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	-275.115824
Energy at 298.15K	-275.132642
HF Energy	-275.115824
Nuclear repulsion energy	327.089869

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	3066	2949	5.27
2	A	3059	2943	23.03
3	A	3050	2934	105.40
4	A	3031	2916	25.79
5	A	3020	2906	5.74
6	A	3013	2899	6.22
7	A	3011	2896	18.92
8	A	1555	1496	0.33
9	A	1540	1482	4.20
10	A	1537	1479	0.40
11	A	1534	1476	1.13
12	A	1427	1373	2.45
13	A	1420	1366	0.55
14	A	1396	1343	0.06
15	A	1338	1287	0.01
16	A	1333	1283	1.12
17	A	1260	1212	0.35
18	A	1247	1199	0.01
19	A	1143	1100	0.02
20	A	1081	1040	0.80
21	A	1032	993	0.07
22	A	983	945	1.93
23	A	875	842	1.08
24	A	836	805	1.09
25	A	740	712	0.01
26	A	531	511	0.29
27	A	400	385	0.00
28	A	312	300	0.01
29	A	174	167	0.01
30	B	3078	2961	168.60
31	B	3065	2948	84.62
32	B	3057	2940	86.06
33	B	3045	2930	14.52
34	B	3020	2905	31.01
35	B	3018	2903	27.98
36	B	3008	2894	22.22
37	B	1555	1495	17.18
38	B	1535	1477	6.97
39	B	1532	1474	0.89
40	B	1435	1381	3.37
41	B	1416	1362	0.04
42	B	1399	1346	0.04
43	B	1397	1344	0.42
44	B	1334	1284	0.83
45	B	1254	1207	0.71
46	B	1234	1187	1.15
47	B	1158	1114	0.05
48	B	1061	1021	0.81
49	B	1029	990	0.29
50	B	986	948	2.68
51	B	886	853	0.83
52	B	825	794	2.75
53	B	759	731	1.70
54	B	501	482	0.47
55	B	342	329	0.08
56	B	278	268	0.13
57	B	111	107	0.02

Unscaled Zero Point Vibrational Energy (zpe) 44130.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 42453.8 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
0.10329	0.09391	0.05645

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	1.785
C2	0.717	1.104	0.971
C3	-0.717	-1.104	0.971
C4	0.000	1.580	-0.313
C5	0.000	-1.580	-0.313
C6	0.307	0.707	-1.550
C7	-0.307	-0.707	-1.550
H8	-0.743	0.467	2.447
H9	0.743	-0.467	2.447
H10	1.721	0.756	0.688
H11	-1.721	-0.756	0.688
H12	0.878	1.962	1.639
H13	-0.878	-1.962	1.639
H14	0.326	2.606	-0.536
H15	-0.326	-2.606	-0.536
H16	-1.086	1.635	-0.147
H17	1.086	-1.635	-0.147
H18	1.401	0.623	-1.645
H19	-1.401	-0.623	-1.645
H20	-0.038	1.230	-2.453
H21	0.038	-1.230	-2.453

