CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-271.926791
Energy at 298.15K	-271.943191
HF Energy	-271.926791
Nuclear repulsion energy	324.492657

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3072	0.90
2	A	3438	3068	1.64
3	A	3430	3061	3.22
4	A	3339	2979	1.89
5	A	3335	2976	4.40
6	A	3333	2974	2.29
7	A	3330	2971	6.82
8	A	1696	1514	0.03
9	A	1683	1502	0.56
10	A	1675	1494	0.02
11	A	1670	1491	0.03
12	A	1542	1376	1.20
13	A	1535	1370	1.45
14	A	1513	1350	10.55
15	A	1419	1266	0.70
16	A	1407	1255	1.71
17	A	1332	1189	0.92
18	A	1322	1180	0.06
19	A	1206	1076	0.02
20	A	1145	1022	0.69
21	A	1101	983	0.00
22	A	1039	927	1.86
23	A	926	826	0.74
24	A	902	805	2.48
25	A	791	706	0.00
26	A	547	488	0.39
27	A	398	355	0.00
28	A	312	279	0.03
29	A	171	152	0.02
30	B	3449	3077	15.93
31	B	3442	3072	3.31
32	B	3435	3066	4.35
33	B	3431	3062	1.88
34	B	3336	2977	10.56
35	B	3335	2976	9.24
36	B	3329	2971	4.94
37	B	1685	1504	3.34
38	B	1677	1497	1.66
39	B	1670	1490	1.28
40	B	1532	1367	8.44
41	B	1531	1366	2.38
42	B	1514	1351	1.83
43	B	1478	1319	0.05
44	B	1407	1255	0.90
45	B	1332	1189	0.99
46	B	1309	1168	1.28
47	B	1227	1095	0.08
48	B	1128	1006	0.71
49	B	1098	980	0.36
50	B	1042	930	4.00
51	B	940	839	1.35
52	B	880	785	4.55
53	B	800	714	2.43
54	B	508	454	1.54
55	B	351	313	0.14
56	B	278	248	0.37
57	B	109	97	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48113.6 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 42936.6 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/STO-3G

A	B	C
0.10195	0.09204	0.05566

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.805
C2	0.739	1.104	0.978
C3	-0.739	-1.104	0.978
C4	0.000	1.588	-0.313
C5	0.000	-1.588	-0.313
C6	0.320	0.711	-1.566
C7	-0.320	-0.711	-1.566
H8	-0.743	0.482	2.464
H9	0.743	-0.482	2.464
H10	1.738	0.735	0.688
H11	-1.738	-0.735	0.688
H12	0.903	1.969	1.644
H13	-0.903	-1.969	1.644
H14	0.326	2.619	-0.533
H15	-0.326	-2.619	-0.533
H16	-1.090	1.623	-0.142
H17	1.090	-1.623	-0.142
H18	1.417	0.615	-1.655
H19	-1.417	-0.615	-1.655
H20	-0.031	1.243	-2.469
H21	0.031	-1.243	-2.469

