CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-275.088832
Energy at 298.15K	-275.105537
HF Energy	-275.088832
Nuclear repulsion energy	328.685635

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	2950	6.25
2	A	3077	2944	25.93
3	A	3069	2936	81.85
4	A	3046	2914	26.27
5	A	3037	2905	3.36
6	A	3033	2901	5.89
7	A	3027	2896	20.18
8	A	1535	1468	0.28
9	A	1518	1453	5.20
10	A	1509	1444	0.01
11	A	1507	1442	0.33
12	A	1418	1357	0.38
13	A	1411	1349	1.65
14	A	1391	1331	2.50
15	A	1329	1272	0.00
16	A	1320	1263	1.52
17	A	1245	1191	0.56
18	A	1232	1178	0.13
19	A	1139	1089	0.06
20	A	1063	1017	0.47
21	A	1035	990	0.01
22	A	968	926	1.79
23	A	858	821	0.40
24	A	845	809	1.69
25	A	747	715	0.03
26	A	519	496	0.29
27	A	395	378	0.00
28	A	307	294	0.01
29	A	172	165	0.01
30	B	3093	2959	128.31
31	B	3082	2949	91.03
32	B	3075	2942	66.37
33	B	3066	2933	10.66
34	B	3037	2906	38.96
35	B	3033	2902	26.54
36	B	3026	2895	23.60
37	B	1528	1462	18.08
38	B	1512	1446	7.13
39	B	1505	1440	0.73
40	B	1412	1351	2.75
41	B	1402	1342	0.17
42	B	1396	1336	1.84
43	B	1366	1306	0.13
44	B	1322	1265	1.45
45	B	1243	1189	0.64
46	B	1216	1163	1.28
47	B	1156	1106	0.27
48	B	1041	996	0.56
49	B	1028	984	0.45
50	B	972	930	2.36
51	B	876	838	0.41
52	B	824	788	2.95
53	B	741	708	1.55
54	B	489	468	0.34
55	B	334	319	0.07
56	B	274	263	0.11
57	B	113	109	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43997.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 42092.6 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 B3PW91/6-31G*

A	B	C
0.10424	0.09507	0.05704

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.772
C2	0.709	1.100	0.966
C3	-0.709	-1.100	0.966
C4	0.000	1.573	-0.312
C5	0.000	-1.573	-0.312
C6	0.302	0.703	-1.539
C7	-0.302	-0.703	-1.539
H8	-0.743	0.462	2.437
H9	0.743	-0.462	2.437
H10	1.715	0.757	0.685
H11	-1.715	-0.757	0.685
H12	0.869	1.956	1.634
H13	-0.869	-1.956	1.634
H14	0.331	2.596	-0.536
H15	-0.331	-2.596	-0.536
H16	-1.086	1.638	-0.148
H17	1.086	-1.638	-0.148
H18	1.395	0.625	-1.639
H19	-1.395	-0.625	-1.639
H20	-0.046	1.224	-2.442
H21	0.046	-1.224	-2.442

