	2.0520
C2	1.4493		1.5447	2.5706	3.3585	3.3321	2.4541	1.0886	1.0943	2.1480	2.1821	2.6519	3.4584	4.3417	3.6868	3.6601	4.2943	2.5360	3.2593
C3	2.5082	1.5447		1.5481	2.5769	3.2539	2.9639	2.1690	2.1769	1.0925	1.0921	2.1761	2.1618	3.4964	2.7176	3.7676	4.1652	2.8256	4.0093
C4	2.8252	2.5706	1.5481		1.5499	2.6037	3.0657	3.0099	3.4794	2.1821	2.1626	1.0907	1.0922	2.1681	2.1594	2.9066	3.5281	3.2858	4.1055
C5	3.0806	3.3585	2.5769	1.5499		1.5435	2.5790	4.0770	4.1024	3.4756	2.6384	2.1768	2.1533	1.0928	1.0941	2.1649	2.1660	2.7977	3.5117
C6	2.4332	3.3321	3.2539	2.6037	1.5435		1.5335	4.0907	3.9843	4.3050	3.3480	2.7830	3.5059	2.1533	2.1672	1.0909	1.0929	2.1817	2.1669
C7	1.4566	2.4541	2.9639	3.0657	2.5790	1.5335		3.3266	2.8152	4.0239	3.0103	3.2374	4.1150	3.4962	2.9036	2.1229	2.1585	1.0937	1.0895
H8	2.0132	1.0886	2.1690	3.0099	4.0770	4.0907	3.3266		1.7703	2.3430	3.0409	2.7650	3.7730	4.9398	4.5541	4.1777	5.1236	3.5801	4.0191
H9	2.1018	1.0943	2.1769	3.4794	4.1024	3.9843	2.8152	1.7703		2.6268	2.3828	3.7157	4.3019	5.1557	4.1973	4.4602	4.8052	2.5547	3.4598
H10	3.3740	2.1480	1.0925	2.1821	3.4756	4.3050	4.0239	2.3430	2.6268		1.7547	2.6747	2.3547	4.2583	3.5754	4.7349	5.2277	3.8544	5.0422
H11	3.0171	2.1821	1.0921	2.1626	2.6384	3.3480	3.0103	3.0409	2.3828	1.7547		3.0432	2.6336	3.6152	2.3306	4.1211	4.0444	2.4953	4.0407
H12	2.6575	2.6519	2.1761	1.0907	2.1768	2.7830	3.2374	2.7650	3.7157	2.6747	3.0432		1.7637	2.5742	3.0604	2.6677	3.8088	3.7553	4.1444
H13	3.8986	3.4584	2.1618	1.0922	2.1533	3.5059	4.1150	3.7730	4.3019	2.3547	2.6336	1.7637		2.3826	2.5298	3.7929	4.3049	4.2273	5.1637
H14	3.9849	4.3417	3.4964	2.1681	1.0928	2.1533	3.4962	4.9398	5.1557	4.2583	3.6152	2.5742	2.3826		1.7582	2.4376	2.4993	3.8170	4.3055
H15	3.6304	3.6868	2.7176	2.1594	1.0941	2.1672	2.9036	4.5541	4.1973	3.5754	2.3306	3.0604	2.5298	1.7582		3.0593	2.4437	2.7029	3.8354
H16	2.5583	3.6601	3.7676	2.9066	2.1649	1.0909	2.1229	4.1777	4.4602	4.7349	4.1211	2.6677	3.7929	2.4376	3.0593		1.7668	3.0466	2.4933
H17	3.3677	4.2943	4.1652	3.5281	2.1660	1.0929	2.1585	5.1236	4.8052	5.2277	4.0444	3.8088	4.3049	2.4993	2.4437	1.7668		2.5722	2.4376
H18	2.1186	2.5360	2.8256	3.2858	2.7977	2.1817	1.0937	3.5801	2.5547	3.8544	2.4953	3.7553	4.2273	3.8170	2.7029	3.0466	2.5722		1.7700
H19	2.0520	3.2593	4.0093	4.1055	3.5117	2.1669	1.0895	4.0191	3.4598	5.0422	4.0407	4.1444	5.1637	4.3055	3.8354	2.4933	2.4376	1.7700

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	113.764	O1	C2	H8	104.081
O1	C2	H9	110.671	O1	C7	C6	108.903
O1	C7	H18	111.561	O1	C7	H19	106.512
C2	O1	C7	115.244	C2	C3	C4	112.430
C2	C3	H10	107.842	C2	C3	H11	110.522
C3	C2	H8	109.692	C3	C2	H9	109.979
C3	C4	C5	112.565	C3	C4	H12	109.897
C3	C4	H13	108.696	C4	C3	H10	110.263
C4	C3	H11	108.764	C4	C5	C6	114.636
C4	C5	H14	109.020	C4	C5	H15	108.277
C5	C4	H12	109.826	C5	C4	H13	107.915
C5	C6	C7	113.889	C5	C6	H16	109.322
C5	C6	H17	109.292	C6	C5	H14	108.309
C6	C5	H15	109.317	C6	C7	H18	111.180
C6	C7	H19	110.249	C7	C6	H16	106.760
C7	C6	H17	109.391	H8	C2	H9	108.387
H10	C3	H11	106.872	H12	C4	H13	107.802
H14	C5	H15	107.019	H16	C6	H17	108.010
H18	C7	H19	108.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)