CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-271.702637
Energy at 298.15K	-271.718778
HF Energy	-271.702637
Nuclear repulsion energy	321.616650

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	3082	1.23
2	A	3327	3078	2.32
3	A	3318	3069	4.30
4	A	3230	2989	2.91
5	A	3227	2986	4.40
6	A	3225	2984	3.89
7	A	3222	2981	9.45
8	A	1649	1526	0.01
9	A	1636	1513	0.28
10	A	1629	1507	0.03
11	A	1625	1503	0.02
12	A	1486	1375	1.84
13	A	1479	1368	4.07
14	A	1463	1354	9.83
15	A	1376	1273	0.69
16	A	1365	1263	1.61
17	A	1291	1194	1.01
18	A	1280	1184	0.03
19	A	1158	1072	0.01
20	A	1109	1026	0.70
21	A	1056	977	0.00
22	A	1002	927	1.87
23	A	895	829	1.05
24	A	864	799	2.28
25	A	757	701	0.00
26	A	530	491	0.38
27	A	384	355	0.00
28	A	303	280	0.03
29	A	167	154	0.02
30	B	3338	3088	23.51
31	B	3332	3082	4.41
32	B	3324	3075	5.89
33	B	3319	3070	2.78
34	B	3227	2986	14.02
35	B	3227	2986	11.54
36	B	3221	2980	6.34
37	B	1639	1516	2.78
38	B	1631	1509	1.22
39	B	1624	1502	1.10
40	B	1482	1372	13.97
41	B	1474	1364	0.06
42	B	1459	1350	1.14
43	B	1431	1324	0.05
44	B	1365	1263	0.92
45	B	1289	1192	0.92
46	B	1267	1173	1.37
47	B	1178	1090	0.03
48	B	1092	1010	0.80
49	B	1054	975	0.32
50	B	1005	930	3.99
51	B	908	840	1.51
52	B	846	783	4.55
53	B	775	717	2.40
54	B	492	455	1.56
55	B	340	314	0.13
56	B	269	249	0.34
57	B	103	95	0.00

Unscaled Zero Point Vibrational Energy (zpe) 46545.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 43064.2 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 BLYP/STO-3G

A	B	C
0.09998	0.09049	0.05460

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.820
C2	0.741	1.119	0.988
C3	-0.741	-1.119	0.988
C4	0.000	1.604	-0.318
C5	0.000	-1.604	-0.318
C6	0.324	0.717	-1.580
C7	-0.324	-0.717	-1.580
H8	-0.751	0.482	2.484
H9	0.751	-0.482	2.484
H10	1.751	0.754	0.701
H11	-1.751	-0.754	0.701
H12	0.897	1.991	1.660
H13	-0.897	-1.991	1.660
H14	0.332	2.642	-0.541
H15	-0.332	-2.642	-0.541
H16	-1.098	1.643	-0.148
H17	1.098	-1.643	-0.148
H18	1.428	0.619	-1.667
H19	-1.428	-0.619	-1.667
H20	-0.029	1.252	-2.490
H21	0.029	-1.252	-2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
C1		1.5793	1.5793	2.6732	2.6732	3.4900	3.4900	1.1122	1.1122	2.2112	2.2112	2.1894	2.1894	3.5593	3.5593	2.7892	2.7892	3.8192	3.8192	4.4887	4.4887
C2	1.5793		2.6840	1.5781	3.1095	2.6321	3.3312	2.2074	2.1908	1.1116	3.1310	1.1123	3.5785	2.1969	4.1995	2.2244	3.0075	2.7876	3.8440	3.5647	4.2689
C3	1.5793	2.6840		3.1095	1.5781	3.3312	2.6321	2.1908	2.2074	3.1310	1.1116	3.5785	1.1123	4.1995	2.1969	3.0075	2.2244	3.8440	2.7876	4.2689	3.5647
C4	2.6732	1.5781	3.1095		3.2087	1.5760	2.6621	3.1105	3.5730	2.1974	3.1091	2.2062	4.2004	1.1125	4.2655	1.1118	3.4324	2.1981	2.9671	2.2009	3.5885
C5	2.6732	3.1095	1.5781	3.2087		2.6621	1.5760	3.5730	3.1105	3.1091	2.1974	4.2004	2.2062	4.2655	1.1125	3.4324	1.1118	2.9671	2.1981	3.5885	2.2009
C6	3.4900	2.6321	3.3312	1.5760	2.6621		1.5737	4.2100	4.2584	2.6908	3.4162	3.5283	4.3956	2.1875	3.5772	2.2201	2.8675	1.1125	2.2050	1.1130	2.1893
C7	3.4900	3.3312	2.6321	2.6621	1.5760	1.5737		4.2584	4.2100	3.4162	2.6908	4.3956	3.5283	3.5772	2.1875	2.8675	2.2201	2.2050	1.1125	2.1893	1.1130
H8	1.1122	2.2074	2.1908	3.1105	3.5730	4.2100	4.2584		1.7853	3.0852	2.3888	2.3818	2.6102	3.8721	4.3687	2.8974	3.8551	4.6906	4.3476	5.0849	5.3250
H9	1.1122	2.1908	2.2074	3.5730	3.1105	4.2584	4.2100	1.7853		2.3888	3.0852	2.6102	2.3818	4.3687	3.8721	3.8551	2.8974	4.3476	4.6906	5.3250	5.0849
H10	2.2112	1.1116	3.1310	2.1974	3.1091	2.6908	3.4162	3.0852	2.3888		3.8136	1.7836	3.9330	2.6686	4.1736	3.1032	2.6255	2.3937	4.1955	3.6876	4.1440
H11	2.2112	3.1310	1.1116	3.1091	2.1974	3.4162	2.6908	2.3888	3.0852	3.8136		3.9330	1.7836	4.1736	2.6686	2.6255	3.1032	4.1955	2.3937	4.1440	3.6876
H12	2.1894	1.1123	3.5785	2.2062	4.2004	3.5283	4.3956	2.3818	2.6102	1.7836	3.9330		4.3672	2.3641	5.2748	2.7146	4.0641	3.6383	4.8260	4.3162	5.3382
H13	2.1894	3.5785	1.1123	4.2004	2.2062	4.3956	3.5283	2.6102	2.3818	3.9330	1.7836	4.3672		5.2748	2.3641	4.0641	2.7146	4.8260	3.6383	5.3382	4.3162
H14	3.5593	2.1969	4.1995	1.1125	4.2655	2.1875	3.5772	3.8721	4.3687	2.6686	4.1736	2.3641	5.2748		5.3263	1.7885	4.3712	2.5618	3.8736	2.4214	4.3653
H15	3.5593	4.1995	2.1969	4.2655	1.1125	3.5772	2.1875	4.3687	3.8721	4.1736	2.6686	5.2748	2.3641	5.3263		4.3712	1.7885	3.8736	2.5618	4.3653	2.4214
H16	2.7892	2.2244	3.0075	1.1118	3.4324	2.2201	2.8675	2.8974	3.8551	3.1032	2.6255	2.7146	4.0641	1.7885	4.3712		3.9527	3.1209	2.7452	2.6045	3.8908
H17	2.7892	3.0075	2.2244	3.4324	1.1118	2.8675	2.2201	3.8551	2.8974	2.6255	3.1032	4.0641	2.7146	4.3712	1.7885	3.9527		2.7452	3.1209	3.8908	2.6045
H18	3.8192	2.7876	3.8440	2.1981	2.9671	1.1125	2.2050	4.6906	4.3476	2.3937	4.1955	3.6383	4.8260	2.5618	3.8736	3.1209	2.7452		3.1132	1.7890	2.4771
H19	3.8192	3.8440	2.7876	2.9671	2.1981	2.2050	1.1125	4.3476	4.6906	4.1955	2.3937	4.8260	3.6383	3.8736	2.5618	2.7452	3.1209	3.1132		2.4771	1.7890
H20	4.4887	3.5647	4.2689	2.2009	3.5885	1.1130	2.1893	5.0849	5.3250	3.6876	4.1440	4.3162	5.3382	2.4214	4.3653	2.6045	3.8908	1.7890	2.4771		2.5044
H21	4.4887	4.2689	3.5647	3.5885	2.2009	2.1893	1.1130	5.3250	5.0849	4.1440	3.6876	5.3382	4.3162	4.3653	2.4214	3.8908	2.6045	2.4771	1.7890	2.5044

