CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-274.882052
Energy at 298.15K	-274.898798
HF Energy	-274.882052
Nuclear repulsion energy	329.475903

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2957	6.64
2	A	3092	2951	26.01
3	A	3085	2944	69.32
4	A	3056	2916	25.72
5	A	3047	2907	3.33
6	A	3044	2905	5.70
7	A	3036	2897	19.35
8	A	1519	1449	0.34
9	A	1502	1433	5.78
10	A	1492	1424	0.01
11	A	1490	1421	0.35
12	A	1411	1347	0.20
13	A	1405	1341	0.96
14	A	1382	1319	2.10
15	A	1324	1263	0.00
16	A	1313	1253	1.50
17	A	1240	1184	0.50
18	A	1226	1170	0.13
19	A	1142	1089	0.09
20	A	1058	1010	0.45
21	A	1039	992	0.00
22	A	968	924	1.77
23	A	859	820	0.01
24	A	849	810	2.12
25	A	752	718	0.03
26	A	519	496	0.29
27	A	399	380	0.00
28	A	308	294	0.01
29	A	173	165	0.01
30	B	3108	2966	104.00
31	B	3097	2955	92.30
32	B	3091	2949	53.23
33	B	3082	2941	9.39
34	B	3049	2909	44.73
35	B	3043	2904	24.77
36	B	3036	2898	24.96
37	B	1511	1442	19.10
38	B	1495	1426	7.86
39	B	1488	1420	0.74
40	B	1405	1341	1.34
41	B	1396	1332	0.27
42	B	1390	1326	1.87
43	B	1355	1293	0.13
44	B	1316	1256	1.43
45	B	1238	1181	0.53
46	B	1212	1157	1.21
47	B	1157	1105	0.39
48	B	1040	992	0.35
49	B	1030	983	0.65
50	B	972	928	2.28
51	B	876	836	0.33
52	B	825	787	3.04
53	B	738	704	1.55
54	B	490	467	0.30
55	B	335	319	0.06
56	B	276	264	0.11
57	B	116	111	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43995.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 41984.8 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 HSEh1PBE/6-31G**

A	B	C
0.10491	0.09545	0.05740

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.769
C2	0.711	1.093	0.962
C3	-0.711	-1.093	0.962
C4	0.000	1.567	-0.309
C5	0.000	-1.567	-0.309
C6	0.301	0.702	-1.535
C7	-0.301	-0.702	-1.535
H8	-0.740	0.465	2.433
H9	0.740	-0.465	2.433
H10	1.713	0.744	0.676
H11	-1.713	-0.744	0.676
H12	0.881	1.947	1.629
H13	-0.881	-1.947	1.629
H14	0.326	2.590	-0.532
H15	-0.326	-2.590	-0.532
H16	-1.085	1.628	-0.143
H17	1.085	-1.628	-0.143
H18	1.393	0.623	-1.635
H19	-1.393	-0.623	-1.635
H20	-0.045	1.223	-2.437
H21	0.045	-1.223	-2.437

