CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-275.050953
Energy at 298.15K	-275.067711
HF Energy	-275.050953
Nuclear repulsion energy	329.743147

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3106	2952	4.02
2	A	3097	2943	15.66
3	A	3094	2940	70.33
4	A	3061	2909	19.42
5	A	3053	2902	13.24
6	A	3052	2900	17.17
7	A	3047	2896	1.04
8	A	1524	1449	0.26
9	A	1508	1433	4.83
10	A	1496	1422	0.08
11	A	1495	1420	0.15
12	A	1412	1342	0.03
13	A	1406	1337	1.15
14	A	1383	1314	2.29
15	A	1320	1255	0.03
16	A	1309	1244	1.43
17	A	1236	1175	0.49
18	A	1226	1165	0.16
19	A	1140	1083	0.08
20	A	1055	1003	0.39
21	A	1039	988	0.00
22	A	970	922	1.55
23	A	862	819	0.00
24	A	849	807	1.44
25	A	754	717	0.03
26	A	512	487	0.25
27	A	405	385	0.01
28	A	309	293	0.00
29	A	175	167	0.01
30	B	3112	2958	103.77
31	B	3104	2950	60.18
32	B	3100	2946	67.47
33	B	3089	2936	6.89
34	B	3055	2904	55.45
35	B	3051	2899	11.46
36	B	3045	2894	22.80
37	B	1517	1441	18.16
38	B	1500	1425	6.53
39	B	1493	1419	0.81
40	B	1405	1336	1.25
41	B	1397	1328	0.22
42	B	1390	1321	1.80
43	B	1354	1287	0.15
44	B	1312	1247	1.38
45	B	1236	1175	0.47
46	B	1208	1148	1.22
47	B	1154	1096	0.34
48	B	1039	987	0.25
49	B	1028	977	0.61
50	B	971	923	1.71
51	B	874	830	0.24
52	B	823	782	2.22
53	B	732	695	1.31
54	B	495	470	0.10
55	B	333	317	0.03
56	B	273	260	0.10
57	B	124	118	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44052.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 41867.3 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 M06-2X/6-31G**

A	B	C
0.10572	0.09508	0.05772

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.775
C2	0.730	1.075	0.958
C3	-0.730	-1.075	0.958
C4	0.000	1.558	-0.304
C5	0.000	-1.558	-0.304
C6	0.302	0.703	-1.539
C7	-0.302	-0.703	-1.539
H8	-0.731	0.482	2.435
H9	0.731	-0.482	2.435
H10	1.715	0.697	0.653
H11	-1.715	-0.697	0.653
H12	0.932	1.925	1.619
H13	-0.932	-1.925	1.619
H14	0.311	2.586	-0.520
H15	-0.311	-2.586	-0.520
H16	-1.084	1.599	-0.126
H17	1.084	-1.599	-0.126
H18	1.393	0.623	-1.638
H19	-1.393	-0.623	-1.638
H20	-0.047	1.227	-2.437
H21	0.047	-1.227	-2.437

