CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-275.174436
Energy at 298.15K	-275.191229
HF Energy	-275.174436
Nuclear repulsion energy	329.385399

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	2957	6.56
2	A	3080	2946	43.36
3	A	3074	2941	68.90
4	A	3049	2916	22.41
5	A	3038	2906	2.67
6	A	3035	2903	13.66
7	A	3024	2893	16.73
8	A	1513	1447	0.38
9	A	1500	1435	8.14
10	A	1488	1424	0.02
11	A	1485	1421	0.24
12	A	1408	1347	0.00
13	A	1403	1342	0.49
14	A	1387	1326	0.53
15	A	1322	1265	0.04
16	A	1313	1256	1.56
17	A	1243	1189	0.30
18	A	1232	1178	0.10
19	A	1138	1088	0.02
20	A	1061	1015	0.61
21	A	1034	989	0.02
22	A	967	925	1.87
23	A	858	821	0.14
24	A	845	809	2.21
25	A	744	711	0.02
26	A	517	494	0.19
27	A	403	385	0.00
28	A	311	297	0.00
29	A	171	164	0.00
30	B	3096	2962	117.20
31	B	3086	2951	129.68
32	B	3079	2946	39.72
33	B	3070	2936	10.94
34	B	3042	2909	48.60
35	B	3034	2902	27.02
36	B	3026	2894	28.28
37	B	1507	1441	25.12
38	B	1489	1424	8.19
39	B	1485	1420	1.88
40	B	1404	1343	0.36
41	B	1397	1336	0.18
42	B	1388	1328	0.30
43	B	1359	1300	0.20
44	B	1320	1263	0.78
45	B	1238	1184	0.67
46	B	1214	1161	0.99
47	B	1153	1103	0.27
48	B	1043	998	0.52
49	B	1029	984	0.61
50	B	970	928	2.83
51	B	874	836	0.41
52	B	821	785	3.52
53	B	736	704	1.60
54	B	496	474	0.36
55	B	338	323	0.03
56	B	272	260	0.09
57	B	119	114	0.02

Unscaled Zero Point Vibrational Energy (zpe) 43910.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 41999.9 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 wB97X-D/6-311G**

A	B	C
0.10505	0.09515	0.05740

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.770
C2	0.713	1.096	0.966
C3	-0.713	-1.096	0.966
C4	0.000	1.562	-0.311
C5	0.000	-1.562	-0.311
C6	0.312	0.700	-1.540
C7	-0.312	-0.700	-1.540
H8	-0.738	0.466	2.431
H9	0.738	-0.466	2.431
H10	1.719	0.759	0.690
H11	-1.719	-0.759	0.690
H12	0.866	1.947	1.636
H13	-0.866	-1.947	1.636
H14	0.311	2.587	-0.536
H15	-0.311	-2.587	-0.536
H16	-1.084	1.609	-0.146
H17	1.084	-1.609	-0.146
H18	1.398	0.591	-1.629
H19	-1.398	-0.591	-1.629
H20	-0.028	1.209	-2.447
H21	0.028	-1.209	-2.447

