CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-275.094404
Energy at 298.15K	-275.110906
HF Energy	-275.094404
Nuclear repulsion energy	326.107350

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2971	2962	7.65
2	A	2961	2952	52.85
3	A	2956	2947	85.88
4	A	2942	2933	16.23
5	A	2933	2924	1.34
6	A	2931	2922	8.65
7	A	2920	2911	8.75
8	A	1474	1470	0.28
9	A	1459	1455	4.41
10	A	1456	1452	0.11
11	A	1452	1447	0.51
12	A	1359	1355	2.79
13	A	1352	1348	1.31
14	A	1336	1332	0.31
15	A	1281	1277	0.01
16	A	1276	1272	1.56
17	A	1201	1197	0.77
18	A	1185	1182	0.00
19	A	1076	1073	0.01
20	A	1027	1024	0.25
21	A	975	972	0.04
22	A	929	926	1.35
23	A	831	829	0.56
24	A	793	790	1.53
25	A	703	701	0.01
26	A	509	507	0.15
27	A	380	379	0.00
28	A	302	301	0.00
29	A	167	167	0.00
30	B	2978	2969	149.61
31	B	2967	2958	139.87
32	B	2961	2952	57.40
33	B	2950	2942	8.85
34	B	2935	2926	25.51
35	B	2926	2917	12.47
36	B	2923	2915	21.15
37	B	1471	1466	14.19
38	B	1455	1451	6.09
39	B	1451	1446	0.72
40	B	1363	1359	4.13
41	B	1342	1338	0.03
42	B	1337	1333	0.44
43	B	1327	1323	0.23
44	B	1276	1272	1.00
45	B	1194	1191	0.65
46	B	1175	1171	1.20
47	B	1089	1086	0.03
48	B	1008	1005	0.55
49	B	971	968	0.31
50	B	934	931	2.44
51	B	842	839	0.46
52	B	784	781	2.83
53	B	719	717	1.14
54	B	475	474	0.36
55	B	325	324	0.03
56	B	267	266	0.06
57	B	97	97	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42337.8 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 42210.8 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 BLYP/cc-pVTZ

A	B	C
0.10207	0.09371	0.05585

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.785
C2	0.702	1.124	0.978
C3	-0.702	-1.124	0.978
C4	0.000	1.592	-0.319
C5	0.000	-1.592	-0.319
C6	0.306	0.708	-1.551
C7	-0.306	-0.708	-1.551
H8	-0.750	0.453	2.450
H9	0.750	-0.453	2.450
H10	1.720	0.802	0.712
H11	-1.720	-0.802	0.712
H12	0.833	1.984	1.650
H13	-0.833	-1.984	1.650
H14	0.339	2.613	-0.547
H15	-0.339	-2.613	-0.547
H16	-1.088	1.665	-0.164
H17	1.088	-1.665	-0.164
H18	1.401	0.626	-1.647
H19	-1.401	-0.626	-1.647
H20	-0.038	1.228	-2.457
H21	0.038	-1.228	-2.457