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		1.5651	1.5651	2.6474	2.6474	3.4605	3.4605	1.1039	1.1039	2.1930	2.1930	2.1717	2.1717	3.5265	3.5265	2.7588	2.7588	3.7887	3.7887	4.4512	4.4512
C2	1.5651		2.6571	1.5644	3.0755	2.6081	3.2999	2.1894	2.1733	1.1033	3.0990	1.1039	3.5469	2.1796	4.1572	2.2060	2.9685	2.7616	3.8120	3.5344	4.2294
C3	1.5651	2.6571		3.0755	1.5644	3.2999	2.6081	2.1733	2.1894	3.0990	1.1033	3.5469	1.1039	4.1572	2.1796	2.9685	2.2060	3.8120	2.7616	4.2294	3.5344
C4	2.6474	1.5644	3.0755		3.1757	1.5623	2.6380	3.0803	3.5424	2.1795	3.0694	2.1889	4.1588	1.1041	4.2256	1.1036	3.3951	2.1799	2.9425	2.1834	3.5580
C5	2.6474	3.0755	1.5644	3.1757		2.6380	1.5623	3.5424	3.0803	3.0694	2.1795	4.1588	2.1889	4.2256	1.1041	3.3951	1.1036	2.9425	2.1799	3.5580	2.1834
C6	3.4605	2.6081	3.2999	1.5623	2.6380		1.5601	4.1744	4.2243	2.6635	3.3782	3.4968	4.3572	2.1698	3.5467	2.2019	2.8411	1.1042	2.1870	1.1046	2.1717
C7	3.4605	3.2999	2.6081	2.6380	1.5623	1.5601		4.2243	4.1744	3.3782	2.6635	4.3572	3.4968	3.5467	2.1698	2.8411	2.2019	2.1870	1.1042	2.1717	1.1046
H8	1.1039	2.1894	2.1733	3.0803	3.5424	4.1744	4.2243		1.7718	3.0618	2.3715	2.3646	2.5889	3.8336	4.3330	2.8653	3.8181	4.6523	4.3148	5.0417	5.2826
H9	1.1039	2.1733	2.1894	3.5424	3.0803	4.2243	4.1744	1.7718		2.3715	3.0618	2.5889	2.3646	4.3330	3.8336	3.8181	2.8653	4.3148	4.6523	5.2826	5.0417
H10	2.1930	1.1033	3.0990	2.1795	3.0694	2.6635	3.3782	3.0618	2.3715		3.7745	1.7700	3.8986	2.6523	4.1242	3.0776	2.5829	2.3677	4.1550	3.6543	4.0982
H11	2.1930	3.0990	1.1033	3.0694	2.1795	3.3782	2.6635	2.3715	3.0618	3.7745		3.8986	1.7700	4.1242	2.6523	2.5829	3.0776	4.1550	2.3677	4.0982	3.6543
H12	2.1717	1.1039	3.5469	2.1889	4.1588	3.4968	4.3572	2.3646	2.5889	1.7700	3.8986		4.3315	2.3446	5.2252	2.6975	4.0156	3.6025	4.7891	4.2798	5.2906
H13	2.1717	3.5469	1.1039	4.1588	2.1889	4.3572	3.4968	2.5889	2.3646	3.8986	1.7700	4.3315		5.2252	2.3446	4.0156	2.6975	4.7891	3.6025	5.2906	4.2798
H14	3.5265	2.1796	4.1572	1.1041	4.2256	2.1698	3.5467	3.8336	4.3330	2.6523	4.1242	2.3446	5.2252		5.2794	1.7751	4.3284	2.5423	3.8414	2.4021	4.3300
H15	3.5265	4.1572	2.1796	4.2256	1.1041	3.5467	2.1698	4.3330	3.8336	4.1242	2.6523	5.2252	2.3446	5.2794		4.3284	1.7751	3.8414	2.5423	4.3300	2.4021
H16	2.7588	2.2060	2.9685	1.1036	3.3951	2.2019	2.8411	2.8653	3.8181	3.0776	2.5829	2.6975	4.0156	1.7751	4.3284		3.9098	3.0961	2.7213	2.5851	3.8580
H17	2.7588	2.9685	2.2060	3.3951	1.1036	2.8411	2.2019	3.8181	2.8653	2.5829	3.0776	4.0156	2.6975	4.3284	1.7751	3.9098		2.7213	3.0961	3.8580	2.5851
H18	3.7887	2.7616	3.8120	2.1799	2.9425	1.1042	2.1870	4.6523	4.3148	2.3677	4.1550	3.6025	4.7891	2.5423	3.8414	3.0961	2.7213		3.0887	1.7754	2.4565
H19	3.7887	3.8120	2.7616	2.9425	2.1799	2.1870	1.1042	4.3148	4.6523	4.1550	2.3677	4.7891	3.6025	3.8414	2.5423	2.7213	3.0961	3.0887		2.4565	1.7754
H20	4.4512	3.5344	4.2294	2.1834	3.5580	1.1046	2.1717	5.0417	5.2826	3.6543	4.0982	4.2798	5.2906	2.4021	4.3300	2.5851	3.8580	1.7754	2.4565		2.4860
H21	4.4512	4.2294	3.5344	3.5580	2.1834	2.1717	1.1046	5.2826	5.0417	4.0982	3.6543	5.2906	4.2798	4.3300	2.4021	3.8580	2.5851	2.4565	1.7754	2.4860

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.548	C1	C2	H10	109.313
C1	C2	H12	107.655	C1	C3	C5	115.548
C1	C3	H11	109.313	C1	C3	H13	107.655
C2	C1	C3	116.175	C2	C1	H8	109.001
C2	C1	H9	107.774	C2	C4	C6	113.051
C2	C4	H14	108.293	C2	C4	H16	110.362
C3	C1	H8	107.774	C3	C1	H9	109.001
C3	C5	C7	113.051	C3	C5	H15	108.293
C3	C5	H17	110.362	C4	C2	H10	108.331
C4	C2	H12	109.015	C4	C6	C7	115.311
C4	C6	H18	108.445	C4	C6	H20	108.692
C5	C3	H11	108.331	C5	C3	H13	109.015
C5	C7	C6	115.311	C5	C7	H19	108.445
C5	C7	H21	108.692	C6	C4	H14	107.683
C6	C4	H16	110.184	C6	C7	H19	109.148
C6	C7	H21	107.953	C7	C5	H15	107.683
C7	C5	H17	110.184	C7	C6	H18	109.148
C7	C6	H20	107.953	H8	C1	H9	106.735
H10	C2	H12	106.625	H11	C3	H13	106.625
H14	C4	H16	107.034	H15	C5	H17	107.034
H18	C6	H20	106.985	H19	C7	H21	106.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.132
4	C	-0.132
5	C	-0.132
6	C	-0.130
7	C	-0.130
8	H	0.065
9	H	0.065
10	H	0.065
11	H	0.065
12	H	0.066
13	H	0.066
14	H	0.067
15	H	0.067
16	H	0.066
17	H	0.066
18	H	0.064
19	H	0.064
20	H	0.066
21	H	0.066

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	-0.008	0.008
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.991	-0.106	0.000
y	-0.106	-43.270	0.000
z	0.000	0.000	-43.440

Traceless
	x	y	z
x	0.365	-0.106	0.000
y	-0.106	-0.054	0.000
z	0.000	0.000	-0.310

Polar
3z²-r²	-0.621
x²-y²	0.279
xy	-0.106
xz	0.000
yz	0.000

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

	x	y	z
x	5.156	0.196	0.000
y	0.196	5.916	0.000
z	0.000	0.000	6.025

<r²> (average value of r²) Å²

<r²>	231.664
(<r²>)^1/2	15.221

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/STO-3G

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)