CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-275.183463
Energy at 298.15K	-275.200164
HF Energy	-275.183463
Nuclear repulsion energy	327.635120

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	2946	7.06
2	A	3060	2938	32.87
3	A	3053	2932	89.73
4	A	3035	2914	22.36
5	A	3025	2905	3.10
6	A	3021	2901	8.02
7	A	3015	2895	14.65
8	A	1541	1480	0.18
9	A	1525	1464	3.30
10	A	1517	1457	0.00
11	A	1514	1454	0.31
12	A	1421	1365	0.96
13	A	1413	1357	3.47
14	A	1396	1341	3.55
15	A	1330	1277	0.01
16	A	1322	1270	1.52
17	A	1247	1197	0.76
18	A	1233	1184	0.11
19	A	1127	1083	0.03
20	A	1065	1022	0.26
21	A	1023	983	0.01
22	A	968	930	1.56
23	A	860	826	0.69
24	A	834	801	0.83
25	A	738	709	0.02
26	A	522	501	0.23
27	A	395	379	0.00
28	A	310	298	0.00
29	A	173	166	0.01
30	B	3077	2955	146.31
31	B	3065	2944	108.99
32	B	3059	2938	68.99
33	B	3049	2928	10.42
34	B	3026	2906	33.28
35	B	3020	2900	21.01
36	B	3015	2895	20.05
37	B	1534	1473	12.40
38	B	1519	1459	4.86
39	B	1512	1452	0.68
40	B	1418	1362	6.48
41	B	1405	1350	0.09
42	B	1399	1344	1.78
43	B	1374	1320	0.15
44	B	1324	1271	1.48
45	B	1243	1193	0.68
46	B	1218	1170	1.35
47	B	1144	1099	0.11
48	B	1043	1001	0.56
49	B	1018	977	0.25
50	B	972	934	2.12
51	B	875	840	0.41
52	B	819	786	1.93
53	B	743	714	1.16
54	B	491	472	0.30
55	B	335	322	0.06
56	B	276	265	0.07
57	B	110	106	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43917.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 42173.8 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 B3LYP/6-31G*

A	B	C
0.10332	0.09452	0.05655

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.777
C2	0.706	1.110	0.971
C3	-0.706	-1.110	0.971
C4	0.000	1.581	-0.315
C5	0.000	-1.581	-0.315
C6	0.304	0.705	-1.544
C7	-0.304	-0.705	-1.544
H8	-0.746	0.458	2.442
H9	0.746	-0.458	2.442
H10	1.717	0.775	0.696
H11	-1.717	-0.775	0.696
H12	0.855	1.967	1.641
H13	-0.855	-1.967	1.641
H14	0.334	2.602	-0.541
H15	-0.334	-2.602	-0.541
H16	-1.086	1.649	-0.154
H17	1.086	-1.649	-0.154
H18	1.397	0.625	-1.643
H19	-1.397	-0.625	-1.643
H20	-0.043	1.226	-2.448
H21	0.043	-1.226	-2.448

