CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-271.627303
Energy at 298.15K	-271.643821
HF Energy	-271.627303
Nuclear repulsion energy	326.902568

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3088	0.55
2	A	3496	3084	1.18
3	A	3488	3077	2.26
4	A	3393	2993	1.28
5	A	3389	2990	4.07
6	A	3387	2988	1.13
7	A	3385	2986	5.00
8	A	1709	1507	0.09
9	A	1695	1496	1.30
10	A	1686	1488	0.02
11	A	1682	1484	0.05
12	A	1566	1381	1.07
13	A	1560	1377	0.21
14	A	1529	1349	8.15
15	A	1436	1267	0.63
16	A	1423	1256	1.78
17	A	1350	1190	0.76
18	A	1339	1181	0.05
19	A	1236	1091	0.05
20	A	1160	1023	0.87
21	A	1131	998	0.01
22	A	1055	931	1.98
23	A	941	830	0.01
24	A	927	818	3.76
25	A	814	718	0.01
26	A	554	488	0.49
27	A	406	358	0.00
28	A	316	279	0.04
29	A	172	152	0.03
30	B	3506	3093	10.41
31	B	3500	3088	2.11
32	B	3494	3082	2.90
33	B	3489	3078	1.25
34	B	3390	2991	7.70
35	B	3389	2990	7.38
36	B	3383	2985	4.24
37	B	1697	1497	4.86
38	B	1689	1490	2.78
39	B	1681	1483	1.66
40	B	1556	1373	0.61
41	B	1549	1367	4.94
42	B	1537	1356	3.51
43	B	1492	1316	0.05
44	B	1424	1256	0.86
45	B	1350	1191	1.03
46	B	1325	1169	1.12
47	B	1257	1109	0.26
48	B	1142	1008	0.59
49	B	1127	994	0.56
50	B	1058	934	4.18
51	B	957	844	1.29
52	B	898	793	5.53
53	B	809	714	2.87
54	B	514	453	1.82
55	B	355	314	0.18
56	B	283	249	0.47
57	B	113	100	0.00

Unscaled Zero Point Vibrational Energy (zpe) 48846.8 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 43087.7 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 PBE1PBE/STO-3G

A	B	C
0.10372	0.09341	0.05664

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.791
C2	0.737	1.090	0.968
C3	-0.737	-1.090	0.968
C4	0.000	1.573	-0.309
C5	0.000	-1.573	-0.309
C6	0.317	0.706	-1.554
C7	-0.317	-0.706	-1.554
H8	-0.739	0.484	2.448
H9	0.739	-0.484	2.448
H10	1.729	0.715	0.674
H11	-1.729	-0.715	0.674
H12	0.911	1.951	1.632
H13	-0.911	-1.951	1.632
H14	0.322	2.603	-0.527
H15	-0.322	-2.603	-0.527
H16	-1.086	1.605	-0.135
H17	1.086	-1.605	-0.135
H18	1.410	0.611	-1.642
H19	-1.410	-0.611	-1.642
H20	-0.033	1.236	-2.454
H21	0.033	-1.236	-2.454

