CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-273.380965
Energy at 298.15K	-273.397797
HF Energy	-273.380965
Nuclear repulsion energy	329.420806

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3105	2980	0.35
2	A	3100	2976	18.95
3	A	3087	2963	63.48
4	A	3065	2943	16.53
5	A	3059	2936	6.03
6	A	3051	2928	1.68
7	A	3048	2926	18.68
8	A	1563	1501	0.67
9	A	1546	1484	8.45
10	A	1542	1480	1.03
11	A	1539	1477	1.54
12	A	1425	1368	0.00
13	A	1419	1362	0.03
14	A	1397	1341	0.28
15	A	1356	1301	0.22
16	A	1347	1293	0.60
17	A	1268	1217	0.00
18	A	1259	1208	0.18
19	A	1141	1096	0.07
20	A	1085	1041	2.20
21	A	1035	993	0.15
22	A	989	949	2.58
23	A	872	837	1.15
24	A	845	812	2.28
25	A	746	716	0.01
26	A	525	504	0.46
27	A	413	396	0.01
28	A	306	294	0.02
29	A	165	159	0.02
30	B	3117	2992	96.32
31	B	3106	2981	47.90
32	B	3096	2972	47.50
33	B	3086	2962	12.57
34	B	3057	2935	27.06
35	B	3055	2932	22.55
36	B	3044	2922	16.21
37	B	1565	1502	34.47
38	B	1538	1477	10.09
39	B	1537	1475	4.74
40	B	1434	1377	0.23
41	B	1415	1358	0.03
42	B	1398	1342	0.07
43	B	1392	1336	0.43
44	B	1353	1299	0.37
45	B	1264	1213	0.94
46	B	1241	1191	0.65
47	B	1156	1110	0.08
48	B	1068	1025	1.22
49	B	1032	990	0.71
50	B	987	947	3.08
51	B	885	850	1.22
52	B	826	793	5.31
53	B	759	728	3.14
54	B	503	483	0.84
55	B	337	323	0.15
56	B	278	267	0.33
57	B	122	117	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44472.7 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 42689.3 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/3-21G*

A	B	C
0.10598	0.09460	0.05790

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.782
C2	0.751	1.059	0.954
C3	-0.751	-1.059	0.954
C4	0.000	1.554	-0.299
C5	0.000	-1.554	-0.299
C6	0.311	0.702	-1.543
C7	-0.311	-0.702	-1.543
H8	-0.724	0.503	2.437
H9	0.724	-0.503	2.437
H10	1.721	0.654	0.632
H11	-1.721	-0.654	0.632
H12	0.975	1.910	1.612
H13	-0.975	-1.910	1.612
H14	0.307	2.587	-0.511
H15	-0.307	-2.587	-0.511
H16	-1.083	1.575	-0.114
H17	1.083	-1.575	-0.114
H18	1.404	0.610	-1.628
H19	-1.404	-0.610	-1.628
H20	-0.035	1.232	-2.441
H21	0.035	-1.232	-2.441

