CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-273.696954
Energy at 298.15K	-273.713727
HF Energy	-273.696954
Nuclear repulsion energy	327.501729

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 B3LYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3077	2969	1.08
2	A	3074	2966	20.88
3	A	3060	2952	70.88
4	A	3048	2941	22.59
5	A	3037	2931	6.86
6	A	3030	2924	0.16
7	A	3028	2922	18.56
8	A	1568	1513	0.44
9	A	1552	1498	4.96
10	A	1548	1494	0.79
11	A	1545	1491	0.92
12	A	1428	1378	0.82
13	A	1418	1368	0.01
14	A	1396	1347	0.03
15	A	1352	1305	0.16
16	A	1346	1299	0.78
17	A	1266	1221	0.07
18	A	1256	1212	0.08
19	A	1117	1078	0.06
20	A	1081	1043	1.56
21	A	1011	975	0.15
22	A	976	942	2.14
23	A	868	838	1.19
24	A	822	793	1.44
25	A	727	702	0.01
26	A	523	505	0.36
27	A	404	390	0.00
28	A	305	294	0.01
29	A	167	161	0.02
30	B	3092	2984	124.39
31	B	3078	2970	51.68
32	B	3068	2961	59.90
33	B	3057	2950	15.89
34	B	3036	2930	23.40
35	B	3036	2929	20.31
36	B	3024	2918	13.70
37	B	1569	1514	23.51
38	B	1545	1491	6.70
39	B	1543	1489	2.94
40	B	1436	1386	1.00
41	B	1418	1368	0.02
42	B	1397	1348	0.11
43	B	1392	1343	0.30
44	B	1349	1302	0.55
45	B	1262	1218	0.79
46	B	1238	1194	0.82
47	B	1130	1090	0.04
48	B	1065	1028	1.18
49	B	1009	973	0.48
50	B	975	941	2.72
51	B	880	849	1.31
52	B	811	782	3.53
53	B	755	728	2.34
54	B	498	480	0.73
55	B	335	324	0.11
56	B	277	267	0.23
57	B	109	105	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44206.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 42654.9 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 B3LYP/3-21G

A	B	C
0.10410	0.09373	0.05690

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.790
C2	0.742	1.083	0.964
C3	-0.742	-1.083	0.964
C4	0.000	1.571	-0.307
C5	0.000	-1.571	-0.307
C6	0.315	0.705	-1.551
C7	-0.315	-0.705	-1.551
H8	-0.732	0.490	2.445
H9	0.732	-0.490	2.445
H10	1.724	0.701	0.659
H11	-1.724	-0.701	0.659
H12	0.934	1.937	1.627
H13	-0.934	-1.937	1.627
H14	0.318	2.599	-0.524
H15	-0.318	-2.599	-0.524
H16	-1.083	1.603	-0.131
H17	1.083	-1.603	-0.131
H18	1.407	0.610	-1.633
H19	-1.407	-0.610	-1.633
H20	-0.027	1.233	-2.452
H21	0.027	-1.233	-2.452

