CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-274.928887
Energy at 298.15K	-274.945477
HF Energy	-274.928887
Nuclear repulsion energy	324.382718

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2982	2960	6.25
2	A	2977	2954	23.17
3	A	2967	2944	115.89
4	A	2950	2927	28.87
5	A	2939	2917	5.80
6	A	2932	2910	4.81
7	A	2929	2907	19.06
8	A	1516	1504	0.18
9	A	1501	1489	2.43
10	A	1498	1487	0.29
11	A	1495	1484	1.05
12	A	1386	1376	5.53
13	A	1377	1367	0.88
14	A	1354	1344	0.19
15	A	1300	1290	0.02
16	A	1297	1287	1.02
17	A	1223	1214	0.44
18	A	1211	1201	0.00
19	A	1099	1091	0.01
20	A	1049	1041	0.59
21	A	992	985	0.07
22	A	949	941	1.77
23	A	850	843	1.06
24	A	803	797	0.89
25	A	712	707	0.01
26	A	517	513	0.30
27	A	388	385	0.00
28	A	305	302	0.01
29	A	170	169	0.02
30	B	2996	2973	189.72
31	B	2982	2959	85.76
32	B	2973	2950	97.72
33	B	2962	2939	15.96
34	B	2939	2916	28.84
35	B	2937	2914	28.36
36	B	2927	2905	21.95
37	B	1514	1503	12.52
38	B	1496	1485	4.80
39	B	1493	1482	0.63
40	B	1395	1384	7.04
41	B	1374	1364	0.06
42	B	1356	1346	0.40
43	B	1355	1345	0.29
44	B	1298	1288	0.95
45	B	1219	1210	0.66
46	B	1197	1188	1.11
47	B	1112	1104	0.03
48	B	1031	1023	0.80
49	B	990	982	0.21
50	B	952	945	2.33
51	B	860	853	0.84
52	B	796	790	2.33
53	B	738	732	1.53
54	B	486	482	0.46
55	B	332	329	0.09
56	B	271	269	0.11
57	B	103	102	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42873.3 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 42547.5 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

A	B	C
0.10137	0.09249	0.05543

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.798
C2	0.717	1.119	0.981
C3	-0.717	-1.119	0.981
C4	0.000	1.596	-0.318
C5	0.000	-1.596	-0.318
C6	0.310	0.712	-1.561
C7	-0.310	-0.712	-1.561
H8	-0.751	0.465	2.466
H9	0.751	-0.465	2.466
H10	1.733	0.777	0.701
H11	-1.733	-0.777	0.701
H12	0.869	1.984	1.654
H13	-0.869	-1.984	1.654
H14	0.333	2.627	-0.544
H15	-0.333	-2.627	-0.544
H16	-1.094	1.656	-0.155
H17	1.094	-1.656	-0.155
H18	1.412	0.626	-1.655
H19	-1.412	-0.626	-1.655
H20	-0.035	1.238	-2.472
H21	0.035	-1.238	-2.472