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		1.5343	1.5343	2.6024	2.6024	3.3969	3.3969	1.0956	1.0956	2.1672	2.1672	2.1351	2.1351	3.4794	3.4794	2.7267	2.7267	3.7220	3.7220	4.3869	4.3869
C2	1.5343		2.6140	1.5355	3.0339	2.5683	3.2484	2.1559	2.1419	1.0969	3.0705	1.0940	3.4926	2.1543	4.1072	2.1744	2.9480	2.7308	3.7461	3.4946	4.1749
C3	1.5343	2.6140		3.0339	1.5355	3.2484	2.5683	2.1419	2.1559	3.0705	1.0969	3.4926	1.0940	4.1072	2.1543	2.9480	2.1744	3.7461	2.7308	4.1749	3.4946
C4	2.6024	1.5355	3.0339		3.1244	1.5325	2.5928	3.0446	3.4905	2.1458	3.0570	2.1656	4.1057	1.0946	4.1673	1.0973	3.3553	2.1521	2.8857	2.1649	3.4986
C5	2.6024	3.0339	1.5355	3.1244		2.5928	1.5325	3.4905	3.0446	3.0570	2.1458	4.1057	2.1656	4.1673	1.0946	3.3553	1.0973	2.8857	2.1521	3.4986	2.1649
C6	3.3969	2.5683	3.2484	1.5325	2.5928		1.5324	4.1141	4.1607	2.6375	3.3501	3.4563	4.2984	2.1378	3.4933	2.1713	2.8051	1.0955	2.1444	1.0946	2.1324
C7	3.3969	3.2484	2.5683	2.5928	1.5325	1.5324		4.1607	4.1141	3.3501	2.6375	4.2984	3.4563	3.4933	2.1378	2.8051	2.1713	2.1444	1.0955	2.1324	1.0946
H8	1.0956	2.1559	2.1419	3.0446	3.4905	4.1141	4.1607		1.7464	3.0260	2.3441	2.3234	2.5444	3.7953	4.2791	2.8408	3.7778	4.5895	4.2471	4.9855	5.2148
H9	1.0956	2.1419	2.1559	3.4905	3.0446	4.1607	4.1141	1.7464		2.3441	3.0260	2.5444	2.3234	4.2791	3.7953	3.7778	2.8408	4.2471	4.5895	5.2148	4.9855
H10	2.1672	1.0969	3.0705	2.1458	3.0570	2.6375	3.3501	3.0260	2.3441		3.7582	1.7423	3.8596	2.6131	4.1014	3.0462	2.5902	2.3468	4.1129	3.6193	4.0709
H11	2.1672	3.0705	1.0969	3.0570	2.1458	3.3501	2.6375	2.3441	3.0260	3.7582		3.8596	1.7423	4.1014	2.6131	2.5902	3.0462	4.1129	2.3468	4.0709	3.6193
H12	2.1351	1.0940	3.4926	2.1656	4.1057	3.4563	4.2984	2.3234	2.5444	1.7423	3.8596		4.2618	2.3307	5.1636	2.6629	3.9837	3.5747	4.7143	4.2445	5.2280
H13	2.1351	3.4926	1.0940	4.1057	2.1656	4.2984	3.4563	2.5444	2.3234	3.8596	1.7423	4.2618		5.1636	2.3307	3.9837	2.6629	4.7143	3.5747	5.2280	4.2445
H14	3.4794	2.1543	4.1072	1.0946	4.1673	2.1378	3.4933	3.7953	4.2791	2.6131	4.1014	2.3307	5.1636		5.2121	1.7480	4.2845	2.5217	3.7711	2.3812	4.2597
H15	3.4794	4.1072	2.1543	4.1673	1.0946	3.4933	2.1378	4.2791	3.7953	4.1014	2.6131	5.1636	2.3307	5.2121		4.2845	1.7480	3.7711	2.5217	4.2597	2.3812
H16	2.7267	2.1744	2.9480	1.0973	3.3553	2.1713	2.8051	2.8408	3.7778	3.0462	2.5902	2.6629	3.9837	1.7480	4.2845		3.8799	3.0646	2.6716	2.5628	3.8040
H17	2.7267	2.9480	2.1744	3.3553	1.0973	2.8051	2.1713	3.7778	2.8408	2.5902	3.0462	3.9837	2.6629	4.2845	1.7480	3.8799		2.6716	3.0646	3.8040	2.5628
H18	3.7220	2.7308	3.7461	2.1521	2.8857	1.0955	2.1444	4.5895	4.2471	2.3468	4.1129	3.5747	4.7143	2.5217	3.7711	3.0646	2.6716		3.0359	1.7566	2.4055
H19	3.7220	3.7461	2.7308	2.8857	2.1521	2.1444	1.0955	4.2471	4.5895	4.1129	2.3468	4.7143	3.5747	3.7711	2.5217	2.6716	3.0646	3.0359		2.4055	1.7566
H20	4.3869	3.4946	4.1749	2.1649	3.4986	1.0946	2.1324	4.9855	5.2148	3.6193	4.0709	4.2445	5.2280	2.3812	4.2597	2.5628	3.8040	1.7566	2.4055		2.4182
H21	4.3869	4.1749	3.4946	3.4986	2.1649	2.1324	1.0946	5.2148	4.9855	4.0709	3.6193	5.2280	4.2445	4.2597	2.3812	3.8040	2.5628	2.4055	1.7566	2.4182

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.931	C1	C2	H10	109.787
C1	C2	H12	107.467	C1	C3	C5	115.931
C1	C3	H11	109.787	C1	C3	H13	107.467
C2	C1	C3	116.829	C2	C1	H8	108.981
C2	C1	H9	107.901	C2	C4	C6	113.673
C2	C4	H14	108.835	C2	C4	H16	110.246
C3	C1	H8	107.901	C3	C1	H9	108.981
C3	C5	C7	113.673	C3	C5	H15	108.835
C3	C5	H17	110.246	C4	C2	H10	108.049
C4	C2	H12	109.748	C4	C6	C7	115.551
C4	C6	H18	108.816	C4	C6	H20	109.864
C5	C3	H11	108.049	C5	C3	H13	109.748
C5	C7	C6	115.551	C5	C7	H19	108.816
C5	C7	H21	109.864	C6	C4	H14	107.758
C6	C4	H16	110.205	C6	C7	H19	108.224
C6	C7	H21	107.358	C7	C5	H15	107.758
C7	C5	H17	110.205	C7	C6	H18	108.224
C7	C6	H20	107.358	H8	C1	H9	105.698
H10	C2	H12	105.353	H11	C3	H13	105.353
H14	C4	H16	105.780	H15	C5	H17	105.780
H18	C6	H20	106.660	H19	C7	H21	106.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.208
2	C	-0.249
3	C	-0.249
4	C	-0.243
5	C	-0.243
6	C	-0.224
7	C	-0.224
8	H	0.118
9	H	0.118
10	H	0.114
11	H	0.114
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.115
17	H	0.115
18	H	0.112
19	H	0.112
20	H	0.119
21	H	0.119

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	-0.006	0.006
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.667	-0.132	0.000
y	-0.132	-46.615	0.000
z	0.000	0.000	-47.069

Traceless
	x	y	z
x	0.175	-0.132	0.000
y	-0.132	0.253	0.000
z	0.000	0.000	-0.428

Polar
3z²-r²	-0.856
x²-y²	-0.052
xy	-0.132
xz	0.000
yz	0.000

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

	x	y	z
x	10.414	0.386	0.000
y	0.386	11.688	0.000
z	0.000	0.000	12.098

<r²> (average value of r²) Å²

<r²>	227.878
(<r²>)^1/2	15.096

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)