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		1.5404	1.5404	2.5970	2.5970	3.4123	3.4123	1.0987	1.0987	2.1706	2.1706	2.1510	2.1510	3.4702	3.4702	2.6915	2.6915	3.7378	3.7378	4.3993	4.3993
C2	1.5404		2.5977	1.5422	2.9938	2.5604	3.2348	2.1652	2.1549	1.0989	3.0255	1.0983	3.4970	2.1621	4.0695	2.1838	2.8612	2.7006	3.7549	3.4892	4.1581
C3	1.5404	2.5977		2.9938	1.5422	3.2348	2.5604	2.1549	2.1652	3.0255	1.0989	3.4970	1.0983	4.0695	2.1621	2.8612	2.1838	3.7549	2.7006	4.1581	3.4892
C4	2.5970	1.5422	2.9938		3.1077	1.5397	2.5945	3.0193	3.4990	2.1538	2.9506	2.1742	4.0742	1.0984	4.1576	1.0989	3.3157	2.1513	2.9019	2.1665	3.5147
C5	2.5970	2.9938	1.5422	3.1077		2.5945	1.5397	3.4990	3.0193	2.9506	2.1538	4.0742	2.1742	4.1576	1.0984	3.3157	1.0989	2.9019	2.1513	3.5147	2.1665
C6	3.4123	2.5604	3.2348	1.5397	2.5945		1.5350	4.1176	4.1792	2.5929	3.2712	3.4428	4.2925	2.1494	3.5019	2.1791	2.7965	1.1000	2.1608	1.0992	2.1501
C7	3.4123	3.2348	2.5604	2.5945	1.5397	1.5350		4.1792	4.1176	3.2712	2.5929	4.2925	3.4428	3.5019	2.1494	2.7965	2.1791	2.1608	1.1000	2.1501	1.0992
H8	1.0987	2.1652	2.1549	3.0193	3.4990	4.1176	4.1792		1.7633	3.0429	2.3646	2.3551	2.5627	3.7546	4.2910	2.7899	3.7535	4.5900	4.2697	4.9806	5.2334
H9	1.0987	2.1549	2.1652	3.4990	3.0193	4.1792	4.1176	1.7633		2.3646	3.0429	2.5627	2.3551	4.2910	3.7546	3.7535	2.7899	4.2697	4.5900	5.2334	4.9806
H10	2.1706	1.0989	3.0255	2.1538	2.9506	2.5929	3.2712	3.0429	2.3646		3.6826	1.7587	3.8472	2.6533	3.9909	3.0439	2.4355	2.2832	4.0590	3.5870	3.9810
H11	2.1706	3.0255	1.0989	2.9506	2.1538	3.2712	2.5929	2.3646	3.0429	3.6826		3.8472	1.7587	3.9909	2.6533	2.4355	3.0439	4.0590	2.2832	3.9810	3.5870
H12	2.1510	1.0983	3.4970	2.1742	4.0742	3.4428	4.2925	2.3551	2.5627	1.7587	3.8472		4.2885	2.3254	5.1352	2.7059	3.8898	3.5172	4.7440	4.2315	5.2136
H13	2.1510	3.4970	1.0983	4.0742	2.1742	4.2925	3.4428	2.5627	2.3551	3.8472	1.7587	4.2885		5.1352	2.3254	3.8898	2.7059	4.7440	3.5172	5.2136	4.2315
H14	3.4702	2.1621	4.0695	1.0984	4.1576	2.1494	3.5019	3.7546	4.2910	2.6533	3.9909	2.3254	5.1352		5.2103	1.7651	4.2517	2.5216	3.7947	2.3832	4.2880
H15	3.4702	4.0695	2.1621	4.1576	1.0984	3.5019	2.1494	4.2910	3.7546	3.9909	2.6533	5.1352	2.3254	5.2103		4.2517	1.7651	3.7947	2.5216	4.2880	2.3832
H16	2.6915	2.1838	2.8612	1.0989	3.3157	2.1791	2.7965	2.7899	3.7535	3.0439	2.4355	2.7059	3.8898	1.7651	4.2517		3.8220	3.0673	2.6778	2.5755	3.8141
H17	2.6915	2.8612	2.1838	3.3157	1.0989	2.7965	2.1791	3.7535	2.7899	2.4355	3.0439	3.8898	2.7059	4.2517	1.7651	3.8220		2.6778	3.0673	3.8141	2.5755
H18	3.7378	2.7006	3.7549	2.1513	2.9019	1.1000	2.1608	4.5900	4.2697	2.2832	4.0590	3.5172	4.7440	2.5216	3.7947	3.0673	2.6778		3.0616	1.7662	2.4349
H19	3.7378	3.7549	2.7006	2.9019	2.1513	2.1608	1.1000	4.2697	4.5900	4.0590	2.2832	4.7440	3.5172	3.7947	2.5216	2.6778	3.0673	3.0616		2.4349	1.7662
H20	4.3993	3.4892	4.1581	2.1665	3.5147	1.0992	2.1501	4.9806	5.2334	3.5870	3.9810	4.2315	5.2136	2.3832	4.2880	2.5755	3.8141	1.7662	2.4349		2.4655
H21	4.3993	4.1581	3.4892	3.5147	2.1665	2.1501	1.0992	5.2334	4.9806	3.9810	3.5870	5.2136	4.2315	4.2880	2.3832	3.8141	2.5755	2.4349	1.7662	2.4655

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.804	C1	C2	H10	109.520
C1	C2	H12	108.036	C1	C3	C5	114.804
C1	C3	H11	109.520	C1	C3	H13	108.036
C2	C1	C3	114.956	C2	C1	H8	109.108
C2	C1	H9	108.313	C2	C4	C6	112.359
C2	C4	H14	108.765	C2	C4	H16	110.431
C3	C1	H8	108.313	C3	C1	H9	109.108
C3	C5	C7	112.359	C3	C5	H15	108.765
C3	C5	H17	110.431	C4	C2	H10	108.100
C4	C2	H12	109.712	C4	C6	C7	115.098
C4	C6	H18	108.013	C4	C6	H20	109.232
C5	C3	H11	108.100	C5	C3	H13	109.712
C5	C7	C6	115.098	C5	C7	H19	108.013
C5	C7	H21	109.232	C6	C4	H14	107.959
C6	C4	H16	110.236	C6	C7	H19	109.064
C6	C7	H21	108.278	C7	C5	H15	107.959
C7	C5	H17	110.236	C7	C6	H18	109.064
C7	C6	H20	108.278	H8	C1	H9	106.737
H10	C2	H12	106.343	H11	C3	H13	106.343
H14	C4	H16	106.896	H15	C5	H17	106.896
H18	C6	H20	106.853	H19	C7	H21	106.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.417
2	C	-0.421
3	C	-0.421
4	C	-0.427
5	C	-0.427
6	C	-0.412
7	C	-0.412
8	H	0.210
9	H	0.210
10	H	0.209
11	H	0.209
12	H	0.213
13	H	0.213
14	H	0.213
15	H	0.213
16	H	0.208
17	H	0.208
18	H	0.206
19	H	0.206
20	H	0.210
21	H	0.210

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	-0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.188	-0.076	0.000
y	-0.076	-46.183	0.000
z	0.000	0.000	-46.515

Traceless
	x	y	z
x	0.161	-0.076	0.000
y	-0.076	0.168	0.000
z	0.000	0.000	-0.329

Polar
3z²-r²	-0.659
x²-y²	-0.005
xy	-0.076
xz	0.000
yz	0.000

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

	x	y	z
x	9.049	0.352	0.000
y	0.352	10.293	0.000
z	0.000	0.000	10.582

<r²> (average value of r²) Å²

<r²>	226.588
(<r²>)^1/2	15.053

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: HSEh1PBE/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)