CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-47.923043
Energy at 298.15K	-47.939768
HF Energy	-47.923043
Nuclear repulsion energy	182.252467

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3022	2945	6.10
2	A	3015	2938	31.83
3	A	3004	2928	134.05
4	A	2983	2907	39.56
5	A	2968	2892	15.66
6	A	2960	2884	14.39
7	A	2958	2883	19.11
8	A	1534	1495	0.53
9	A	1517	1479	7.18
10	A	1515	1476	0.02
11	A	1511	1472	1.35
12	A	1396	1360	1.39
13	A	1391	1356	1.33
14	A	1373	1338	0.24
15	A	1311	1277	0.04
16	A	1304	1271	1.55
17	A	1232	1201	0.59
18	A	1217	1186	0.01
19	A	1131	1102	0.02
20	A	1054	1028	0.65
21	A	1018	992	0.04
22	A	961	937	1.95
23	A	854	832	0.83
24	A	821	800	2.16
25	A	723	704	0.00
26	A	518	505	0.22
27	A	386	376	0.00
28	A	303	296	0.00
29	A	170	166	0.00
30	B	3036	2959	233.95
31	B	3021	2944	111.40
32	B	3012	2935	119.28
33	B	2998	2922	18.25
34	B	2968	2892	39.15
35	B	2966	2890	49.44
36	B	2953	2878	31.14
37	B	1532	1493	18.90
38	B	1514	1476	9.48
39	B	1509	1470	1.48
40	B	1401	1365	2.64
41	B	1383	1348	0.04
42	B	1374	1339	0.28
43	B	1366	1331	0.28
44	B	1306	1272	1.01
45	B	1225	1194	0.84
46	B	1208	1177	1.45
47	B	1147	1118	0.20
48	B	1035	1009	0.69
49	B	1014	988	0.48
50	B	966	941	3.18
51	B	865	843	0.52
52	B	808	788	3.97
53	B	741	722	1.58
54	B	487	474	0.33
55	B	331	323	0.05
56	B	269	262	0.08
57	B	109	106	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43345.3 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 42240.0 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/CEP-121G

A	B	C
0.10163	0.09248	0.05550

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.800
C2	0.722	1.116	0.980
C3	-0.722	-1.116	0.980
C4	0.000	1.594	-0.316
C5	0.000	-1.594	-0.316
C6	0.310	0.713	-1.563
C7	-0.310	-0.713	-1.563
H8	-0.745	0.467	2.463
H9	0.745	-0.467	2.463
H10	1.730	0.771	0.699
H11	-1.730	-0.771	0.699
H12	0.877	1.976	1.649
H13	-0.877	-1.976	1.649
H14	0.328	2.621	-0.540
H15	-0.328	-2.621	-0.540
H16	-1.089	1.650	-0.151
H17	1.089	-1.650	-0.151
H18	1.406	0.629	-1.659
H19	-1.406	-0.629	-1.659
H20	-0.038	1.237	-2.467
H21	0.038	-1.237	-2.467

