CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-274.992069
Energy at 298.15K	-275.008553
HF Energy	-274.992069
Nuclear repulsion energy	324.807895

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2971	2976	5.60
2	A	2962	2966	47.42
3	A	2956	2961	85.65
4	A	2938	2943	20.07
5	A	2928	2932	1.87
6	A	2925	2929	8.18
7	A	2917	2922	11.15
8	A	1440	1443	0.13
9	A	1424	1426	3.21
10	A	1417	1419	0.10
11	A	1413	1415	0.33
12	A	1349	1351	2.58
13	A	1343	1345	4.03
14	A	1329	1331	3.67
15	A	1270	1272	0.05
16	A	1263	1265	1.60
17	A	1190	1192	1.09
18	A	1177	1179	0.12
19	A	1088	1090	0.02
20	A	1019	1021	0.05
21	A	987	989	0.02
22	A	925	926	1.39
23	A	827	828	0.43
24	A	804	805	1.13
25	A	711	712	0.02
26	A	507	508	0.17
27	A	381	381	0.00
28	A	305	305	0.00
29	A	170	170	0.00
30	B	2978	2983	141.80
31	B	2967	2972	131.56
32	B	2961	2966	54.44
33	B	2951	2956	10.12
34	B	2930	2934	33.02
35	B	2923	2927	17.85
36	B	2918	2922	22.73
37	B	1432	1434	9.36
38	B	1420	1422	3.91
39	B	1412	1414	0.71
40	B	1349	1351	10.01
41	B	1335	1337	0.32
42	B	1328	1330	1.25
43	B	1309	1312	0.19
44	B	1265	1267	1.69
45	B	1186	1188	0.54
46	B	1164	1166	1.19
47	B	1102	1104	0.10
48	B	1000	1002	0.36
49	B	982	984	0.25
50	B	932	934	2.09
51	B	839	840	0.20
52	B	790	792	1.93
53	B	712	713	0.87
54	B	474	475	0.38
55	B	325	325	0.05
56	B	270	270	0.02
57	B	99	99	0.04

Unscaled Zero Point Vibrational Energy (zpe) 42142.4 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 42209.8 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 BLYP/cc-pVDZ

A	B	C
0.10143	0.09315	0.05557

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.789
C2	0.703	1.126	0.980
C3	-0.703	-1.126	0.980
C4	0.000	1.596	-0.320
C5	0.000	-1.596	-0.320
C6	0.308	0.709	-1.554
C7	-0.308	-0.709	-1.554
H8	-0.758	0.456	2.463
H9	0.758	-0.456	2.463
H10	1.733	0.802	0.709
H11	-1.733	-0.802	0.709
H12	0.839	1.994	1.659
H13	-0.839	-1.994	1.659
H14	0.343	2.627	-0.550
H15	-0.343	-2.627	-0.550
H16	-1.100	1.671	-0.163
H17	1.100	-1.671	-0.163
H18	1.414	0.626	-1.650
H19	-1.414	-0.626	-1.650
H20	-0.037	1.235	-2.471
H21	0.037	-1.235	-2.471