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		1.5371	1.5371	2.6108	2.6108	3.3980	3.3980	1.0987	1.0987	2.1672	2.1672	2.1451	2.1451	3.4894	3.4894	2.7475	2.7475	3.7381	3.7381	4.3883	4.3883
C2	1.5371		2.6172	1.5355	3.0461	2.5680	3.2472	2.1628	2.1461	1.0994	3.0665	1.0981	3.5040	2.1531	4.1225	2.1796	2.9799	2.7353	3.7665	3.4922	4.1775
C3	1.5371	2.6172		3.0461	1.5355	3.2472	2.5680	2.1461	2.1628	3.0665	1.0994	3.5040	1.0981	4.1225	2.1531	2.9799	2.1796	3.7665	2.7353	4.1775	3.4922
C4	2.6108	1.5355	3.0461		3.1458	1.5339	2.6033	3.0558	3.4996	2.1447	3.0601	2.1654	4.1227	1.0982	4.1878	1.1001	3.3936	2.1464	2.9221	2.1589	3.5161
C5	2.6108	3.0461	1.5355	3.1458		2.6033	1.5339	3.4996	3.0558	3.0601	2.1447	4.1227	2.1654	4.1878	1.0982	3.3936	1.1001	2.9221	2.1464	3.5161	2.1589
C6	3.3980	2.5680	3.2472	1.5339	2.6033		1.5305	4.1172	4.1660	2.6352	3.3383	3.4581	4.3024	2.1419	3.5055	2.1757	2.8339	1.1007	2.1571	1.0990	2.1438
C7	3.3980	3.2472	2.5680	2.6033	1.5339	1.5305		4.1660	4.1172	3.3383	2.6352	4.3024	3.4581	3.5055	2.1419	2.8339	2.1757	2.1571	1.1007	2.1438	1.0990
H8	1.0987	2.1628	2.1461	3.0558	3.4996	4.1172	4.1660		1.7500	3.0326	2.3454	2.3397	2.5513	3.8133	4.2848	2.8600	3.7994	4.6053	4.2684	4.9864	5.2215
H9	1.0987	2.1461	2.1628	3.4996	3.0558	4.1660	4.1172	1.7500		2.3454	3.0326	2.5513	2.3397	4.2848	3.8133	3.7994	2.8600	4.2684	4.6053	5.2215	4.9864
H10	2.1672	1.0994	3.0665	2.1447	3.0601	2.6352	3.3383	3.0326	2.3454		3.7495	1.7476	3.8655	2.6052	4.1133	3.0519	2.6129	2.3498	4.1212	3.6186	4.0606
H11	2.1672	3.0665	1.0994	3.0601	2.1447	3.3383	2.6352	2.3454	3.0326	3.7495		3.8655	1.7476	4.1133	2.6052	2.6129	3.0519	4.1212	2.3498	4.0606	3.6186
H12	2.1451	1.0981	3.5040	2.1654	4.1227	3.4581	4.3024	2.3397	2.5513	1.7476	3.8655		4.2813	2.3258	5.1838	2.6644	4.0178	3.5727	4.7438	4.2410	5.2351
H13	2.1451	3.5040	1.0981	4.1227	2.1654	4.3024	3.4581	2.5513	2.3397	3.8655	1.7476	4.2813		5.1838	2.3258	4.0178	2.6644	4.7438	3.5727	5.2351	4.2410
H14	3.4894	2.1531	4.1225	1.0982	4.1878	2.1419	3.5055	3.8133	4.2848	2.6052	4.1133	2.3258	5.1838		5.2336	1.7535	4.3182	2.4968	3.8168	2.3779	4.2784
H15	3.4894	4.1225	2.1531	4.1878	1.0982	3.5055	2.1419	4.2848	3.8133	4.1133	2.6052	5.1838	2.3258	5.2336		4.3182	1.7535	3.8168	2.4968	4.2784	2.3779
H16	2.7475	2.1796	2.9799	1.1001	3.3936	2.1757	2.8339	2.8600	3.7994	3.0519	2.6129	2.6644	4.0178	1.7535	4.3182		3.9307	3.0668	2.7278	2.5524	3.8387
H17	2.7475	2.9799	2.1796	3.3936	1.1001	2.8339	2.1757	3.7994	2.8600	2.6129	3.0519	4.0178	2.6644	4.3182	1.7535	3.9307		2.7278	3.0668	3.8387	2.5524
H18	3.7381	2.7353	3.7665	2.1464	2.9221	1.1007	2.1571	4.6053	4.2684	2.3498	4.1212	3.5727	4.7438	2.4968	3.8168	3.0668	2.7278		3.0571	1.7547	2.4256
H19	3.7381	3.7665	2.7353	2.9221	2.1464	2.1571	1.1007	4.2684	4.6053	4.1212	2.3498	4.7438	3.5727	3.8168	2.4968	2.7278	3.0668	3.0571		2.4256	1.7547
H20	4.3883	3.4922	4.1775	2.1589	3.5161	1.0990	2.1438	4.9864	5.2215	3.6186	4.0606	4.2410	5.2351	2.3779	4.2784	2.5524	3.8387	1.7547	2.4256		2.4501
H21	4.3883	4.1775	3.4922	3.5161	2.1589	2.1438	1.0990	5.2215	4.9864	4.0606	3.6186	5.2351	4.2410	4.2784	2.3779	3.8387	2.5524	2.4256	1.7547	2.4501

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.356	C1	C2	H10	109.446
C1	C2	H12	107.817	C1	C3	C5	116.356
C1	C3	H11	109.446	C1	C3	H13	107.817
C2	C1	C3	116.715	C2	C1	H8	109.143
C2	C1	H9	107.856	C2	C4	C6	113.579
C2	C4	H14	108.534	C2	C4	H16	110.491
C3	C1	H8	107.856	C3	C1	H9	109.143
C3	C5	C7	113.579	C3	C5	H15	108.534
C3	C5	H17	110.491	C4	C2	H10	107.820
C4	C2	H12	109.495	C4	C6	C7	116.325
C4	C6	H18	107.991	C4	C6	H20	109.048
C5	C3	H11	107.820	C5	C3	H13	109.495
C5	C7	C6	116.325	C5	C7	H19	107.991
C5	C7	H21	109.048	C6	C4	H14	107.778
C6	C4	H16	110.299	C6	C7	H19	109.040
C6	C7	H21	108.114	C7	C5	H15	107.778
C7	C5	H17	110.299	C7	C6	H18	109.040
C7	C6	H20	108.114	H8	C1	H9	105.575
H10	C2	H12	105.362	H11	C3	H13	105.362
H14	C4	H16	105.810	H15	C5	H17	105.810
H18	C6	H20	105.829	H19	C7	H21	105.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	-0.313
3	C	-0.313
4	C	-0.309
5	C	-0.309
6	C	-0.309
7	C	-0.309
8	H	0.156
9	H	0.156
10	H	0.154
11	H	0.154
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.155
17	H	0.155
18	H	0.152
19	H	0.152
20	H	0.155
21	H	0.155

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	0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.799	-0.107	0.000
y	-0.107	-45.876	0.000
z	0.000	0.000	-46.211

Traceless
	x	y	z
x	0.245	-0.107	0.000
y	-0.107	0.129	0.000
z	0.000	0.000	-0.374

Polar
3z²-r²	-0.748
x²-y²	0.078
xy	-0.107
xz	0.000
yz	0.000

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

	x	y	z
x	9.619	0.353	0.000
y	0.353	10.910	0.000
z	0.000	0.000	11.210

<r²> (average value of r²) Å²

<r²>	228.468
(<r²>)^1/2	15.115

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)