CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-275.009807
Energy at 298.15K	-275.026271
HF Energy	-275.009807
Nuclear repulsion energy	325.478522

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 BLYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2978	2961	7.19
2	A	2969	2953	34.54
3	A	2962	2946	86.37
4	A	2946	2929	20.76
5	A	2936	2920	1.71
6	A	2933	2917	7.16
7	A	2925	2909	12.68
8	A	1471	1463	0.06
9	A	1454	1446	1.72
10	A	1448	1440	0.00
11	A	1445	1437	0.47
12	A	1359	1351	3.77
13	A	1352	1344	5.38
14	A	1336	1329	2.08
15	A	1278	1271	0.04
16	A	1273	1266	1.41
17	A	1197	1191	1.02
18	A	1181	1175	0.02
19	A	1083	1077	0.02
20	A	1024	1018	0.10
21	A	981	976	0.02
22	A	928	923	1.28
23	A	829	824	0.58
24	A	800	795	0.91
25	A	710	706	0.02
26	A	505	502	0.22
27	A	380	378	0.00
28	A	300	298	0.00
29	A	168	167	0.01
30	B	2987	2970	140.35
31	B	2975	2958	111.89
32	B	2968	2952	61.37
33	B	2958	2942	9.59
34	B	2938	2922	28.89
35	B	2931	2915	17.42
36	B	2926	2910	20.27
37	B	1464	1456	8.63
38	B	1450	1442	2.89
39	B	1444	1436	0.54
40	B	1362	1354	10.75
41	B	1341	1334	0.06
42	B	1337	1329	1.19
43	B	1321	1313	0.18
44	B	1274	1267	1.48
45	B	1190	1183	0.62
46	B	1171	1165	1.03
47	B	1097	1091	0.07
48	B	1004	998	0.39
49	B	977	972	0.20
50	B	934	929	1.65
51	B	841	836	0.30
52	B	788	783	1.88
53	B	716	713	0.92
54	B	473	470	0.33
55	B	323	321	0.05
56	B	267	265	0.07
57	B	101	100	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42350.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 42118.0 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 BLYP/6-31G(2df,p)

A	B	C
0.10182	0.09334	0.05575

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.789
C2	0.708	1.121	0.978
C3	-0.708	-1.121	0.978
C4	0.000	1.593	-0.318
C5	0.000	-1.593	-0.318
C6	0.308	0.709	-1.553
C7	-0.308	-0.709	-1.553
H8	-0.751	0.458	2.457
H9	0.751	-0.458	2.457
H10	1.727	0.790	0.705
H11	-1.727	-0.790	0.705
H12	0.852	1.983	1.652
H13	-0.852	-1.983	1.652
H14	0.336	2.620	-0.546
H15	-0.336	-2.620	-0.546
H16	-1.092	1.663	-0.160
H17	1.092	-1.663	-0.160
H18	1.407	0.625	-1.648
H19	-1.407	-0.625	-1.648
H20	-0.034	1.232	-2.464
H21	0.034	-1.232	-2.464

