CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-308.973833
Energy at 298.15K
HF Energy	-308.973833
Nuclear repulsion energy	331.349673

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3011	59.42
2	A	3029	3001	34.49
3	A	3028	3000	11.38
4	A	3007	2980	20.56
5	A	3005	2977	63.76
6	A	3001	2974	16.40
7	A	2982	2955	17.08
8	A	2973	2945	15.81
9	A	2971	2944	29.95
10	A	2957	2930	17.38
11	A	2940	2913	38.38
12	A	2910	2884	75.12
13	A	1513	1499	14.31
14	A	1502	1488	4.51
15	A	1493	1479	7.70
16	A	1490	1476	1.60
17	A	1488	1474	4.12
18	A	1478	1464	6.81
19	A	1386	1374	0.99
20	A	1372	1359	1.54
21	A	1370	1357	0.64
22	A	1355	1343	0.88
23	A	1351	1339	0.25
24	A	1343	1330	10.27
25	A	1309	1297	2.34
26	A	1302	1290	0.29
27	A	1260	1249	0.30
28	A	1242	1230	7.85
29	A	1215	1204	1.17
30	A	1195	1184	2.34
31	A	1113	1102	23.86
32	A	1088	1078	9.14
33	A	1071	1062	47.03
34	A	1036	1027	1.23
35	A	1017	1007	18.30
36	A	975	967	12.23
37	A	957	949	20.09
38	A	889	881	2.49
39	A	873	865	2.50
40	A	833	825	0.97
41	A	809	802	2.05
42	A	787	780	7.05
43	A	736	730	2.61
44	A	547	542	4.64
45	A	489	485	3.56
46	A	402	398	1.87
47	A	351	348	1.26
48	A	311	309	0.12
49	A	257	255	3.28
50	A	188	186	3.47
51	A	128	127	2.48

Unscaled Zero Point Vibrational Energy (zpe) 37677.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 37334.8 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 PBEPBEultrafine/3-21G

A	B	C
0.10930	0.09809	0.05993

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.661	-1.262	-0.541
C2	-1.694	-0.373	-0.004
C3	-1.182	1.025	0.426
C4	0.025	1.501	-0.423
C5	1.378	0.988	0.141
C6	1.637	-0.518	-0.091
C7	0.488	-1.430	0.371
H8	-2.400	-0.267	-0.847
H9	-2.234	-0.849	0.843
H10	-2.024	1.739	0.336
H11	-0.882	1.015	1.492
H12	-0.096	1.163	-1.469
H13	0.048	2.607	-0.422
H14	2.206	1.560	-0.322
H15	1.405	1.203	1.228
H16	1.773	-0.705	-1.172
H17	2.571	-0.816	0.425
H18	0.212	-1.224	1.426
H19	0.791	-2.490	0.291