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		1.5607	1.5607	2.6503	2.6503	3.4481	3.4481	1.1074	1.1074	2.1936	2.1936	2.1709	2.1709	3.5351	3.5351	2.7845	2.7845	3.7828	3.7828	4.4467	4.4467
C2	1.5607		2.6590	1.5582	3.0941	2.6065	3.2972	2.1885	2.1721	1.1076	3.1112	1.1067	3.5499	2.1784	4.1789	2.2044	3.0222	2.7698	3.8115	3.5363	4.2366
C3	1.5607	2.6590		3.0941	1.5582	3.2972	2.6065	2.1721	2.1885	3.1112	1.1076	3.5499	1.1067	4.1789	2.1784	3.0222	2.2044	3.8115	2.7698	4.2366	3.5363
C4	2.6503	1.5582	3.0941		3.1918	1.5569	2.6398	3.0969	3.5442	2.1703	3.1100	2.1897	4.1787	1.1069	4.2421	1.1080	3.4350	2.1728	2.9529	2.1845	3.5605
C5	2.6503	3.0941	1.5582	3.1918		2.6398	1.5569	3.5442	3.0969	3.1100	2.1703	4.1787	2.1897	4.2421	1.1069	3.4350	1.1080	2.9529	2.1728	3.5605	2.1845
C6	3.4481	2.6065	3.2972	1.5569	2.6398		1.5531	4.1719	4.2188	2.6730	3.3923	3.5031	4.3589	2.1689	3.5494	2.2005	2.8637	1.1091	2.1829	1.1076	2.1702
C7	3.4481	3.2972	2.6065	2.6398	1.5569	1.5531		4.2188	4.1719	3.3923	2.6730	4.3589	3.5031	3.5494	2.1689	2.8637	2.2005	2.1829	1.1091	2.1702	1.1076
H8	1.1074	2.1885	2.1721	3.0969	3.5442	4.1719	4.2188		1.7668	3.0632	2.3716	2.3641	2.5832	3.8607	4.3354	2.8987	3.8434	4.6566	4.3138	5.0495	5.2828
H9	1.1074	2.1721	2.1885	3.5442	3.0969	4.2188	4.1719	1.7668		2.3716	3.0632	2.5832	2.3641	4.3354	3.8607	3.8434	2.8987	4.3138	4.6566	5.2828	5.0495
H10	2.1936	1.1076	3.1112	2.1703	3.1100	2.6730	3.3923	3.0632	2.3716		3.7985	1.7646	3.9120	2.6327	4.1719	3.0817	2.6571	2.3820	4.1723	3.6617	4.1247
H11	2.1936	3.1112	1.1076	3.1100	2.1703	3.3923	2.6730	2.3716	3.0632	3.7985		3.9120	1.7646	4.1719	2.6327	2.6571	3.0817	4.1723	2.3820	4.1247	3.6617
H12	2.1709	1.1067	3.5499	2.1897	4.1787	3.5031	4.3589	2.3641	2.5832	1.7646	3.9120		4.3322	2.3520	5.2479	2.6895	4.0713	3.6180	4.7924	4.2901	5.3020
H13	2.1709	3.5499	1.1067	4.1787	2.1897	4.3589	3.5031	2.5832	2.3641	3.9120	1.7646	4.3322		5.2479	2.3520	4.0713	2.6895	4.7924	3.6180	5.3020	4.2901
H14	3.5351	2.1784	4.1789	1.1069	4.2421	2.1689	3.5494	3.8607	4.3354	2.6327	4.1719	2.3520	5.2479		5.2963	1.7694	4.3677	2.5303	3.8553	2.4051	4.3302
H15	3.5351	4.1789	2.1784	4.2421	1.1069	3.5494	2.1689	4.3354	3.8607	4.1719	2.6327	5.2479	2.3520	5.2963		4.3677	1.7694	3.8553	2.5303	4.3302	2.4051
H16	2.7845	2.2044	3.0222	1.1080	3.4350	2.2005	2.8637	2.8987	3.8434	3.0817	2.6571	2.6895	4.0713	1.7694	4.3677		3.9698	3.0970	2.7497	2.5823	3.8763
H17	2.7845	3.0222	2.2044	3.4350	1.1080	2.8637	2.2005	3.8434	2.8987	2.6571	3.0817	4.0713	2.6895	4.3677	1.7694	3.9698		2.7497	3.0970	3.8763	2.5823
H18	3.7828	2.7698	3.8115	2.1728	2.9529	1.1091	2.1829	4.6566	4.3138	2.3820	4.1723	3.6180	4.7924	2.5303	3.8553	3.0970	2.7497		3.0892	1.7712	2.4578
H19	3.7828	3.8115	2.7698	2.9529	2.1728	2.1829	1.1091	4.3138	4.6566	4.1723	2.3820	4.7924	3.6180	3.8553	2.5303	2.7497	3.0970	3.0892		2.4578	1.7712
H20	4.4467	3.5363	4.2366	2.1845	3.5605	1.1076	2.1702	5.0495	5.2828	3.6617	4.1247	4.2901	5.3020	2.4051	4.3302	2.5823	3.8763	1.7712	2.4578		2.4777
H21	4.4467	4.2366	3.5363	3.5605	2.1845	2.1702	1.1076	5.2828	5.0495	4.1247	3.6617	5.3020	4.2901	4.3302	2.4051	3.8763	2.5823	2.4578	1.7712	2.4777

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.372	C1	C2	H10	109.415
C1	C2	H12	107.732	C1	C3	C5	116.372
C1	C3	H11	109.415	C1	C3	H13	107.732
C2	C1	C3	116.831	C2	C1	H8	109.036
C2	C1	H9	107.785	C2	C4	C6	113.596
C2	C4	H14	108.459	C2	C4	H16	110.401
C3	C1	H8	107.785	C3	C1	H9	109.036
C3	C5	C7	113.596	C3	C5	H15	108.459
C3	C5	H17	110.401	C4	C2	H10	107.807
C4	C2	H12	109.338	C4	C6	C7	116.168
C4	C6	H18	108.003	C4	C6	H20	108.975
C5	C3	H11	107.807	C5	C3	H13	109.338
C5	C7	C6	116.168	C5	C7	H19	108.003
C5	C7	H21	108.975	C6	C4	H14	107.824
C6	C4	H16	110.191	C6	C7	H19	109.024
C6	C7	H21	108.134	C7	C5	H15	107.824
C7	C5	H17	110.191	C7	C6	H18	109.024
C7	C6	H20	108.134	H8	C1	H9	105.836
H10	C2	H12	105.667	H11	C3	H13	105.667
H14	C4	H16	106.041	H15	C5	H17	106.041
H18	C6	H20	106.084	H19	C7	H21	106.084

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.209
2	C	-0.205
3	C	-0.205
4	C	-0.202
5	C	-0.202
6	C	-0.203
7	C	-0.203
8	H	0.103
9	H	0.103
10	H	0.105
11	H	0.105
12	H	0.102
13	H	0.102
14	H	0.101
15	H	0.101
16	H	0.102
17	H	0.102
18	H	0.102
19	H	0.102
20	H	0.099
21	H	0.099

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	-46.667	-0.081	0.000
y	-0.081	-46.725	0.000
z	0.000	0.000	-46.983

Traceless
	x	y	z
x	0.187	-0.081	0.000
y	-0.081	0.101	0.000
z	0.000	0.000	-0.287

Polar
3z²-r²	-0.575
x²-y²	0.058
xy	-0.081
xz	0.000
yz	0.000

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

	x	y	z
x	9.783	0.363	0.000
y	0.363	11.172	0.000
z	0.000	0.000	11.464

<r²> (average value of r²) Å²

<r²>	234.507
(<r²>)^1/2	15.314

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/6-31G

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)