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		1.5541	1.5541	2.6419	2.6419	3.4302	3.4302	1.1043	1.1043	2.1862	2.1862	2.1625	2.1625	3.5252	3.5252	2.7845	2.7845	3.7663	3.7663	4.4278	4.4278
C2	1.5541		2.6517	1.5511	3.0902	2.5955	3.2845	2.1808	2.1635	1.1049	3.1071	1.1034	3.5385	2.1697	4.1719	2.1975	3.0314	2.7625	3.7976	3.5228	4.2235
C3	1.5541	2.6517		3.0902	1.5511	3.2845	2.5955	2.1635	2.1808	3.1071	1.1049	3.5385	1.1034	4.1719	2.1697	3.0314	2.1975	3.7976	2.7625	4.2235	3.5228
C4	2.6419	1.5511	3.0902		3.1868	1.5497	2.6307	3.0914	3.5318	2.1619	3.1158	2.1815	4.1709	1.1037	4.2327	1.1056	3.4381	2.1648	2.9447	2.1761	3.5478
C5	2.6419	3.0902	1.5511	3.1868		2.6307	1.5497	3.5318	3.0914	3.1158	2.1619	4.1709	2.1815	4.2327	1.1037	3.4381	1.1056	2.9447	2.1648	3.5478	2.1761
C6	3.4302	2.5955	3.2845	1.5497	2.6307		1.5462	4.1552	4.1998	2.6678	3.3890	3.4913	4.3432	2.1602	3.5371	2.1935	2.8604	1.1064	2.1752	1.1045	2.1615
C7	3.4302	3.2845	2.5955	2.6307	1.5497	1.5462		4.1998	4.1552	3.3890	2.6678	4.3432	3.4913	3.5371	2.1602	2.8604	2.1935	2.1752	1.1064	2.1615	1.1045
H8	1.1043	2.1808	2.1635	3.0914	3.5318	4.1552	4.1998		1.7583	3.0523	2.3619	2.3545	2.5718	3.8566	4.3196	2.9010	3.8390	4.6409	4.2962	5.0329	5.2618
H9	1.1043	2.1635	2.1808	3.5318	3.0914	4.1998	4.1552	1.7583		2.3619	3.0523	2.5718	2.3545	4.3196	3.8566	3.8390	2.9010	4.2962	4.6409	5.2618	5.0329
H10	2.1862	1.1049	3.1071	2.1619	3.1158	2.6678	3.3890	3.0523	2.3619		3.7972	1.7562	3.9030	2.6164	4.1767	3.0745	2.6769	2.3805	4.1666	3.6518	4.1225
H11	2.1862	3.1071	1.1049	3.1158	2.1619	3.3890	2.6678	2.3619	3.0523	3.7972		3.9030	1.7562	4.1767	2.6164	2.6769	3.0745	4.1666	2.3805	4.1225	3.6518
H12	2.1625	1.1034	3.5385	2.1815	4.1709	3.4913	4.3432	2.3545	2.5718	1.7562	3.9030		4.3162	2.3454	5.2369	2.6762	4.0778	3.6113	4.7745	4.2764	5.2861
H13	2.1625	3.5385	1.1034	4.1709	2.1815	4.3432	3.4913	2.5718	2.3545	3.9030	1.7562	4.3162		5.2369	2.3454	4.0778	2.6762	4.7745	3.6113	5.2861	4.2764
H14	3.5252	2.1697	4.1719	1.1037	4.2327	2.1602	3.5371	3.8566	4.3196	2.6164	4.1767	2.3454	5.2369		5.2825	1.7620	4.3658	2.5181	3.8451	2.3963	4.3135
H15	3.5252	4.1719	2.1697	4.2327	1.1037	3.5371	2.1602	4.3196	3.8566	4.1767	2.6164	5.2369	2.3454	5.2825		4.3658	1.7620	3.8451	2.5181	4.3135	2.3963
H16	2.7845	2.1975	3.0314	1.1056	3.4381	2.1935	2.8604	2.9010	3.8390	3.0745	2.6769	2.6762	4.0778	1.7620	4.3658		3.9785	3.0884	2.7479	2.5721	3.8674
H17	2.7845	3.0314	2.1975	3.4381	1.1056	2.8604	2.1935	3.8390	2.9010	2.6769	3.0745	4.0778	2.6762	4.3658	1.7620	3.9785		2.7479	3.0884	3.8674	2.5721
H18	3.7663	2.7625	3.7976	2.1648	2.9447	1.1064	2.1752	4.6409	4.2962	2.3805	4.1666	3.6113	4.7745	2.5181	3.8451	3.0884	2.7479		3.0796	1.7633	2.4496
H19	3.7663	3.7976	2.7625	2.9447	2.1648	2.1752	1.1064	4.2962	4.6409	4.1666	2.3805	4.7745	3.6113	3.8451	2.5181	2.7479	3.0884	3.0796		2.4496	1.7633
H20	4.4278	3.5228	4.2235	2.1761	3.5478	1.1045	2.1615	5.0329	5.2618	3.6518	4.1225	4.2764	5.2861	2.3963	4.3135	2.5721	3.8674	1.7633	2.4496		2.4647
H21	4.4278	4.2235	3.5228	3.5478	2.1761	2.1615	1.1045	5.2618	5.0329	4.1225	3.6518	5.2861	4.2764	4.3135	2.3963	3.8674	2.5721	2.4496	1.7633	2.4647

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.592	C1	C2	H10	109.451
C1	C2	H12	107.711	C1	C3	C5	116.592
C1	C3	H11	109.451	C1	C3	H13	107.711
C2	C1	C3	117.106	C2	C1	H8	109.068
C2	C1	H9	107.741	C2	C4	C6	113.657
C2	C4	H14	108.445	C2	C4	H16	110.492
C3	C1	H8	107.741	C3	C1	H9	109.068
C3	C5	C7	113.657	C3	C5	H15	108.445
C3	C5	H17	110.492	C4	C2	H10	107.788
C4	C2	H12	109.375	C4	C6	C7	116.370
C4	C6	H18	108.016	C4	C6	H20	108.990
C5	C3	H11	107.788	C5	C3	H13	109.375
C5	C7	C6	116.370	C5	C7	H19	108.016
C5	C7	H21	108.990	C6	C4	H14	107.817
C6	C4	H16	110.283	C6	C7	H19	109.050
C6	C7	H21	108.112	C7	C5	H15	107.817
C7	C5	H17	110.283	C7	C6	H18	109.050
C7	C6	H20	108.112	H8	C1	H9	105.523
H10	C2	H12	105.360	H11	C3	H13	105.360
H14	C4	H16	105.789	H15	C5	H17	105.789
H18	C6	H20	105.802	H19	C7	H21	105.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	-0.142
3	C	-0.142
4	C	-0.147
5	C	-0.147
6	C	-0.140
7	C	-0.140
8	H	0.075
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.069
13	H	0.069
14	H	0.070
15	H	0.070
16	H	0.072
17	H	0.072
18	H	0.073
19	H	0.073
20	H	0.068
21	H	0.068

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	-46.392	-0.139	0.000
y	-0.139	-46.584	0.000
z	0.000	0.000	-46.931

Traceless
	x	y	z
x	0.366	-0.139	0.000
y	-0.139	0.077	0.000
z	0.000	0.000	-0.443

Polar
3z²-r²	-0.887
x²-y²	0.193
xy	-0.139
xz	0.000
yz	0.000

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

	x	y	z
x	10.037	0.425	0.000
y	0.425	11.620	0.000
z	0.000	0.000	11.973

<r²> (average value of r²) Å²

<r²>	233.167
(<r²>)^1/2	15.270

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)