CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-47.971130
Energy at 298.15K	-47.987648
HF Energy	-47.971130
Nuclear repulsion energy	182.480350

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3067	2962	5.07
2	A	3062	2957	30.58
3	A	3048	2944	102.20
4	A	3034	2930	52.08
5	A	3021	2917	17.49
6	A	3015	2912	16.29
7	A	3013	2910	14.14
8	A	1513	1461	0.20
9	A	1494	1443	4.38
10	A	1485	1434	0.38
11	A	1482	1431	0.00
12	A	1395	1347	0.74
13	A	1390	1342	0.76
14	A	1367	1320	2.97
15	A	1304	1260	0.01
16	A	1294	1249	1.81
17	A	1219	1177	0.54
18	A	1206	1165	0.17
19	A	1113	1075	0.03
20	A	1036	1001	0.60
21	A	1012	977	0.01
22	A	944	912	1.91
23	A	833	805	0.02
24	A	820	791	2.61
25	A	725	700	0.02
26	A	503	486	0.19
27	A	386	373	0.00
28	A	299	289	0.01
29	A	169	163	0.01
30	B	3082	2976	243.99
31	B	3067	2962	99.32
32	B	3057	2952	114.95
33	B	3044	2940	15.34
34	B	3022	2919	37.71
35	B	3019	2916	50.79
36	B	3008	2905	21.53
37	B	1504	1452	17.61
38	B	1490	1439	7.51
39	B	1480	1429	1.42
40	B	1387	1340	0.97
41	B	1379	1332	0.62
42	B	1370	1323	1.70
43	B	1337	1291	0.06
44	B	1295	1251	1.72
45	B	1218	1176	0.90
46	B	1188	1147	1.37
47	B	1129	1090	0.29
48	B	1016	981	0.63
49	B	1003	969	0.86
50	B	951	919	2.88
51	B	843	814	0.62
52	B	793	765	5.01
53	B	718	693	2.31
54	B	474	458	0.46
55	B	323	312	0.08
56	B	269	259	0.15
57	B	113	109	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43412.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 41923.0 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 B3LYP/CEP-31G*

A	B	C
0.10202	0.09299	0.05586

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.793
C2	0.724	1.109	0.975
C3	-0.724	-1.109	0.975
C4	0.000	1.590	-0.314
C5	0.000	-1.590	-0.314
C6	0.309	0.711	-1.556
C7	-0.309	-0.711	-1.556
H8	-0.746	0.472	2.459
H9	0.746	-0.472	2.459
H10	1.732	0.758	0.688
H11	-1.732	-0.758	0.688
H12	0.887	1.970	1.649
H13	-0.887	-1.970	1.649
H14	0.337	2.619	-0.540
H15	-0.337	-2.619	-0.540
H16	-1.092	1.653	-0.147
H17	1.092	-1.653	-0.147
H18	1.409	0.628	-1.654
H19	-1.409	-0.628	-1.654
H20	-0.043	1.236	-2.465
H21	0.043	-1.236	-2.465