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		1.5477	1.5477	2.6259	2.6259	3.4220	3.4220	1.0996	1.0996	2.1767	2.1767	2.1547	2.1547	3.5041	3.5041	2.7540	2.7540	3.7563	3.7563	4.4125	4.4125
C2	1.5477		2.6335	1.5459	3.0607	2.5846	3.2684	2.1717	2.1562	1.0999	3.0803	1.0989	3.5205	2.1629	4.1377	2.1876	2.9815	2.7460	3.7833	3.5086	4.1993
C3	1.5477	2.6335		3.0607	1.5459	3.2684	2.5846	2.1562	2.1717	3.0803	1.0999	3.5205	1.0989	4.1377	2.1629	2.9815	2.1876	3.7833	2.7460	4.1993	3.5086
C4	2.6259	1.5459	3.0607		3.1597	1.5445	2.6176	3.0674	3.5159	2.1548	3.0694	2.1740	4.1384	1.0990	4.2041	1.1003	3.3973	2.1566	2.9308	2.1684	3.5324
C5	2.6259	3.0607	1.5459	3.1597		2.6176	1.5445	3.5159	3.0674	3.0694	2.1548	4.1384	2.1740	4.2041	1.0990	3.3973	1.1003	2.9308	2.1566	3.5324	2.1684
C6	3.4220	2.5846	3.2684	1.5445	2.6176		1.5410	4.1394	4.1885	2.6474	3.3555	3.4737	4.3234	2.1528	3.5214	2.1839	2.8385	1.1012	2.1667	1.0997	2.1541
C7	3.4220	3.2684	2.5846	2.6176	1.5445	1.5410		4.1885	4.1394	3.3555	2.6474	4.3234	3.4737	3.5214	2.1528	2.8385	2.1839	2.1667	1.1012	2.1541	1.0997
H8	1.0996	2.1717	2.1562	3.0674	3.5159	4.1394	4.1885		1.7546	3.0415	2.3561	2.3486	2.5641	3.8226	4.3029	2.8659	3.8073	4.6220	4.2857	5.0090	5.2444
H9	1.0996	2.1562	2.1717	3.5159	3.0674	4.1885	4.1394	1.7546		2.3561	3.0415	2.5641	2.3486	4.3029	3.8226	3.8073	2.8659	4.2857	4.6220	5.2444	5.0090
H10	2.1767	1.0999	3.0803	2.1548	3.0694	2.6474	3.3555	3.0415	2.3561		3.7603	1.7520	3.8796	2.6203	4.1216	3.0583	2.6109	2.3580	4.1341	3.6311	4.0793
H11	2.1767	3.0803	1.0999	3.0694	2.1548	3.3555	2.6474	2.3561	3.0415	3.7603		3.8796	1.7520	4.1216	2.6203	2.6109	3.0583	4.1341	2.3580	4.0793	3.6311
H12	2.1547	1.0989	3.5205	2.1740	4.1384	3.4737	4.3234	2.3486	2.5641	1.7520	3.8796		4.2995	2.3338	5.2001	2.6751	4.0213	3.5840	4.7601	4.2562	5.2571
H13	2.1547	3.5205	1.0989	4.1384	2.1740	4.3234	3.4737	2.5641	2.3486	3.8796	1.7520	4.2995		5.2001	2.3338	4.0213	2.6751	4.7601	3.5840	5.2571	4.2562
H14	3.5041	2.1629	4.1377	1.0990	4.2041	2.1528	3.5214	3.8226	4.3029	2.6203	4.1216	2.3338	5.2001		5.2519	1.7570	4.3257	2.5132	3.8258	2.3874	4.2981
H15	3.5041	4.1377	2.1629	4.2041	1.0990	3.5214	2.1528	4.3029	3.8226	4.1216	2.6203	5.2001	2.3338	5.2519		4.3257	1.7570	3.8258	2.5132	4.2981	2.3874
H16	2.7540	2.1876	2.9815	1.1003	3.3973	2.1839	2.8385	2.8659	3.8073	3.0583	2.6109	2.6751	4.0213	1.7570	4.3257		3.9257	3.0744	2.7277	2.5647	3.8458
H17	2.7540	2.9815	2.1876	3.3973	1.1003	2.8385	2.1839	3.8073	2.8659	2.6109	3.0583	4.0213	2.6751	4.3257	1.7570	3.9257		2.7277	3.0744	3.8458	2.5647
H18	3.7563	2.7460	3.7833	2.1566	2.9308	1.1012	2.1667	4.6220	4.2857	2.3580	4.1341	3.5840	4.7601	2.5132	3.8258	3.0744	2.7277		3.0665	1.7588	2.4383
H19	3.7563	3.7833	2.7460	2.9308	2.1566	2.1667	1.1012	4.2857	4.6220	4.1341	2.3580	4.7601	3.5840	3.8258	2.5132	2.7277	3.0744	3.0665		2.4383	1.7588
H20	4.4125	3.5086	4.1993	2.1684	3.5324	1.0997	2.1541	5.0090	5.2444	3.6311	4.0793	4.2562	5.2571	2.3874	4.2981	2.5647	3.8458	1.7588	2.4383		2.4620
H21	4.4125	4.1993	3.5086	3.5324	2.1684	2.1541	1.0997	5.2444	5.0090	4.0793	3.6311	5.2571	4.2562	4.2981	2.3874	3.8458	2.5647	2.4383	1.7588	2.4620

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.169	C1	C2	H10	109.435
C1	C2	H12	107.802	C1	C3	C5	116.169
C1	C3	H11	109.435	C1	C3	H13	107.802
C2	C1	C3	116.590	C2	C1	H8	109.066
C2	C1	H9	107.879	C2	C4	C6	113.508
C2	C4	H14	108.540	C2	C4	H16	110.384
C3	C1	H8	107.879	C3	C1	H9	109.066
C3	C5	C7	113.508	C3	C5	H15	108.540
C3	C5	H17	110.384	C4	C2	H10	107.874
C4	C2	H12	109.408	C4	C6	C7	116.063
C4	C6	H18	108.020	C4	C6	H20	109.022
C5	C3	H11	107.874	C5	C3	H13	109.408
C5	C7	C6	116.063	C5	C7	H19	108.020
C5	C7	H21	109.022	C6	C4	H14	107.858
C6	C4	H16	110.187	C6	C7	H19	109.039
C6	C7	H21	108.162	C7	C5	H15	107.858
C7	C5	H17	110.187	C7	C6	H18	109.039
C7	C6	H20	108.162	H8	C1	H9	105.850
H10	C2	H12	105.658	H11	C3	H13	105.658
H14	C4	H16	106.043	H15	C5	H17	106.043
H18	C6	H20	106.091	H19	C7	H21	106.091

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.243
2	C	-0.241
3	C	-0.241
4	C	-0.239
5	C	-0.239
6	C	-0.238
7	C	-0.238
8	H	0.121
9	H	0.121
10	H	0.122
11	H	0.122
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120
18	H	0.118
19	H	0.118
20	H	0.118
21	H	0.118

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	0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.491	-0.083	0.000
y	-0.083	-46.527	0.000
z	0.000	0.000	-46.808

Traceless
	x	y	z
x	0.177	-0.083	0.000
y	-0.083	0.123	0.000
z	0.000	0.000	-0.300

Polar
3z²-r²	-0.599
x²-y²	0.036
xy	-0.083
xz	0.000
yz	0.000

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

	x	y	z
x	9.563	0.334	0.000
y	0.334	10.822	0.000
z	0.000	0.000	11.093

<r²> (average value of r²) Å²

<r²>	230.840
(<r²>)^1/2	15.193

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)