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4655	2.5371	2.8488	3.1117	2.4569	1.4760	2.0270	2.1362	3.4102	3.0605	2.6570	3.9348	4.0280	3.6702	2.5752	3.4024	2.1518	2.0756
C2	1.4655		1.5498	2.5772	3.3635	3.3361	2.4537	1.1042	1.1118	2.1637	2.1964	2.6568	3.4769	4.3643	3.6885	3.6741	4.3102	2.5304	3.2787
C3	2.5371	1.5498		1.5506	2.5759	3.2551	2.9694	2.1852	2.1893	1.1074	1.1070	2.1886	2.1759	3.5101	2.7135	3.7789	4.1805	2.8283	4.0333
C4	2.8488	2.5772	1.5506		1.5527	2.6048	3.0715	3.0308	3.4970	2.1979	2.1742	1.1054	1.1064	2.1837	2.1722	2.9123	3.5457	3.2983	4.1259
C5	3.1117	3.3635	2.5759	1.5527		1.5458	2.5872	4.1017	4.1131	3.4891	2.6337	2.1892	2.1692	1.1073	1.1091	2.1786	2.1820	2.8119	3.5306
C6	2.4569	3.3361	3.2551	2.6048	1.5458		1.5385	4.1152	3.9966	4.3218	3.3473	2.7800	3.5214	2.1667	2.1811	1.1059	1.1079	2.1981	2.1796
C7	1.4760	2.4537	2.9694	3.0715	2.5872	1.5385		3.3429	2.8233	4.0434	3.0186	3.2325	4.1375	3.5174	2.9171	2.1355	2.1728	1.1095	1.1056
H8	2.0270	1.1042	2.1852	3.0308	4.1017	4.1152	3.3429		1.7950	2.3587	3.0689	2.7822	3.7991	4.9824	4.5762	4.2086	5.1608	3.5919	4.0522
H9	2.1362	1.1118	2.1893	3.4970	4.1131	3.9966	2.8233	1.7950		2.6450	2.3924	3.7370	4.3304	5.1841	4.1953	4.4882	4.8241	2.5424	3.4863
H10	3.4102	2.1637	1.1074	2.1979	3.4891	4.3218	4.0434	2.3587	2.6450		1.7785	2.7029	2.3709	4.2840	3.5826	4.7605	5.2584	3.8682	5.0802
H11	3.0605	2.1964	1.1070	2.1742	2.6337	3.3473	3.0186	3.0689	2.3924	1.7785		3.0671	2.6577	3.6227	2.3095	4.1363	4.0522	2.4931	4.0658
H12	2.6570	2.6568	2.1886	1.1054	2.1892	2.7800	3.2325	2.7822	3.7370	2.7029	3.0671		1.7891	2.6017	3.0865	2.6589	3.8233	3.7645	4.1506
H13	3.9348	3.4769	2.1759	1.1064	2.1692	3.5214	4.1375	3.7991	4.3304	2.3709	2.6577	1.7891		2.4002	2.5561	3.8087	4.3363	4.2566	5.2000
H14	4.0280	4.3643	3.5101	2.1837	1.1073	2.1667	3.5174	4.9824	5.1841	4.2840	3.6227	2.6017	2.4002		1.7815	2.4575	2.5178	3.8449	4.3335
H15	3.6702	3.6885	2.7135	2.1722	1.1091	2.1811	2.9171	4.5762	4.1953	3.5826	2.3095	3.0865	2.5561	1.7815		3.0887	2.4669	2.7118	3.8595
H16	2.5752	3.6741	3.7789	2.9123	2.1786	1.1059	2.1355	4.2086	4.4882	4.7605	4.1363	2.6589	3.8087	2.4575	3.0887		1.7892	3.0755	2.5083
H17	3.4024	4.3102	4.1805	3.5457	2.1820	1.1079	2.1728	5.1608	4.8241	5.2584	4.0522	3.8233	4.3363	2.5178	2.4669	1.7892		2.5954	2.4470
H18	2.1518	2.5304	2.8283	3.2983	2.8119	2.1981	1.1095	3.5919	2.5424	3.8682	2.4931	3.7645	4.2566	3.8449	2.7118	3.0755	2.5954		1.7964
H19	2.0756	3.2787	4.0333	4.1259	3.5306	2.1796	1.1056	4.0522	3.4863	5.0802	4.0658	4.1506	5.2000	4.3335	3.8595	2.5083	2.4470	1.7964

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	114.554	O1	C2	H8	103.255
O1	C2	H9	111.220	O1	C7	C6	109.162
O1	C7	H18	111.880	O1	C7	H19	106.141
C2	O1	C7	113.060	C2	C3	C4	112.453
C2	C3	H10	107.872	C2	C3	H11	110.418
C3	C2	H8	109.705	C3	C2	H9	109.583
C3	C4	C5	112.208	C3	C4	H12	109.838
C3	C4	H13	108.806	C4	C3	H10	110.449
C4	C3	H11	108.639	C4	C5	C6	114.424
C4	C5	H14	109.210	C4	C5	H15	108.227
C5	C4	H12	109.745	C5	C4	H13	108.155
C5	C6	C7	114.037	C5	C6	H16	109.369
C5	C6	H17	109.521	C6	C5	H14	108.374
C6	C5	H15	109.374	C6	C7	H18	111.184
C6	C7	H19	109.958	C7	C6	H16	106.571
C7	C6	H17	109.297	H8	C2	H9	108.194
H10	C3	H11	106.864	H12	C4	H13	107.977
H14	C5	H15	106.980	H16	C6	H17	107.841
H18	C7	H19	108.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	O	-0.428
2	C	-0.174
3	C	-0.446
4	C	-0.395
5	C	-0.394
6	C	-0.409
7	C	-0.184
8	H	0.216
9	H	0.186
10	H	0.207
11	H	0.201
12	H	0.215
13	H	0.200
14	H	0.203
15	H	0.193
16	H	0.218
17	H	0.192
18	H	0.187
19	H	0.213

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

	x	y	z	Total
	0.196	0.793	1.092	1.364
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.756	-1.931	-0.427
y	-1.931	-45.639	-1.994
z	-0.427	-1.994	-45.039

Traceless
	x	y	z
x	2.583	-1.931	-0.427
y	-1.931	-1.742	-1.994
z	-0.427	-1.994	-0.842

Polar
3z²-r²	-1.683
x²-y²	2.883
xy	-1.931
xz	-0.427
yz	-1.994

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

	x	y	z
x	10.435	-0.455	-0.024
y	-0.455	9.496	-0.200
z	-0.024	-0.200	8.219

<r²> (average value of r²) Å²

<r²>	214.441
(<r²>)^1/2	14.644

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)