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		1.5432	1.5432	2.6225	2.6225	3.4087	3.4087	1.0986	1.0986	2.1721	2.1721	2.1492	2.1492	3.5012	3.5012	2.7623	2.7623	3.7468	3.7468	4.3993	4.3993
C2	1.5432		2.6312	1.5407	3.0649	2.5785	3.2616	2.1672	2.1500	1.0991	3.0824	1.0979	3.5148	2.1566	4.1411	2.1839	3.0037	2.7461	3.7768	3.5014	4.1929
C3	1.5432	2.6312		3.0649	1.5407	3.2616	2.5785	2.1500	2.1672	3.0824	1.0991	3.5148	1.0979	4.1411	2.1566	3.0037	2.1839	3.7768	2.7461	4.1929	3.5014
C4	2.6225	1.5407	3.0649		3.1623	1.5393	2.6136	3.0684	3.5087	2.1489	3.0857	2.1686	4.1406	1.0981	4.2030	1.1000	3.4118	2.1511	2.9297	2.1626	3.5254
C5	2.6225	3.0649	1.5407	3.1623		2.6136	1.5393	3.5087	3.0684	3.0857	2.1489	4.1406	2.1686	4.2030	1.0981	3.4118	1.1000	2.9297	2.1511	3.5254	2.1626
C6	3.4087	2.5785	3.2616	1.5393	2.6136		1.5360	4.1285	4.1750	2.6490	3.3600	3.4691	4.3155	2.1461	3.5149	2.1801	2.8438	1.1005	2.1616	1.0989	2.1480
C7	3.4087	3.2616	2.5785	2.6136	1.5393	1.5360		4.1750	4.1285	3.3600	2.6490	4.3155	3.4691	3.5149	2.1461	2.8438	2.1801	2.1616	1.1005	2.1480	1.0989
H8	1.0986	2.1672	2.1500	3.0684	3.5087	4.1285	4.1750		1.7502	3.0351	2.3476	2.3412	2.5562	3.8288	4.2929	2.8762	3.8122	4.6150	4.2752	4.9987	5.2306
H9	1.0986	2.1500	2.1672	3.5087	3.0684	4.1750	4.1285	1.7502		2.3476	3.0351	2.5562	2.3412	4.2929	3.8288	3.8122	2.8762	4.2752	4.6150	5.2306	4.9987
H10	2.1721	1.0991	3.0824	2.1489	3.0857	2.6490	3.3600	3.0351	2.3476		3.7673	1.7480	3.8763	2.6034	4.1407	3.0563	2.6455	2.3649	4.1381	3.6303	4.0850
H11	2.1721	3.0824	1.0991	3.0857	2.1489	3.3600	2.6490	2.3476	3.0351	3.7673		3.8763	1.7480	4.1407	2.6034	2.6455	3.0563	4.1381	2.3649	4.0850	3.6303
H12	2.1492	1.0979	3.5148	2.1686	4.1406	3.4691	4.3155	2.3412	2.5562	1.7480	3.8763		4.2897	2.3307	5.2012	2.6625	4.0438	3.5878	4.7507	4.2506	5.2503
H13	2.1492	3.5148	1.0979	4.1406	2.1686	4.3155	3.4691	2.5562	2.3412	3.8763	1.7480	4.2897		5.2012	2.3307	4.0438	2.6625	4.7507	3.5878	5.2503	4.2506
H14	3.5012	2.1566	4.1411	1.0981	4.2030	2.1461	3.5149	3.8288	4.2929	2.6034	4.1407	2.3307	5.2012		5.2476	1.7538	4.3348	2.5002	3.8250	2.3820	4.2866
H15	3.5012	4.1411	2.1566	4.2030	1.0981	3.5149	2.1461	4.2929	3.8288	4.1407	2.6034	5.2012	2.3307	5.2476		4.3348	1.7538	3.8250	2.5002	4.2866	2.3820
H16	2.7623	2.1839	3.0037	1.1000	3.4118	2.1801	2.8438	2.8762	3.8122	3.0563	2.6455	2.6625	4.0438	1.7538	4.3348		3.9493	3.0705	2.7360	2.5549	3.8468
H17	2.7623	3.0037	2.1839	3.4118	1.1000	2.8438	2.1801	3.8122	2.8762	2.6455	3.0563	4.0438	2.6625	4.3348	1.7538	3.9493		2.7360	3.0705	3.8468	2.5549
H18	3.7468	2.7461	3.7768	2.1511	2.9297	1.1005	2.1616	4.6150	4.2752	2.3649	4.1381	3.5878	4.7507	2.5002	3.8250	3.0705	2.7360		3.0608	1.7551	2.4306
H19	3.7468	3.7768	2.7461	2.9297	2.1511	2.1616	1.1005	4.2752	4.6150	4.1381	2.3649	4.7507	3.5878	3.8250	2.5002	2.7360	3.0705	3.0608		2.4306	1.7551
H20	4.3993	3.5014	4.1929	2.1626	3.5254	1.0989	2.1480	4.9987	5.2306	3.6303	4.0850	4.2506	5.2503	2.3820	4.2866	2.5549	3.8468	1.7551	2.4306		2.4527
H21	4.3993	4.1929	3.5014	3.5254	2.1626	2.1480	1.0989	5.2306	4.9987	4.0850	3.6303	5.2503	4.2506	4.2866	2.3820	3.8468	2.5549	2.4306	1.7551	2.4527

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.503	C1	C2	H10	109.429
C1	C2	H12	107.735	C1	C3	C5	116.503
C1	C3	H11	109.429	C1	C3	H13	107.735
C2	C1	C3	116.976	C2	C1	H8	109.084
C2	C1	H9	107.759	C2	C4	C6	113.684
C2	C4	H14	108.452	C2	C4	H16	110.472
C3	C1	H8	107.759	C3	C1	H9	109.084
C3	C5	C7	113.684	C3	C5	H15	108.452
C3	C5	H17	110.472	C4	C2	H10	107.803
C4	C2	H12	109.395	C4	C6	C7	116.397
C4	C6	H18	107.998	C4	C6	H20	108.977
C5	C3	H11	107.803	C5	C3	H13	109.395
C5	C7	C6	116.397	C5	C7	H19	107.998
C5	C7	H21	108.977	C6	C4	H14	107.746
C6	C4	H16	110.275	C6	C7	H19	109.027
C6	C7	H21	108.071	C7	C5	H15	107.746
C7	C5	H17	110.275	C7	C6	H18	109.027
C7	C6	H20	108.071	H8	C1	H9	105.606
H10	C2	H12	105.428	H11	C3	H13	105.428
H14	C4	H16	105.857	H15	C5	H17	105.857
H18	C6	H20	105.878	H19	C7	H21	105.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.258
2	C	-0.259
3	C	-0.259
4	C	-0.254
5	C	-0.254
6	C	-0.254
7	C	-0.254
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.128
15	H	0.128
16	H	0.128
17	H	0.128
18	H	0.126
19	H	0.126
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	0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.219	-0.122	0.000
y	-0.122	-46.359	0.000
z	0.000	0.000	-46.687

Traceless
	x	y	z
x	0.304	-0.122	0.000
y	-0.122	0.094	0.000
z	0.000	0.000	-0.398

Polar
3z²-r²	-0.796
x²-y²	0.140
xy	-0.122
xz	0.000
yz	0.000

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

	x	y	z
x	9.586	0.354	0.000
y	0.354	10.910	0.000
z	0.000	0.000	11.202

<r²> (average value of r²) Å²

<r²>	230.262
(<r²>)^1/2	15.174

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)