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		1.5349	1.5349	2.5976	2.5976	3.4012	3.4012	1.0965	1.0965	2.1642	2.1642	2.1445	2.1445	3.4716	3.4716	2.7097	2.7097	3.7382	3.7382	4.3867	4.3867
C2	1.5349		2.5992	1.5356	3.0099	2.5611	3.2345	2.1603	2.1462	1.0977	3.0350	1.0954	3.4928	2.1550	4.0834	2.1768	2.9068	2.7169	3.7591	3.4859	4.1580
C3	1.5349	2.5992		3.0099	1.5356	3.2345	2.5611	2.1462	2.1603	3.0350	1.0977	3.4928	1.0954	4.0834	2.1550	2.9068	2.1768	3.7591	2.7169	4.1580	3.4859
C4	2.5976	1.5356	3.0099		3.1169	1.5334	2.5944	3.0317	3.4923	2.1441	2.9907	2.1673	4.0864	1.0955	4.1619	1.0988	3.3427	2.1438	2.9123	2.1593	3.5087
C5	2.5976	3.0099	1.5356	3.1169		2.5944	1.5334	3.4923	3.0317	2.9907	2.1441	4.0864	2.1673	4.1619	1.0955	3.3427	1.0988	2.9123	2.1438	3.5087	2.1593
C6	3.4012	2.5611	3.2345	1.5334	2.5944		1.5293	4.1122	4.1692	2.6085	3.2916	3.4446	4.2896	2.1417	3.4972	2.1728	2.8116	1.0988	2.1544	1.0964	2.1431
C7	3.4012	3.2345	2.5611	2.5944	1.5334	1.5293		4.1692	4.1122	3.2916	2.6085	4.2896	3.4446	3.4972	2.1417	2.8116	2.1728	2.1544	1.0988	2.1431	1.0964
H8	1.0965	2.1603	2.1462	3.0317	3.4923	4.1122	4.1692		1.7509	3.0332	2.3522	2.3478	2.5499	3.7743	4.2806	2.8158	3.7655	4.5954	4.2716	4.9753	5.2209
H9	1.0965	2.1462	2.1603	3.4923	3.0317	4.1692	4.1122	1.7509		2.3522	3.0332	2.5499	2.3478	4.2806	3.7743	3.7655	2.8158	4.2716	4.5954	5.2209	4.9753
H10	2.1642	1.0977	3.0350	2.1441	2.9907	2.6085	3.2916	3.0332	2.3522		3.7022	1.7473	3.8487	2.6297	4.0327	3.0415	2.5055	2.3146	4.0808	3.5964	4.0038
H11	2.1642	3.0350	1.0977	2.9907	2.1441	3.2916	2.6085	2.3522	3.0332	3.7022		3.8487	1.7473	4.0327	2.6297	2.5055	3.0415	4.0808	2.3146	4.0038	3.5964
H12	2.1445	1.0954	3.4928	2.1673	4.0864	3.4446	4.2896	2.3478	2.5499	1.7473	3.8487		4.2776	2.3231	5.1452	2.6853	3.9352	3.5372	4.7439	4.2299	5.2119
H13	2.1445	3.4928	1.0954	4.0864	2.1673	4.2896	3.4446	2.5499	2.3478	3.8487	1.7473	4.2776		5.1452	2.3231	3.9352	2.6853	4.7439	3.5372	5.2119	4.2299
H14	3.4716	2.1550	4.0834	1.0955	4.1619	2.1417	3.4972	3.7743	4.2806	2.6297	4.0327	2.3231	5.1452		5.2097	1.7538	4.2739	2.5046	3.8019	2.3767	4.2758
H15	3.4716	4.0834	2.1550	4.1619	1.0955	3.4972	2.1417	4.2806	3.7743	4.0327	2.6297	5.1452	2.3231	5.2097		4.2739	1.7538	3.8019	2.5046	4.2758	2.3767
H16	2.7097	2.1768	2.9068	1.0988	3.3427	2.1728	2.8116	2.8158	3.7655	3.0415	2.5055	2.6853	3.9352	1.7538	4.2739		3.8628	3.0615	2.7054	2.5596	3.8215
H17	2.7097	2.9068	2.1768	3.3427	1.0988	2.8116	2.1728	3.7655	2.8158	2.5055	3.0415	3.9352	2.6853	4.2739	1.7538	3.8628		2.7054	3.0615	3.8215	2.5596
H18	3.7382	2.7169	3.7591	2.1438	2.9123	1.0988	2.1544	4.5954	4.2716	2.3146	4.0808	3.5372	4.7439	2.5046	3.8019	3.0615	2.7054		3.0529	1.7547	2.4235
H19	3.7382	3.7591	2.7169	2.9123	2.1438	2.1544	1.0988	4.2716	4.5954	4.0808	2.3146	4.7439	3.5372	3.8019	2.5046	2.7054	3.0615	3.0529		2.4235	1.7547
H20	4.3867	3.4859	4.1580	2.1593	3.5087	1.0964	2.1431	4.9753	5.2209	3.5964	4.0038	4.2299	5.2119	2.3767	4.2758	2.5596	3.8215	1.7547	2.4235		2.4558
H21	4.3867	4.1580	3.4859	3.5087	2.1593	2.1431	1.0964	5.2209	4.9753	4.0038	3.5964	5.2119	4.2299	4.2758	2.3767	3.8215	2.5596	2.4235	1.7547	2.4558

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.557	C1	C2	H10	109.467
C1	C2	H12	108.069	C1	C3	C5	115.557
C1	C3	H11	109.467	C1	C3	H13	108.069
C2	C1	C3	115.705	C2	C1	H8	109.234
C2	C1	H9	108.137	C2	C4	C6	113.133
C2	C4	H14	108.836	C2	C4	H16	110.346
C3	C1	H8	108.137	C3	C1	H9	109.234
C3	C5	C7	113.133	C3	C5	H15	108.836
C3	C5	H17	110.346	C4	C2	H10	107.868
C4	C2	H12	109.795	C4	C6	C7	115.793
C4	C6	H18	107.928	C4	C6	H20	109.265
C5	C3	H11	107.868	C5	C3	H13	109.795
C5	C7	C6	115.793	C5	C7	H19	107.928
C5	C7	H21	109.265	C6	C4	H14	107.953
C6	C4	H16	110.175	C6	C7	H19	109.020
C6	C7	H21	108.283	C7	C5	H15	107.953
C7	C5	H17	110.175	C7	C6	H18	109.020
C7	C6	H20	108.283	H8	C1	H9	105.962
H10	C2	H12	105.637	H11	C3	H13	105.637
H14	C4	H16	106.116	H15	C5	H17	106.116
H18	C6	H20	106.131	H19	C7	H21	106.131

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.220
3	C	-0.220
4	C	-0.218
5	C	-0.218
6	C	-0.212
7	C	-0.212
8	H	0.111
9	H	0.111
10	H	0.105
11	H	0.105
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.104
17	H	0.104
18	H	0.104
19	H	0.104
20	H	0.109
21	H	0.109

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	-46.463	-0.066	0.000
y	-0.066	-46.330	0.000
z	0.000	0.000	-46.698

Traceless
	x	y	z
x	0.050	-0.066	0.000
y	-0.066	0.251	0.000
z	0.000	0.000	-0.302

Polar
3z²-r²	-0.603
x²-y²	-0.134
xy	-0.066
xz	0.000
yz	0.000

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

	x	y	z
x	9.760	0.341	0.000
y	0.341	10.984	0.000
z	0.000	0.000	11.294

<r²> (average value of r²) Å²

<r²>	226.926
(<r²>)^1/2	15.064

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)