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		1.5614	1.5614	2.6491	2.6491	3.4510	3.4510	1.1019	1.1019	2.1904	2.1904	2.1674	2.1674	3.5287	3.5287	2.7776	2.7776	3.7860	3.7860	4.4431	4.4431
C2	1.5614		2.6579	1.5587	3.0894	2.6071	3.2974	2.1849	2.1696	1.1019	3.1061	1.1012	3.5448	2.1749	4.1686	2.2007	3.0108	2.7691	3.8125	3.5322	4.2296
C3	1.5614	2.6579		3.0894	1.5587	3.2974	2.6071	2.1696	2.1849	3.1061	1.1019	3.5448	1.1012	4.1686	2.1749	3.0108	2.2007	3.8125	2.7691	4.2296	3.5322
C4	2.6491	1.5587	3.0894		3.1878	1.5575	2.6401	3.0906	3.5398	2.1680	3.1007	2.1859	4.1689	1.1013	4.2336	1.1027	3.4257	2.1701	2.9532	2.1809	3.5559
C5	2.6491	3.0894	1.5587	3.1878		2.6401	1.5575	3.5398	3.0906	3.1007	2.1680	4.1689	2.1859	4.2336	1.1013	3.4257	1.1027	2.9532	2.1701	3.5559	2.1809
C6	3.4510	2.6071	3.2974	1.5575	2.6401		1.5545	4.1693	4.2180	2.6710	3.3876	3.4978	4.3539	2.1651	3.5451	2.1968	2.8603	1.1035	2.1805	1.1021	2.1669
C7	3.4510	3.2974	2.6071	2.6401	1.5575	1.5545		4.2180	4.1693	3.3876	2.6710	4.3539	3.4978	3.5451	2.1651	2.8603	2.1968	2.1805	1.1035	2.1669	1.1021
H8	1.1019	2.1849	2.1696	3.0906	3.5398	4.1693	4.2180		1.7592	3.0547	2.3696	2.3604	2.5790	3.8487	4.3279	2.8904	3.8319	4.6526	4.3164	5.0406	5.2756
H9	1.1019	2.1696	2.1849	3.5398	3.0906	4.2180	4.1693	1.7592		2.3696	3.0547	2.5790	2.3604	4.3279	3.8487	3.8319	2.8904	4.3164	4.6526	5.2756	5.0406
H10	2.1904	1.1019	3.1061	2.1680	3.1007	2.6710	3.3876	3.0547	2.3696		3.7874	1.7564	3.9043	2.6310	4.1563	3.0725	2.6446	2.3840	4.1655	3.6563	4.1135
H11	2.1904	3.1061	1.1019	3.1007	2.1680	3.3876	2.6710	2.3696	3.0547	3.7874		3.9043	1.7564	4.1563	2.6310	2.6446	3.0725	4.1655	2.3840	4.1135	3.6563
H12	2.1674	1.1012	3.5448	2.1859	4.1689	3.4978	4.3539	2.3604	2.5790	1.7564	3.9043		4.3243	2.3471	5.2328	2.6855	4.0545	3.6109	4.7899	4.2815	5.2896
H13	2.1674	3.5448	1.1012	4.1689	2.1859	4.3539	3.4978	2.5790	2.3604	3.9043	1.7564	4.3243		5.2328	2.3471	4.0545	2.6855	4.7899	3.6109	5.2896	4.2815
H14	3.5287	2.1749	4.1686	1.1013	4.2336	2.1651	3.5451	3.8487	4.3279	2.6310	4.1563	2.3471	5.2328		5.2831	1.7614	4.3556	2.5259	3.8503	2.4010	4.3227
H15	3.5287	4.1686	2.1749	4.2336	1.1013	3.5451	2.1651	4.3279	3.8487	4.1563	2.6310	5.2328	2.3471	5.2831		4.3556	1.7614	3.8503	2.5259	4.3227	2.4010
H16	2.7776	2.2007	3.0108	1.1027	3.4257	2.1968	2.8603	2.8904	3.8319	3.0725	2.6446	2.6855	4.0545	1.7614	4.3556		3.9538	3.0884	2.7510	2.5767	3.8691
H17	2.7776	3.0108	2.2007	3.4257	1.1027	2.8603	2.1968	3.8319	2.8904	2.6446	3.0725	4.0545	2.6855	4.3556	1.7614	3.9538		2.7510	3.0884	3.8691	2.5767
H18	3.7860	2.7691	3.8125	2.1701	2.9532	1.1035	2.1805	4.6526	4.3164	2.3840	4.1655	3.6109	4.7899	2.5259	3.8503	3.0884	2.7510		3.0808	1.7630	2.4515
H19	3.7860	3.8125	2.7691	2.9532	2.1701	2.1805	1.1035	4.3164	4.6526	4.1655	2.3840	4.7899	3.6109	3.8503	2.5259	2.7510	3.0884	3.0808		2.4515	1.7630
H20	4.4431	3.5322	4.2296	2.1809	3.5559	1.1021	2.1669	5.0406	5.2756	3.6563	4.1135	4.2815	5.2896	2.4010	4.3227	2.5767	3.8691	1.7630	2.4515		2.4756
H21	4.4431	4.2296	3.5322	3.5559	2.1809	2.1669	1.1021	5.2756	5.0406	4.1135	3.6563	5.2896	4.2815	4.3227	2.4010	3.8691	2.5767	2.4515	1.7630	2.4756

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.217	C1	C2	H10	109.441
C1	C2	H12	107.722	C1	C3	C5	116.217
C1	C3	H11	109.441	C1	C3	H13	107.722
C2	C1	C3	116.663	C2	C1	H8	109.019
C2	C1	H9	107.853	C2	C4	C6	113.572
C2	C4	H14	108.472	C2	C4	H16	110.393
C3	C1	H8	107.853	C3	C1	H9	109.019
C3	C5	C7	113.572	C3	C5	H15	108.472
C3	C5	H17	110.393	C4	C2	H10	107.911
C4	C2	H12	109.328	C4	C6	C7	116.074
C4	C6	H18	108.066	C4	C6	H20	108.973
C5	C3	H11	107.911	C5	C3	H13	109.328
C5	C7	C6	116.074	C5	C7	H19	108.066
C5	C7	H21	108.973	C6	C4	H14	107.805
C6	C4	H16	110.173	C6	C7	H19	109.059
C6	C7	H21	108.098	C7	C5	H15	107.805
C7	C5	H17	110.173	C7	C6	H18	109.059
C7	C6	H20	108.098	H8	C1	H9	105.925
H10	C2	H12	105.730	H11	C3	H13	105.730
H14	C4	H16	106.104	H15	C5	H17	106.104
H18	C6	H20	106.129	H19	C7	H21	106.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	C	-0.233
3	C	-0.233
4	C	-0.212
5	C	-0.212
6	C	-0.268
7	C	-0.268
8	H	0.126
9	H	0.126
10	H	0.118
11	H	0.118
12	H	0.128
13	H	0.128
14	H	0.126
15	H	0.126
16	H	0.116
17	H	0.116
18	H	0.118
19	H	0.118
20	H	0.126
21	H	0.126

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.115	-0.171	0.000
y	-0.171	-47.242	0.000
z	0.000	0.000	-47.630

Traceless
	x	y	z
x	0.320	-0.171	0.000
y	-0.171	0.131	0.000
z	0.000	0.000	-0.452

Polar
3z²-r²	-0.903
x²-y²	0.126
xy	-0.171
xz	0.000
yz	0.000

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

	x	y	z
x	10.749	0.380	0.000
y	0.380	12.088	0.000
z	0.000	0.000	12.445

<r²> (average value of r²) Å²

<r²>	194.334
(<r²>)^1/2	13.940

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/CEP-121G

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 C7H14 (cycloheptane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)