CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-273.116937
Energy at 298.15K	-273.134228
HF Energy	-273.116937
Nuclear repulsion energy	329.211452

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	2903	5.61
2	A	3207	2896	27.16
3	A	3198	2888	122.27
4	A	3186	2877	34.68
5	A	3171	2863	8.68
6	A	3164	2856	12.95
7	A	3161	2854	10.99
8	A	1673	1511	0.35
9	A	1658	1497	5.25
10	A	1655	1494	0.00
11	A	1651	1491	0.42
12	A	1548	1397	0.82
13	A	1541	1392	0.35
14	A	1516	1369	0.01
15	A	1445	1304	0.39
16	A	1438	1298	1.40
17	A	1361	1229	0.49
18	A	1350	1219	0.00
19	A	1221	1102	0.00
20	A	1166	1053	0.93
21	A	1098	992	0.09
22	A	1064	961	1.98
23	A	944	852	0.87
24	A	887	801	1.29
25	A	782	706	0.00
26	A	571	515	0.15
27	A	425	384	0.00
28	A	335	303	0.00
29	A	182	164	0.00
30	B	3228	2915	205.19
31	B	3213	2901	102.96
32	B	3205	2894	101.08
33	B	3191	2882	16.88
34	B	3171	2863	20.82
35	B	3170	2862	33.95
36	B	3157	2851	21.72
37	B	1672	1510	19.34
38	B	1652	1492	6.36
39	B	1650	1489	1.54
40	B	1555	1404	1.19
41	B	1536	1387	0.05
42	B	1521	1373	0.06
43	B	1517	1370	0.26
44	B	1439	1299	0.63
45	B	1358	1226	1.08
46	B	1336	1206	1.35
47	B	1239	1118	0.01
48	B	1145	1034	0.78
49	B	1095	989	0.35
50	B	1067	963	3.44
51	B	953	860	0.87
52	B	877	792	2.67
53	B	818	739	1.51
54	B	541	489	0.40
55	B	365	329	0.04
56	B	298	269	0.07
57	B	129	116	0.02

Unscaled Zero Point Vibrational Energy (zpe) 46953.0 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 42393.9 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 HF/6-31G

A	B	C
0.10460	0.09493	0.05710

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

Geometric Data calculated at HF/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.776
C2	0.717	1.096	0.966
C3	-0.717	-1.096	0.966
C4	0.000	1.570	-0.310
C5	0.000	-1.570	-0.310
C6	0.306	0.704	-1.543
C7	-0.306	-0.704	-1.543
H8	-0.732	0.465	2.430
H9	0.732	-0.465	2.430
H10	1.710	0.752	0.689
H11	-1.710	-0.752	0.689
H12	0.874	1.945	1.625
H13	-0.874	-1.945	1.625
H14	0.322	2.584	-0.530
H15	-0.322	-2.584	-0.530
H16	-1.074	1.623	-0.144
H17	1.074	-1.623	-0.144
H18	1.386	0.623	-1.642
H19	-1.386	-0.623	-1.642
H20	-0.042	1.222	-2.433
H21	0.042	-1.222	-2.433