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		1.5505	1.5505	2.6199	2.6199	3.4287	3.4287	1.0981	1.0981	2.1780	2.1780	2.1568	2.1568	3.4941	3.4941	2.7258	2.7258	3.7500	3.7500	4.4169	4.4169
C2	1.5505		2.6253	1.5507	3.0349	2.5793	3.2619	2.1721	2.1600	1.0979	3.0589	1.0978	3.5169	2.1663	4.1107	2.1910	2.9204	2.7222	3.7718	3.5048	4.1885
C3	1.5505	2.6253		3.0349	1.5507	3.2619	2.5793	2.1600	2.1721	3.0589	1.0979	3.5169	1.0978	4.1107	2.1663	2.9204	2.1910	3.7718	2.7222	4.1885	3.5048
C4	2.6199	1.5507	3.0349		3.1421	1.5484	2.6128	3.0463	3.5152	2.1595	3.0110	2.1782	4.1133	1.0980	4.1882	1.0980	3.3582	2.1590	2.9143	2.1714	3.5303
C5	2.6199	3.0349	1.5507	3.1421		2.6128	1.5484	3.5152	3.0463	3.0110	2.1595	4.1133	2.1782	4.1882	1.0980	3.3582	1.0980	2.9143	2.1590	3.5303	2.1714
C6	3.4287	2.5793	3.2619	1.5484	2.6128		1.5439	4.1368	4.1917	2.6209	3.3191	3.4640	4.3171	2.1553	3.5177	2.1859	2.8164	1.0992	2.1678	1.0987	2.1560
C7	3.4287	3.2619	2.5793	2.6128	1.5484	1.5439		4.1917	4.1368	3.3191	2.6209	4.3171	3.4640	3.5177	2.1553	2.8164	2.1859	2.1678	1.0992	2.1560	1.0987
H8	1.0981	2.1721	2.1600	3.0463	3.5152	4.1368	4.1917		1.7618	3.0450	2.3649	2.3543	2.5692	3.7906	4.3043	2.8280	3.7828	4.6064	4.2769	5.0029	5.2463
H9	1.0981	2.1600	2.1721	3.5152	3.0463	4.1917	4.1368	1.7618		2.3649	3.0450	2.5692	2.3543	4.3043	3.7906	3.7828	2.8280	4.2769	4.6064	5.2463	5.0029
H10	2.1780	1.0979	3.0589	2.1595	3.0110	2.6209	3.3191	3.0450	2.3649		3.7226	1.7582	3.8681	2.6420	4.0571	3.0529	2.5178	2.3148	4.0953	3.6091	4.0364
H11	2.1780	3.0589	1.0979	3.0110	2.1595	3.3191	2.6209	2.3649	3.0450	3.7226		3.8681	1.7582	4.0571	2.6420	2.5178	3.0529	4.0953	2.3148	4.0364	3.6091
H12	2.1568	1.0978	3.5169	2.1782	4.1133	3.4640	4.3171	2.3543	2.5692	1.7582	3.8681		4.3013	2.3325	5.1742	2.6962	3.9549	3.5507	4.7528	4.2487	5.2444
H13	2.1568	3.5169	1.0978	4.1133	2.1782	4.3171	3.4640	2.5692	2.3543	3.8681	1.7582	4.3013		5.1742	2.3325	3.9549	2.6962	4.7528	3.5507	5.2444	4.2487
H14	3.4941	2.1663	4.1107	1.0980	4.1882	2.1553	3.5177	3.7906	4.3043	2.6420	4.0571	2.3325	5.1742		5.2376	1.7641	4.2892	2.5246	3.8085	2.3883	4.2998
H15	3.4941	4.1107	2.1663	4.1882	1.0980	3.5177	2.1553	4.3043	3.7906	4.0571	2.6420	5.1742	2.3325	5.2376		4.2892	1.7641	3.8085	2.5246	4.2998	2.3883
H16	2.7258	2.1910	2.9204	1.0980	3.3582	2.1859	2.8164	2.8280	3.7828	3.0529	2.5178	2.6962	3.9549	1.7641	4.2892		3.8689	3.0729	2.6935	2.5765	3.8289
H17	2.7258	2.9204	2.1910	3.3582	1.0980	2.8164	2.1859	3.7828	2.8280	2.5178	3.0529	3.9549	2.6962	4.2892	1.7641	3.8689		2.6935	3.0729	3.8289	2.5765
H18	3.7500	2.7222	3.7718	2.1590	2.9143	1.0992	2.1678	4.6064	4.2769	2.3148	4.0953	3.5507	4.7528	2.5246	3.8085	3.0729	2.6935		3.0668	1.7653	2.4433
H19	3.7500	3.7718	2.7222	2.9143	2.1590	2.1678	1.0992	4.2769	4.6064	4.0953	2.3148	4.7528	3.5507	3.8085	2.5246	2.6935	3.0729	3.0668		2.4433	1.7653
H20	4.4169	3.5048	4.1885	2.1714	3.5303	1.0987	2.1560	5.0029	5.2463	3.6091	4.0364	4.2487	5.2444	2.3883	4.2998	2.5765	3.8289	1.7653	2.4433		2.4664
H21	4.4169	4.1885	3.5048	3.5303	2.1714	2.1560	1.0987	5.2463	5.0029	4.0364	3.6091	5.2444	4.2487	4.2998	2.3883	3.8289	2.5765	2.4433	1.7653	2.4664

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.297	C1	C2	H10	109.464
C1	C2	H12	107.836	C1	C3	C5	115.297
C1	C3	H11	109.464	C1	C3	H13	107.836
C2	C1	C3	115.689	C2	C1	H8	108.989
C2	C1	H9	108.066	C2	C4	C6	112.664
C2	C4	H14	108.537	C2	C4	H16	110.458
C3	C1	H8	108.066	C3	C1	H9	108.989
C3	C5	C7	112.664	C3	C5	H15	108.537
C3	C5	H17	110.458	C4	C2	H10	108.022
C4	C2	H12	109.467	C4	C6	C7	115.330
C4	C6	H18	108.062	C4	C6	H20	109.049
C5	C3	H11	108.022	C5	C3	H13	109.467
C5	C7	C6	115.330	C5	C7	H19	108.062
C5	C7	H21	109.049	C6	C4	H14	107.846
C6	C4	H16	110.221	C6	C7	H19	109.048
C6	C7	H21	108.168	C7	C5	H15	107.846
C7	C5	H17	110.221	C7	C6	H18	109.048
C7	C6	H20	108.168	H8	C1	H9	106.686
H10	C2	H12	106.401	H11	C3	H13	106.401
H14	C4	H16	106.898	H15	C5	H17	106.898
H18	C6	H20	106.869	H19	C7	H21	106.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.363
2	C	-0.368
3	C	-0.368
4	C	-0.373
5	C	-0.373
6	C	-0.358
7	C	-0.358
8	H	0.183
9	H	0.183
10	H	0.184
11	H	0.184
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185
16	H	0.182
17	H	0.182
18	H	0.180
19	H	0.180
20	H	0.182
21	H	0.182

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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.415	-0.090	0.000
y	-0.090	-46.478	0.000
z	0.000	0.000	-46.783

Traceless
	x	y	z
x	0.215	-0.090	0.000
y	-0.090	0.121	0.000
z	0.000	0.000	-0.337

Polar
3z²-r²	-0.673
x²-y²	0.062
xy	-0.090
xz	0.000
yz	0.000

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

	x	y	z
x	9.067	0.356	0.000
y	0.356	10.371	0.000
z	0.000	0.000	10.646

<r²> (average value of r²) Å²

<r²>	229.629
(<r²>)^1/2	15.154

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/3-21G

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)