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		1.5516	1.5516	2.6391	2.6391	3.4242	3.4242	1.0998	1.0998	2.1801	2.1801	2.1561	2.1561	3.5187	3.5187	2.7845	2.7845	3.7598	3.7598	4.4170	4.4170
C2	1.5516		2.6500	1.5477	3.0908	2.5932	3.2815	2.1740	2.1574	1.1003	3.1054	1.0991	3.5307	2.1620	4.1680	2.1907	3.0379	2.7618	3.7915	3.5156	4.2161
C3	1.5516	2.6500		3.0908	1.5477	3.2815	2.5932	2.1574	2.1740	3.1054	1.1003	3.5307	1.0991	4.1680	2.1620	3.0379	2.1907	3.7915	2.7618	4.2161	3.5156
C4	2.6391	1.5477	3.0908		3.1844	1.5465	2.6272	3.0875	3.5234	2.1554	3.1228	2.1738	4.1665	1.0994	4.2249	1.1012	3.4373	2.1583	2.9405	2.1690	3.5394
C5	2.6391	3.0908	1.5477	3.1844		2.6272	1.5465	3.5234	3.0875	3.1228	2.1554	4.1665	2.1738	4.2249	1.0994	3.4373	1.1012	2.9405	2.1583	3.5394	2.1690
C6	3.4242	2.5932	3.2815	1.5465	2.6272		1.5431	4.1461	4.1897	2.6695	3.3918	3.4855	4.3347	2.1534	3.5291	2.1868	2.8576	1.1018	2.1688	1.1001	2.1549
C7	3.4242	3.2815	2.5932	2.6272	1.5465	1.5431		4.1897	4.1461	3.3918	2.6695	4.3347	3.4855	3.5291	2.1534	2.8576	2.1868	2.1688	1.1018	2.1549	1.1001
H8	1.0998	2.1740	2.1574	3.0875	3.5234	4.1461	4.1897		1.7521	3.0405	2.3528	2.3438	2.5659	3.8518	4.3067	2.9011	3.8332	4.6309	4.2867	5.0193	5.2469
H9	1.0998	2.1574	2.1740	3.5234	3.0875	4.1897	4.1461	1.7521		2.3528	3.0405	2.5659	2.3438	4.3067	3.8518	3.8332	2.9011	4.2867	4.6309	5.2469	5.0193
H10	2.1801	1.1003	3.1054	2.1554	3.1228	2.6695	3.3918	3.0405	2.3528		3.7950	1.7501	3.8933	2.6019	4.1813	3.0649	2.6925	2.3868	4.1643	3.6487	4.1223
H11	2.1801	3.1054	1.1003	3.1228	2.1554	3.3918	2.6695	2.3528	3.0405	3.7950		3.8933	1.7501	4.1813	2.6019	2.6925	3.0649	4.1643	2.3868	4.1223	3.6487
H12	2.1561	1.0991	3.5307	2.1738	4.1665	3.4855	4.3347	2.3438	2.5659	1.7501	3.8933		4.3036	2.3377	5.2278	2.6610	4.0824	3.6103	4.7616	4.2658	5.2743
H13	2.1561	3.5307	1.0991	4.1665	2.1738	4.3347	3.4855	2.5659	2.3438	3.8933	1.7501	4.3036		5.2278	2.3377	4.0824	2.6610	4.7616	3.6103	5.2743	4.2658
H14	3.5187	2.1620	4.1680	1.0994	4.2249	2.1534	3.5291	3.8518	4.3067	2.6019	4.1813	2.3377	5.2278		5.2697	1.7556	4.3595	2.5069	3.8380	2.3894	4.3006
H15	3.5187	4.1680	2.1620	4.2249	1.0994	3.5291	2.1534	4.3067	3.8518	4.1813	2.6019	5.2278	2.3377	5.2697		4.3595	1.7556	3.8380	2.5069	4.3006	2.3894
H16	2.7845	2.1907	3.0379	1.1012	3.4373	2.1868	2.8576	2.9011	3.8332	3.0649	2.6925	2.6610	4.0824	1.7556	4.3595		3.9772	3.0776	2.7471	2.5600	3.8596
H17	2.7845	3.0379	2.1907	3.4373	1.1012	2.8576	2.1868	3.8332	2.9011	2.6925	3.0649	4.0824	2.6610	4.3595	1.7556	3.9772		2.7471	3.0776	3.8596	2.5600
H18	3.7598	2.7618	3.7915	2.1583	2.9405	1.1018	2.1688	4.6309	4.2867	2.3868	4.1643	3.6103	4.7616	2.5069	3.8380	3.0776	2.7471		3.0687	1.7572	2.4400
H19	3.7598	3.7915	2.7618	2.9405	2.1583	2.1688	1.1018	4.2867	4.6309	4.1643	2.3868	4.7616	3.6103	3.8380	2.5069	2.7471	3.0776	3.0687		2.4400	1.7572
H20	4.4170	3.5156	4.2161	2.1690	3.5394	1.1001	2.1549	5.0193	5.2469	3.6487	4.1223	4.2658	5.2743	2.3894	4.3006	2.5600	3.8596	1.7572	2.4400		2.4577
H21	4.4170	4.2161	3.5156	3.5394	2.1690	2.1549	1.1001	5.2469	5.0193	4.1223	3.6487	5.2743	4.2658	4.3006	2.3894	3.8596	2.5600	2.4400	1.7572	2.4577

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.755	C1	C2	H10	109.416
C1	C2	H12	107.633	C1	C3	C5	116.755
C1	C3	H11	109.416	C1	C3	H13	107.633
C2	C1	C3	117.298	C2	C1	H8	108.972
C2	C1	H9	107.699	C2	C4	C6	113.876
C2	C4	H14	108.328	C2	C4	H16	110.453
C3	C1	H8	107.699	C3	C1	H9	108.972
C3	C5	C7	113.876	C3	C5	H15	108.328
C3	C5	H17	110.453	C4	C2	H10	107.771
C4	C2	H12	109.251	C4	C6	C7	116.492
C4	C6	H18	107.987	C4	C6	H20	108.903
C5	C3	H11	107.771	C5	C3	H13	109.251
C5	C7	C6	116.492	C5	C7	H19	107.987
C5	C7	H21	108.903	C6	C4	H14	107.749
C6	C4	H16	110.229	C6	C7	H19	109.023
C6	C7	H21	108.052	C7	C5	H15	107.749
C7	C5	H17	110.229	C7	C6	H18	109.023
C7	C6	H20	108.052	H8	C1	H9	105.601
H10	C2	H12	105.446	H11	C3	H13	105.446
H14	C4	H16	105.834	H15	C5	H17	105.834
H18	C6	H20	105.883	H19	C7	H21	105.883

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.154
2	C	-0.129
3	C	-0.129
4	C	-0.129
5	C	-0.129
6	C	-0.134
7	C	-0.134
8	H	0.070
9	H	0.070
10	H	0.061
11	H	0.061
12	H	0.074
13	H	0.074
14	H	0.075
15	H	0.075
16	H	0.057
17	H	0.057
18	H	0.061
19	H	0.061
20	H	0.072
21	H	0.072

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	-0.014	0.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.572	-0.182	0.000
y	-0.182	-47.706	0.000
z	0.000	0.000	-48.143

Traceless
	x	y	z
x	0.353	-0.182	0.000
y	-0.182	0.152	0.000
z	0.000	0.000	-0.505

Polar
3z²-r²	-1.009
x²-y²	0.134
xy	-0.182
xz	0.000
yz	0.000

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

	x	y	z
x	11.180	0.478	0.000
y	0.478	12.873	0.000
z	0.000	0.000	13.301

<r²> (average value of r²) Å²

<r²>	233.319
(<r²>)^1/2	15.275

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)