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		1.5544	1.5544	2.6446	2.6446	3.4308	3.4308	1.1121	1.1121	2.1933	2.1933	2.1676	2.1676	3.5343	3.5343	2.7952	2.7952	3.7712	3.7712	4.4356	4.4356
C2	1.5544		2.6544	1.5509	3.0966	2.5976	3.2873	2.1874	2.1686	1.1127	3.1180	1.1110	3.5459	2.1739	4.1855	2.2034	3.0472	2.7701	3.8040	3.5310	4.2337
C3	1.5544	2.6544		3.0966	1.5509	3.2873	2.5976	2.1686	2.1874	3.1180	1.1127	3.5459	1.1110	4.1855	2.1739	3.0472	2.2034	3.8040	2.7701	4.2337	3.5310
C4	2.6446	1.5509	3.0966		3.1911	1.5496	2.6321	3.1017	3.5394	2.1665	3.1319	2.1862	4.1843	1.1112	4.2429	1.1136	3.4506	2.1703	2.9505	2.1812	3.5552
C5	2.6446	3.0966	1.5509	3.1911		2.6321	1.5496	3.5394	3.1017	3.1319	2.1665	4.1843	2.1862	4.2429	1.1112	3.4506	1.1136	2.9505	2.1703	3.5552	2.1812
C6	3.4308	2.5976	3.2873	1.5496	2.6321		1.5461	4.1632	4.2062	2.6761	3.4010	3.5005	4.3524	2.1648	3.5442	2.2000	2.8685	1.1143	2.1811	1.1121	2.1668
C7	3.4308	3.2873	2.5976	2.6321	1.5496	1.5461		4.2062	4.1632	3.4010	2.6761	4.3524	3.5005	3.5442	2.1648	2.8685	2.2000	2.1811	1.1143	2.1668	1.1121
H8	1.1121	2.1874	2.1686	3.1017	3.5394	4.1632	4.2062		1.7693	3.0660	2.3674	2.3592	2.5797	3.8740	4.3307	2.9138	3.8564	4.6550	4.3034	5.0470	5.2758
H9	1.1121	2.1686	2.1874	3.5394	3.1017	4.2062	4.1632	1.7693		2.3674	3.0660	2.5797	2.3592	4.3307	3.8740	3.8564	2.9138	4.3034	4.6550	5.2758	5.0470
H10	2.1933	1.1127	3.1180	2.1665	3.1319	2.6761	3.4010	3.0660	2.3674		3.8186	1.7673	3.9157	2.6177	4.2014	3.0890	2.6975	2.3877	4.1848	3.6654	4.1400
H11	2.1933	3.1180	1.1127	3.1319	2.1665	3.4010	2.6761	2.3674	3.0660	3.8186		3.9157	1.7673	4.2014	2.6177	2.6975	3.0890	4.1848	2.3877	4.1400	3.6654
H12	2.1676	1.1110	3.5459	2.1862	4.1843	3.5005	4.3524	2.3592	2.5797	1.7673	3.9157		4.3273	2.3509	5.2570	2.6800	4.1017	3.6270	4.7849	4.2895	5.3036
H13	2.1676	3.5459	1.1110	4.1843	2.1862	4.3524	3.5005	2.5797	2.3592	3.9157	1.7673	4.3273		5.2570	2.3509	4.1017	2.6800	4.7849	3.6270	5.3036	4.2895
H14	3.5343	2.1739	4.1855	1.1112	4.2429	2.1648	3.5442	3.8740	4.3307	2.6177	4.2014	2.3509	5.2570		5.2990	1.7735	4.3818	2.5227	3.8577	2.4025	4.3243
H15	3.5343	4.1855	2.1739	4.2429	1.1112	3.5442	2.1648	4.3307	3.8740	4.2014	2.6177	5.2570	2.3509	5.2990		4.3818	1.7735	3.8577	2.5227	4.3243	2.4025
H16	2.7952	2.2034	3.0472	1.1136	3.4506	2.2000	2.8685	2.9138	3.8564	3.0890	2.6975	2.6800	4.1017	1.7735	4.3818		4.0014	3.1027	2.7547	2.5783	3.8814
H17	2.7952	3.0472	2.2034	3.4506	1.1136	2.8685	2.2000	3.8564	2.9138	2.6975	3.0890	4.1017	2.6800	4.3818	1.7735	4.0014		2.7547	3.1027	3.8814	2.5783
H18	3.7712	2.7701	3.8040	2.1703	2.9505	1.1143	2.1811	4.6550	4.3034	2.3877	4.1848	3.6270	4.7849	2.5227	3.8577	3.1027	2.7547		3.0936	1.7749	2.4565
H19	3.7712	3.8040	2.7701	2.9505	2.1703	2.1811	1.1143	4.3034	4.6550	4.1848	2.3877	4.7849	3.6270	3.8577	2.5227	2.7547	3.1027	3.0936		2.4565	1.7749
H20	4.4356	3.5310	4.2337	2.1812	3.5552	1.1121	2.1668	5.0470	5.2758	3.6654	4.1400	4.2895	5.3036	2.4025	4.3243	2.5783	3.8814	1.7749	2.4565		2.4709
H21	4.4356	4.2337	3.5310	3.5552	2.1812	2.1668	1.1121	5.2758	5.0470	4.1400	3.6654	5.3036	4.2895	4.3243	2.4025	3.8814	2.5783	2.4565	1.7749	2.4709

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.782	C1	C2	H10	109.524
C1	C2	H12	107.655	C1	C3	C5	116.782
C1	C3	H11	109.524	C1	C3	H13	107.655
C2	C1	C3	117.260	C2	C1	H8	109.109
C2	C1	H9	107.672	C2	C4	C6	113.819
C2	C4	H14	108.357	C2	C4	H16	110.496
C3	C1	H8	107.672	C3	C1	H9	109.109
C3	C5	C7	113.819	C3	C5	H15	108.357
C3	C5	H17	110.496	C4	C2	H10	107.711
C4	C2	H12	109.314	C4	C6	C7	116.475
C4	C6	H18	108.002	C4	C6	H20	108.959
C5	C3	H11	107.711	C5	C3	H13	109.314
C5	C7	C6	116.475	C5	C7	H19	108.002
C5	C7	H21	108.959	C6	C4	H14	107.758
C6	C4	H16	110.319	C6	C7	H19	109.061
C6	C7	H21	108.093	C7	C5	H15	107.758
C7	C5	H17	110.319	C7	C6	H18	109.061
C7	C6	H20	108.093	H8	C1	H9	105.396
H10	C2	H12	105.261	H11	C3	H13	105.261
H14	C4	H16	105.712	H15	C5	H17	105.712
H18	C6	H20	105.734	H19	C7	H21	105.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.037
2	C	0.032
3	C	0.032
4	C	0.043
5	C	0.043
6	C	0.036
7	C	0.036
8	H	-0.015
9	H	-0.015
10	H	-0.014
11	H	-0.014
12	H	-0.023
13	H	-0.023
14	H	-0.021
15	H	-0.021
16	H	-0.019
17	H	-0.019
18	H	-0.014
19	H	-0.014
20	H	-0.023
21	H	-0.023

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	-0.005	0.005
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.215	-0.121	0.000
y	-0.121	-47.247	0.000
z	0.000	0.000	-47.660

Traceless
	x	y	z
x	0.239	-0.121	0.000
y	-0.121	0.190	0.000
z	0.000	0.000	-0.430

Polar
3z²-r²	-0.859
x²-y²	0.033
xy	-0.121
xz	0.000
yz	0.000

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

	x	y	z
x	10.553	0.424	0.000
y	0.424	12.108	0.000
z	0.000	0.000	12.505

<r²> (average value of r²) Å²

<r²>	234.424
(<r²>)^1/2	15.311

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)