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		1.5334	1.5334	2.6030	2.6030	3.3914	3.3914	1.0975	1.0975	2.1635	2.1635	2.1418	2.1418	3.4802	3.4802	2.7356	2.7356	3.7300	3.7300	4.3807	4.3807
C2	1.5334		2.6080	1.5322	3.0330	2.5611	3.2378	2.1590	2.1429	1.0985	3.0546	1.0967	3.4960	2.1503	4.1081	2.1757	2.9607	2.7255	3.7573	3.4851	4.1670
C3	1.5334	2.6080		3.0330	1.5322	3.2378	2.5611	2.1429	2.1590	3.0546	1.0985	3.4960	1.0967	4.1081	2.1503	2.9607	2.1757	3.7573	2.7255	4.1670	3.4851
C4	2.6030	1.5322	3.0330		3.1342	1.5305	2.5963	3.0463	3.4925	2.1405	3.0404	2.1628	4.1088	1.0968	4.1761	1.0992	3.3785	2.1419	2.9146	2.1562	3.5089
C5	2.6030	3.0330	1.5322	3.1342		2.5963	1.5305	3.4925	3.0463	3.0404	2.1405	4.1088	2.1628	4.1761	1.0968	3.3785	1.0992	2.9146	2.1419	3.5089	2.1562
C6	3.3914	2.5611	3.2378	1.5305	2.5963		1.5270	4.1090	4.1593	2.6239	3.3217	3.4496	4.2925	2.1387	3.4981	2.1719	2.8251	1.0997	2.1531	1.0976	2.1406
C7	3.3914	3.2378	2.5611	2.5963	1.5305	1.5270		4.1593	4.1090	3.3217	2.6239	4.2925	3.4496	3.4981	2.1387	2.8251	2.1719	2.1531	1.0997	2.1406	1.0976
H8	1.0975	2.1590	2.1429	3.0463	3.4925	4.1090	4.1593		1.7481	3.0294	2.3440	2.3386	2.5469	3.8002	4.2778	2.8470	3.7877	4.5953	4.2608	4.9773	5.2138
H9	1.0975	2.1429	2.1590	3.4925	3.0463	4.1593	4.1090	1.7481		2.3440	3.0294	2.5469	2.3386	4.2778	3.8002	3.7877	2.8470	4.2608	4.5953	5.2138	4.9773
H10	2.1635	1.0985	3.0546	2.1405	3.0404	2.6239	3.3217	3.0294	2.3440		3.7342	1.7456	3.8570	2.6062	4.0905	3.0461	2.5867	2.3355	4.1054	3.6072	4.0424
H11	2.1635	3.0546	1.0985	3.0404	2.1405	3.3217	2.6239	2.3440	3.0294	3.7342		3.8570	1.7456	4.0905	2.6062	2.5867	3.0461	4.1054	2.3355	4.0424	3.6072
H12	2.1418	1.0967	3.4960	2.1628	4.1088	3.4496	4.2925	2.3386	2.5469	1.7456	3.8570		4.2744	2.3220	5.1687	2.6658	3.9954	3.5586	4.7359	4.2328	5.2231
H13	2.1418	3.4960	1.0967	4.1088	2.1628	4.2925	3.4496	2.5469	2.3386	3.8570	1.7456	4.2744		5.1687	2.3220	3.9954	2.6658	4.7359	3.5586	5.2231	4.2328
H14	3.4802	2.1503	4.1081	1.0968	4.1761	2.1387	3.4981	3.8002	4.2778	2.6062	4.0905	2.3220	5.1687		5.2216	1.7515	4.3038	2.4947	3.8077	2.3745	4.2717
H15	3.4802	4.1081	2.1503	4.1761	1.0968	3.4981	2.1387	4.2778	3.8002	4.0905	2.6062	5.1687	2.3220	5.2216		4.3038	1.7515	3.8077	2.4947	4.2717	2.3745
H16	2.7356	2.1757	2.9607	1.0992	3.3785	2.1719	2.8251	2.8470	3.7877	3.0461	2.5867	2.6658	3.9954	1.7515	4.3038		3.9129	3.0619	2.7182	2.5515	3.8298
H17	2.7356	2.9607	2.1757	3.3785	1.0992	2.8251	2.1719	3.7877	2.8470	2.5867	3.0461	3.9954	2.6658	4.3038	1.7515	3.9129		2.7182	3.0619	3.8298	2.5515
H18	3.7300	2.7255	3.7573	2.1419	2.9146	1.0997	2.1531	4.5953	4.2608	2.3355	4.1054	3.5586	4.7359	2.4947	3.8077	3.0619	2.7182		3.0528	1.7529	2.4229
H19	3.7300	3.7573	2.7255	2.9146	2.1419	2.1531	1.0997	4.2608	4.5953	4.1054	2.3355	4.7359	3.5586	3.8077	2.4947	2.7182	3.0619	3.0528		2.4229	1.7529
H20	4.3807	3.4851	4.1670	2.1562	3.5089	1.0976	2.1406	4.9773	5.2138	3.6072	4.0424	4.2328	5.2231	2.3745	4.2717	2.5515	3.8298	1.7529	2.4229		2.4469
H21	4.3807	4.1670	3.4851	3.5089	2.1562	2.1406	1.0976	5.2138	4.9773	4.0424	3.6072	5.2231	4.2328	4.2717	2.3745	3.8298	2.5515	2.4229	1.7529	2.4469

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.226	C1	C2	H10	109.468
C1	C2	H12	107.891	C1	C3	C5	116.226
C1	C3	H11	109.468	C1	C3	H13	107.891
C2	C1	C3	116.512	C2	C1	H8	109.178
C2	C1	H9	107.929	C2	C4	C6	113.489
C2	C4	H14	108.617	C2	C4	H16	110.467
C3	C1	H8	107.929	C3	C1	H9	109.178
C3	C5	C7	113.489	C3	C5	H15	108.617
C3	C5	H17	110.467	C4	C2	H10	107.775
C4	C2	H12	109.599	C4	C6	C7	116.242
C4	C6	H18	107.926	C4	C6	H20	109.146
C5	C3	H11	107.775	C5	C3	H13	109.599
C5	C7	C6	116.242	C5	C7	H19	107.926
C5	C7	H21	109.146	C6	C4	H14	107.843
C6	C4	H16	110.286	C6	C7	H19	109.030
C6	C7	H21	108.179	C7	C5	H15	107.843
C7	C5	H17	110.286	C7	C6	H18	109.030
C7	C6	H20	108.179	H8	C1	H9	105.579
H10	C2	H12	105.347	H11	C3	H13	105.347
H14	C4	H16	105.799	H15	C5	H17	105.799
H18	C6	H20	105.830	H19	C7	H21	105.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.239
3	C	-0.239
4	C	-0.236
5	C	-0.236
6	C	-0.233
7	C	-0.233
8	H	0.120
9	H	0.120
10	H	0.117
11	H	0.117
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.117
17	H	0.117
18	H	0.116
19	H	0.116
20	H	0.117
21	H	0.117

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.964	-0.089	0.000
y	-0.089	-45.958	0.000
z	0.000	0.000	-46.302

Traceless
	x	y	z
x	0.166	-0.089	0.000
y	-0.089	0.175	0.000
z	0.000	0.000	-0.341

Polar
3z²-r²	-0.682
x²-y²	-0.006
xy	-0.089
xz	0.000
yz	0.000

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

	x	y	z
x	9.699	0.363	0.000
y	0.363	11.011	0.000
z	0.000	0.000	11.328

<r²> (average value of r²) Å²

<r²>	227.435
(<r²>)^1/2	15.081

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)