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.698	C1	C2	H10	109.287
C1	C2	H12	107.599	C1	C3	C5	115.698
C1	C3	H11	109.287	C1	C3	H13	107.599
C2	C1	C3	116.372	C2	C1	H8	108.958
C2	C1	H9	107.704	C2	C4	C6	113.126
C2	C4	H14	108.222	C2	C4	H16	110.371
C3	C1	H8	107.704	C3	C1	H9	108.958
C3	C5	C7	113.126	C3	C5	H15	108.222
C3	C5	H17	110.371	C4	C2	H10	108.309
C4	C2	H12	108.938	C4	C6	C7	115.381
C4	C6	H18	108.453	C4	C6	H20	108.635
C5	C3	H11	108.309	C5	C3	H13	108.938
C5	C7	C6	115.381	C5	C7	H19	108.453
C5	C7	H21	108.635	C6	C4	H14	107.651
C6	C4	H16	110.184	C6	C7	H19	109.139
C6	C7	H21	107.919	C7	C5	H15	107.651
C7	C5	H17	110.184	C7	C6	H18	109.139
C7	C6	H20	107.919	H8	C1	H9	106.752
H10	C2	H12	106.647	H11	C3	H13	106.647
H14	C4	H16	107.046	H15	C5	H17	107.046
H18	C6	H20	107.003	H19	C7	H21	107.003

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.129
2	C	-0.129
3	C	-0.129
4	C	-0.129
5	C	-0.129
6	C	-0.127
7	C	-0.127
8	H	0.064
9	H	0.064
10	H	0.064
11	H	0.064
12	H	0.065
13	H	0.065
14	H	0.065
15	H	0.065
16	H	0.065
17	H	0.065
18	H	0.063
19	H	0.063
20	H	0.064
21	H	0.064

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

	x	y	z	Total
	0.000	0.000	-0.009	0.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.964	-0.091	0.000
y	-0.091	-43.204	0.000
z	0.000	0.000	-43.363

Traceless
	x	y	z
x	0.319	-0.091	0.000
y	-0.091	-0.040	0.000
z	0.000	0.000	-0.279

Polar
3z²-r²	-0.559
x²-y²	0.240
xy	-0.091
xz	0.000
yz	0.000

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

	x	y	z
x	5.275	0.221	0.000
y	0.221	6.129	0.000
z	0.000	0.000	6.252

<r²> (average value of r²) Å²

<r²>	235.454
(<r²>)^1/2	15.345

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/STO-3G

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)