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		1.5401	1.5401	2.6105	2.6105	3.4058	3.4058	1.0870	1.0870	2.1611	2.1611	2.1379	2.1379	3.4779	3.4779	2.7339	2.7339	3.7406	3.7406	4.3824	4.3824
C2	1.5401		2.6202	1.5384	3.0417	2.5724	3.2526	2.1550	2.1409	1.0868	3.0635	1.0864	3.4955	2.1464	4.1065	2.1719	2.9593	2.7340	3.7660	3.4846	4.1692
C3	1.5401	2.6202		3.0417	1.5384	3.2526	2.5724	2.1409	2.1550	3.0635	1.0868	3.4955	1.0864	4.1065	2.1464	2.9593	2.1719	3.7660	2.7340	4.1692	3.4846
C4	2.6105	1.5384	3.0417		3.1400	1.5373	2.6042	3.0441	3.4912	2.1428	3.0521	2.1565	4.1070	1.0865	4.1726	1.0876	3.3732	2.1432	2.9164	2.1513	3.5078
C5	2.6105	3.0417	1.5384	3.1400		2.6042	1.5373	3.4912	3.0441	3.0521	2.1428	4.1070	2.1565	4.1726	1.0865	3.3732	1.0876	2.9164	2.1432	3.5078	2.1513
C6	3.4058	2.5724	3.2526	1.5373	2.6042		1.5342	4.1133	4.1634	2.6375	3.3412	3.4499	4.2948	2.1364	3.4972	2.1688	2.8215	1.0882	2.1521	1.0872	2.1380
C7	3.4058	3.2526	2.5724	2.6042	1.5373	1.5342		4.1634	4.1133	3.3412	2.6375	4.2948	3.4499	3.4972	2.1364	2.8215	2.1688	2.1521	1.0882	2.1380	1.0872
H8	1.0870	2.1550	2.1409	3.0441	3.4912	4.1133	4.1634		1.7354	3.0132	2.3387	2.3278	2.5454	3.7897	4.2696	2.8436	3.7753	4.5934	4.2659	4.9697	5.2054
H9	1.0870	2.1409	2.1550	3.4912	3.0441	4.1634	4.1133	1.7354		2.3387	3.0132	2.5454	2.3278	4.2696	3.7897	3.7753	2.8436	4.2659	4.5934	5.2054	4.9697
H10	2.1611	1.0868	3.0635	2.1428	3.0521	2.6375	3.3412	3.0132	2.3387		3.7364	1.7319	3.8510	2.6020	4.0921	3.0336	2.5968	2.3575	4.1126	3.6107	4.0530
H11	2.1611	3.0635	1.0868	3.0521	2.1428	3.3412	2.6375	2.3387	3.0132	3.7364		3.8510	1.7319	4.0921	2.6020	2.5968	3.0336	4.1126	2.3575	4.0530	3.6107
H12	2.1379	1.0864	3.4955	2.1565	4.1070	3.4499	4.2948	2.3278	2.5454	1.7319	3.8510		4.2653	2.3145	5.1567	2.6510	3.9885	3.5622	4.7310	4.2225	5.2148
H13	2.1379	3.4955	1.0864	4.1070	2.1565	4.2948	3.4499	2.5454	2.3278	3.8510	1.7319	4.2653		5.1567	2.3145	3.9885	2.6510	4.7310	3.5622	5.2148	4.2225
H14	3.4779	2.1464	4.1065	1.0865	4.1726	2.1364	3.4972	3.7897	4.2696	2.6020	4.0921	2.3145	5.1567		5.2086	1.7373	4.2919	2.4938	3.8002	2.3683	4.2651
H15	3.4779	4.1065	2.1464	4.1726	1.0865	3.4972	2.1364	4.2696	3.7897	4.0921	2.6020	5.1567	2.3145	5.2086		4.2919	1.7373	3.8002	2.4938	4.2651	2.3683
H16	2.7339	2.1719	2.9593	1.0876	3.3732	2.1688	2.8215	2.8436	3.7753	3.0336	2.5968	2.6510	3.9885	1.7373	4.2919		3.8927	3.0489	2.7181	2.5420	3.8185
H17	2.7339	2.9593	2.1719	3.3732	1.0876	2.8215	2.1688	3.7753	2.8436	2.5968	3.0336	3.9885	2.6510	4.2919	1.7373	3.8927		2.7181	3.0489	3.8185	2.5420
H18	3.7406	2.7340	3.7660	2.1432	2.9164	1.0882	2.1521	4.5934	4.2659	2.3575	4.1126	3.5622	4.7310	2.4938	3.8002	3.0489	2.7181		3.0394	1.7389	2.4158
H19	3.7406	3.7660	2.7340	2.9164	2.1432	2.1521	1.0882	4.2659	4.5934	4.1126	2.3575	4.7310	3.5622	3.8002	2.4938	2.7181	3.0489	3.0394		2.4158	1.7389
H20	4.3824	3.4846	4.1692	2.1513	3.5078	1.0872	2.1380	4.9697	5.2054	3.6107	4.0530	4.2225	5.2148	2.3683	4.2651	2.5420	3.8185	1.7389	2.4158		2.4463
H21	4.3824	4.1692	3.4846	3.5078	2.1513	2.1380	1.0872	5.2054	4.9697	4.0530	3.6107	5.2148	4.2225	4.2651	2.3683	3.8185	2.5420	2.4158	1.7389	2.4463

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.986	C1	C2	H10	109.500
C1	C2	H12	107.722	C1	C3	C5	115.986
C1	C3	H11	109.500	C1	C3	H13	107.722
C2	C1	C3	116.565	C2	C1	H8	109.007
C2	C1	H9	107.917	C2	C4	C6	113.511
C2	C4	H14	108.482	C2	C4	H16	110.416
C3	C1	H8	107.917	C3	C1	H9	109.007
C3	C5	C7	113.511	C3	C5	H15	108.482
C3	C5	H17	110.416	C4	C2	H10	108.193
C4	C2	H12	109.278	C4	C6	C7	115.961
C4	C6	H18	108.212	C4	C6	H20	108.898
C5	C3	H11	108.193	C5	C3	H13	109.278
C5	C7	C6	115.961	C5	C7	H19	108.212
C5	C7	H21	108.898	C6	C4	H14	107.779
C6	C4	H16	110.250	C6	C7	H19	109.117
C6	C7	H21	108.080	C7	C5	H15	107.779
C7	C5	H17	110.250	C7	C6	H18	109.117
C7	C6	H20	108.080	H8	C1	H9	105.927
H10	C2	H12	105.680	H11	C3	H13	105.680
H14	C4	H16	106.080	H15	C5	H17	106.080
H18	C6	H20	106.140	H19	C7	H21	106.140

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.293
2	C	-0.303
3	C	-0.303
4	C	-0.305
5	C	-0.305
6	C	-0.292
7	C	-0.292
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.153
13	H	0.153
14	H	0.153
15	H	0.153
16	H	0.148
17	H	0.148
18	H	0.145
19	H	0.145
20	H	0.150
21	H	0.150

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	-47.236	-0.111	0.000
y	-0.111	-47.320	0.000
z	0.000	0.000	-47.670

Traceless
	x	y	z
x	0.259	-0.111	0.000
y	-0.111	0.133	0.000
z	0.000	0.000	-0.392

Polar
3z²-r²	-0.783
x²-y²	0.084
xy	-0.111
xz	0.000
yz	0.000

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

	x	y	z
x	9.293	0.301	0.000
y	0.301	10.410	0.000
z	0.000	0.000	10.638

<r²> (average value of r²) Å²

<r²>	228.886
(<r²>)^1/2	15.129

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)