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		1.5569	1.5569	2.6398	2.6398	3.4380	3.4380	1.1063	1.1063	2.1901	2.1901	2.1659	2.1659	3.5236	3.5236	2.7727	2.7727	3.7766	3.7766	4.4337	4.4337
C2	1.5569		2.6492	1.5546	3.0776	2.5958	3.2844	2.1843	2.1692	1.1058	3.0987	1.1057	3.5405	2.1735	4.1617	2.2027	3.0037	2.7591	3.8052	3.5263	4.2184
C3	1.5569	2.6492		3.0776	1.5546	3.2844	2.5958	2.1692	2.1843	3.0987	1.1058	3.5405	1.1057	4.1617	2.1735	3.0037	2.2027	3.8052	2.7591	4.2184	3.5263
C4	2.6398	1.5546	3.0776		3.1801	1.5532	2.6330	3.0819	3.5358	2.1677	3.0851	2.1874	4.1614	1.1060	4.2285	1.1063	3.4256	2.1695	2.9497	2.1800	3.5515
C5	2.6398	3.0776	1.5546	3.1801		2.6330	1.5532	3.5358	3.0819	3.0851	2.1677	4.1614	2.1874	4.2285	1.1060	3.4256	1.1063	2.9497	2.1695	3.5515	2.1800
C6	3.4380	2.5958	3.2844	1.5532	2.6330		1.5502	4.1590	4.2091	2.6581	3.3710	3.4920	4.3467	2.1623	3.5408	2.1992	2.8606	1.1071	2.1806	1.1068	2.1646
C7	3.4380	3.2844	2.5958	2.6330	1.5532	1.5502		4.2091	4.1590	3.3710	2.6581	4.3467	3.4920	3.5408	2.1623	2.8606	2.1992	2.1806	1.1071	2.1646	1.1068
H8	1.1063	2.1843	2.1692	3.0819	3.5358	4.1590	4.2091		1.7664	3.0598	2.3712	2.3601	2.5776	3.8441	4.3266	2.8821	3.8325	4.6465	4.3093	5.0323	5.2713
H9	1.1063	2.1692	2.1843	3.5358	3.0819	4.2091	4.1590	1.7664		2.3712	3.0598	2.5776	2.3601	4.3266	3.8441	3.8325	2.8821	4.3093	4.6465	5.2713	5.0323
H10	2.1901	1.1058	3.0987	2.1677	3.0851	2.6581	3.3710	3.0598	2.3712		3.7819	1.7629	3.9024	2.6307	4.1464	3.0783	2.6302	2.3681	4.1565	3.6498	4.0952
H11	2.1901	3.0987	1.1058	3.0851	2.1677	3.3710	2.6581	2.3712	3.0598	3.7819		3.9024	1.7629	4.1464	2.6307	2.6302	3.0783	4.1565	2.3681	4.0952	3.6498
H12	2.1659	1.1057	3.5405	2.1874	4.1614	3.4920	4.3467	2.3601	2.5776	1.7629	3.9024		4.3221	2.3482	5.2299	2.6914	4.0490	3.6032	4.7890	4.2808	5.2834
H13	2.1659	3.5405	1.1057	4.1614	2.1874	4.3467	3.4920	2.5776	2.3601	3.9024	1.7629	4.3221		5.2299	2.3482	4.0490	2.6914	4.7890	3.6032	5.2834	4.2808
H14	3.5236	2.1735	4.1617	1.1060	4.2285	2.1623	3.5408	3.8441	4.3266	2.6307	4.1464	2.3482	5.2299		5.2811	1.7690	4.3555	2.5209	3.8513	2.4004	4.3188
H15	3.5236	4.1617	2.1735	4.2285	1.1060	3.5408	2.1623	4.3266	3.8441	4.1464	2.6307	5.2299	2.3482	5.2811		4.3555	1.7690	3.8513	2.5209	4.3188	2.4004
H16	2.7727	2.2027	3.0037	1.1063	3.4256	2.1992	2.8606	2.8821	3.8325	3.0783	2.6302	2.6914	4.0490	1.7690	4.3555		3.9614	3.0944	2.7518	2.5777	3.8732
H17	2.7727	3.0037	2.2027	3.4256	1.1063	2.8606	2.1992	3.8325	2.8821	2.6302	3.0783	4.0490	2.6914	4.3555	1.7690	3.9614		2.7518	3.0944	3.8732	2.5777
H18	3.7766	2.7591	3.8052	2.1695	2.9497	1.1071	2.1806	4.6465	4.3093	2.3681	4.1565	3.6032	4.7890	2.5209	3.8513	3.0944	2.7518		3.0855	1.7705	2.4491
H19	3.7766	3.8052	2.7591	2.9497	2.1695	2.1806	1.1071	4.3093	4.6465	4.1565	2.3681	4.7890	3.6032	3.8513	2.5209	2.7518	3.0944	3.0855		2.4491	1.7705
H20	4.4337	3.5263	4.2184	2.1800	3.5515	1.1068	2.1646	5.0323	5.2713	3.6498	4.0952	4.2808	5.2834	2.4004	4.3188	2.5777	3.8732	1.7705	2.4491		2.4734
H21	4.4337	4.2184	3.5263	3.5515	2.1800	2.1646	1.1068	5.2713	5.0323	4.0952	3.6498	5.2834	4.2808	4.3188	2.4004	3.8732	2.5777	2.4491	1.7705	2.4734

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.072	C1	C2	H10	109.505
C1	C2	H12	107.658	C1	C3	C5	116.072
C1	C3	H11	109.505	C1	C3	H13	107.658
C2	C1	C3	116.593	C2	C1	H8	109.027
C2	C1	H9	107.874	C2	C4	C6	113.284
C2	C4	H14	108.374	C2	C4	H16	110.616
C3	C1	H8	107.874	C3	C1	H9	109.027
C3	C5	C7	113.284	C3	C5	H15	108.374
C3	C5	H17	110.616	C4	C2	H10	107.945
C4	C2	H12	109.461	C4	C6	C7	116.079
C4	C6	H18	108.102	C4	C6	H20	108.925
C5	C3	H11	107.945	C5	C3	H13	109.461
C5	C7	C6	116.079	C5	C7	H19	108.102
C5	C7	H21	108.925	C6	C4	H14	107.622
C6	C4	H16	110.439	C6	C7	H19	109.149
C6	C7	H21	107.946	C7	C5	H15	107.622
C7	C5	H17	110.439	C7	C6	H18	109.149
C7	C6	H20	107.946	H8	C1	H9	105.944
H10	C2	H12	105.721	H11	C3	H13	105.721
H14	C4	H16	106.189	H15	C5	H17	106.189
H18	C6	H20	106.207	H19	C7	H21	106.207

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.309
2	C	-0.288
3	C	-0.288
4	C	-0.226
5	C	-0.226
6	C	-0.285
7	C	-0.285
8	H	0.131
9	H	0.131
10	H	0.122
11	H	0.122
12	H	0.155
13	H	0.155
14	H	0.134
15	H	0.134
16	H	0.141
17	H	0.141
18	H	0.127
19	H	0.127
20	H	0.144
21	H	0.144

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	0.016	0.016
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.341	-0.261	0.000
y	-0.261	-45.880	0.000
z	0.000	0.000	-46.240

Traceless
	x	y	z
x	0.719	-0.261	0.000
y	-0.261	-0.089	0.000
z	0.000	0.000	-0.629

Polar
3z²-r²	-1.259
x²-y²	0.539
xy	-0.261
xz	0.000
yz	0.000

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

	x	y	z
x	9.455	0.497	0.000
y	0.497	11.034	0.000
z	0.000	0.000	11.497

<r²> (average value of r²) Å²

<r²>	192.709
(<r²>)^1/2	13.882

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)