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		1.5521	1.5521	2.6239	2.6239	3.4336	3.4336	1.1007	1.1007	2.1795	2.1795	2.1590	2.1590	3.5002	3.5002	2.7323	2.7323	3.7618	3.7618	4.4214	4.4214
C2	1.5521		2.6318	1.5519	3.0437	2.5857	3.2707	2.1765	2.1605	1.1001	3.0706	1.1006	3.5219	2.1673	4.1221	2.1925	2.9326	2.7379	3.7840	3.5105	4.1971
C3	1.5521	2.6318		3.0437	1.5519	3.2707	2.5857	2.1605	2.1765	3.0706	1.1001	3.5219	1.1006	4.1221	2.1673	2.9326	2.1925	3.7840	2.7379	4.1971	3.5105
C4	2.6239	1.5519	3.0437		3.1454	1.5498	2.6158	3.0553	3.5184	2.1658	3.0316	2.1770	4.1244	1.1008	4.1934	1.1003	3.3626	2.1659	2.9213	2.1711	3.5342
C5	2.6239	3.0437	1.5519	3.1454		2.6158	1.5498	3.5184	3.0553	3.0316	2.1658	4.1244	2.1770	4.1934	1.1008	3.3626	1.1003	2.9213	2.1659	3.5342	2.1711
C6	3.4336	2.5857	3.2707	1.5498	2.6158		1.5475	4.1453	4.1969	2.6378	3.3420	3.4714	4.3259	2.1569	3.5226	2.1886	2.8188	1.1010	2.1735	1.1013	2.1591
C7	3.4336	3.2707	2.5857	2.6158	1.5498	1.5475		4.1969	4.1453	3.3420	2.6378	4.3259	3.4714	3.5226	2.1569	2.8188	2.1886	2.1735	1.1010	2.1591	1.1013
H8	1.1007	2.1765	2.1605	3.0553	3.5184	4.1453	4.1969		1.7659	3.0483	2.3598	2.3540	2.5738	3.8035	4.3074	2.8375	3.7903	4.6224	4.2876	5.0095	5.2521
H9	1.1007	2.1605	2.1765	3.5184	3.0553	4.1969	4.1453	1.7659		2.3598	3.0483	2.5738	2.3540	4.3074	3.8035	3.7903	2.8375	4.2876	4.6224	5.2521	5.0095
H10	2.1795	1.1001	3.0706	2.1658	3.0316	2.6378	3.3420	3.0483	2.3598		3.7424	1.7640	3.8726	2.6430	4.0811	3.0611	2.5399	2.3403	4.1204	3.6272	4.0579
H11	2.1795	3.0706	1.1001	3.0316	2.1658	3.3420	2.6378	2.3598	3.0483	3.7424		3.8726	1.7640	4.0811	2.6430	2.5399	3.0611	4.1204	2.3403	4.0579	3.6272
H12	2.1590	1.1006	3.5219	2.1770	4.1244	3.4714	4.3259	2.3540	2.5738	1.7640	3.8726		4.3062	2.3308	5.1877	2.6888	3.9741	3.5723	4.7612	4.2533	5.2551
H13	2.1590	3.5219	1.1006	4.1244	2.1770	4.3259	3.4714	2.5738	2.3540	3.8726	1.7640	4.3062		5.1877	2.3308	3.9741	2.6888	4.7612	3.5723	5.2551	4.2533
H14	3.5002	2.1673	4.1221	1.1008	4.1934	2.1569	3.5226	3.8035	4.3074	2.6430	4.0811	2.3308	5.1877		5.2449	1.7693	4.2944	2.5290	3.8170	2.3884	4.3049
H15	3.5002	4.1221	2.1673	4.1934	1.1008	3.5226	2.1569	4.3074	3.8035	4.0811	2.6430	5.1877	2.3308	5.2449		4.2944	1.7693	3.8170	2.5290	4.3049	2.3884
H16	2.7323	2.1925	2.9326	1.1003	3.3626	2.1886	2.8188	2.8375	3.7903	3.0611	2.5399	2.6888	3.9741	1.7693	4.2944		3.8757	3.0807	2.6995	2.5732	3.8341
H17	2.7323	2.9326	2.1925	3.3626	1.1003	2.8188	2.1886	3.7903	2.8375	2.5399	3.0611	3.9741	2.6888	4.2944	1.7693	3.8757		2.6995	3.0807	3.8341	2.5732
H18	3.7618	2.7379	3.7840	2.1659	2.9213	1.1010	2.1735	4.6224	4.2876	2.3403	4.1204	3.5723	4.7612	2.5290	3.8170	3.0807	2.6995		3.0735	1.7696	2.4427
H19	3.7618	3.7840	2.7379	2.9213	2.1659	2.1735	1.1010	4.2876	4.6224	4.1204	2.3403	4.7612	3.5723	3.8170	2.5290	2.6995	3.0807	3.0735		2.4427	1.7696
H20	4.4214	3.5105	4.1971	2.1711	3.5342	1.1013	2.1591	5.0095	5.2521	3.6272	4.0579	4.2533	5.2551	2.3884	4.3049	2.5732	3.8341	1.7696	2.4427		2.4733
H21	4.4214	4.1971	3.5105	3.5342	2.1711	2.1591	1.1013	5.2521	5.0095	4.0579	3.6272	5.2551	4.2533	4.3049	2.3884	3.8341	2.5732	2.4427	1.7696	2.4733

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.414	C1	C2	H10	109.335
C1	C2	H12	107.739	C1	C3	C5	115.414
C1	C3	H11	109.335	C1	C3	H13	107.739
C2	C1	C3	115.947	C2	C1	H8	109.073
C2	C1	H9	107.849	C2	C4	C6	112.954
C2	C4	H14	108.380	C2	C4	H16	110.361
C3	C1	H8	107.849	C3	C1	H9	109.073
C3	C5	C7	112.954	C3	C5	H15	108.380
C3	C5	H17	110.361	C4	C2	H10	108.305
C4	C2	H12	109.136	C4	C6	C7	115.251
C4	C6	H18	108.399	C4	C6	H20	108.783
C5	C3	H11	108.305	C5	C3	H13	109.136
C5	C7	C6	115.251	C5	C7	H19	108.399
C5	C7	H21	108.783	C6	C4	H14	107.729
C6	C4	H16	110.197	C6	C7	H19	109.139
C6	C7	H21	108.019	C7	C5	H15	107.729
C7	C5	H17	110.197	C7	C6	H18	109.139
C7	C6	H20	108.019	H8	C1	H9	106.678
H10	C2	H12	106.561	H11	C3	H13	106.561
H14	C4	H16	106.991	H15	C5	H17	106.991
H18	C6	H20	106.942	H19	C7	H21	106.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.142
2	C	-0.142
3	C	-0.142
4	C	-0.143
5	C	-0.143
6	C	-0.141
7	C	-0.141
8	H	0.071
9	H	0.071
10	H	0.070
11	H	0.070
12	H	0.072
13	H	0.072
14	H	0.072
15	H	0.072
16	H	0.072
17	H	0.072
18	H	0.069
19	H	0.069
20	H	0.071
21	H	0.071

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	-42.791	-0.111	0.000
y	-0.111	-43.088	0.000
z	0.000	0.000	-43.264

Traceless
	x	y	z
x	0.385	-0.111	0.000
y	-0.111	-0.060	0.000
z	0.000	0.000	-0.325

Polar
3z²-r²	-0.649
x²-y²	0.297
xy	-0.111
xz	0.000
yz	0.000

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

	x	y	z
x	5.012	0.173	0.000
y	0.173	5.686	0.000
z	0.000	0.000	5.782

<r²> (average value of r²) Å²

<r²>	228.286
(<r²>)^1/2	15.109

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBE1PBE/STO-3G

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: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)