CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-273.300879
Energy at 298.15K	-273.317469
HF Energy	-273.300879
Nuclear repulsion energy	326.867458

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3012	2985	0.29
2	A	3008	2980	19.93
3	A	2994	2967	68.19
4	A	2974	2947	16.64
5	A	2967	2940	6.56
6	A	2960	2933	1.20
7	A	2957	2930	20.06
8	A	1517	1503	0.58
9	A	1500	1486	6.15
10	A	1495	1481	1.21
11	A	1492	1479	1.50
12	A	1376	1364	0.39
13	A	1370	1358	0.00
14	A	1349	1337	0.11
15	A	1311	1299	0.09
16	A	1303	1291	0.60
17	A	1225	1214	0.01
18	A	1214	1203	0.12
19	A	1100	1090	0.07
20	A	1047	1038	1.79
21	A	998	989	0.14
22	A	951	943	2.43
23	A	842	834	1.12
24	A	816	809	2.06
25	A	721	715	0.01
26	A	507	502	0.47
27	A	398	394	0.01
28	A	296	293	0.02
29	A	159	158	0.02
30	B	3025	2998	106.96
31	B	3014	2986	49.45
32	B	3003	2976	50.72
33	B	2993	2965	13.56
34	B	2966	2939	27.70
35	B	2963	2936	22.20
36	B	2953	2926	16.65
37	B	1517	1503	29.02
38	B	1492	1478	9.21
39	B	1490	1476	3.47
40	B	1385	1372	0.54
41	B	1365	1352	0.04
42	B	1349	1337	0.11
43	B	1341	1329	0.35
44	B	1309	1297	0.56
45	B	1221	1210	0.74
46	B	1198	1187	0.66
47	B	1113	1103	0.07
48	B	1031	1022	1.19
49	B	996	987	0.59
50	B	949	940	2.74
51	B	855	847	1.07
52	B	798	791	5.00
53	B	733	726	2.94
54	B	483	479	0.78
55	B	325	322	0.15
56	B	269	267	0.32
57	B	110	109	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43052.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 42660.9 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 PBEPBE/3-21G

A	B	C
0.10418	0.09328	0.05696

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.794
C2	0.752	1.072	0.962
C3	-0.752	-1.072	0.962
C4	0.000	1.568	-0.303
C5	0.000	-1.568	-0.303
C6	0.314	0.706	-1.554
C7	-0.314	-0.706	-1.554
H8	-0.733	0.503	2.455
H9	0.733	-0.503	2.455
H10	1.733	0.670	0.641
H11	-1.733	-0.670	0.641
H12	0.969	1.931	1.627
H13	-0.969	-1.931	1.627
H14	0.314	2.608	-0.519
H15	-0.314	-2.608	-0.519
H16	-1.092	1.591	-0.120
H17	1.092	-1.591	-0.120
H18	1.416	0.611	-1.635
H19	-1.416	-0.611	-1.635
H20	-0.031	1.240	-2.461
H21	0.031	-1.240	-2.461

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		1.5519	1.5519	2.6188	2.6188	3.4356	3.4356	1.1075	1.1075	2.1868	2.1868	2.1670	2.1670	3.4998	3.4998	2.7180	2.7180	3.7600	3.7600	4.4321	4.4321
C2	1.5519		2.6201	1.5533	3.0232	2.5795	3.2602	2.1816	2.1701	1.1078	3.0522	1.1072	3.5251	2.1777	4.1079	2.2002	2.8952	2.7200	3.7792	3.5154	4.1934
C3	1.5519	2.6201		3.0232	1.5533	3.2602	2.5795	2.1701	2.1816	3.0522	1.1078	3.5251	1.1072	4.1079	2.1777	2.8952	2.2002	3.7792	2.7200	4.1934	3.5154
C4	2.6188	1.5533	3.0232		3.1362	1.5508	2.6141	3.0462	3.5259	2.1683	2.9838	2.1902	4.1119	1.1073	4.1934	1.1076	3.3480	2.1668	2.9203	2.1825	3.5415
C5	2.6188	3.0232	1.5533	3.1362		2.6141	1.5508	3.5259	3.0462	2.9838	2.1683	4.1119	2.1902	4.1934	1.1073	3.3480	1.1076	2.9203	2.1668	3.5415	2.1825
C6	3.4356	2.5795	3.2602	1.5508	2.6141		1.5458	4.1478	4.2073	2.6131	3.3016	3.4704	4.3262	2.1653	3.5282	2.1951	2.8176	1.1089	2.1766	1.1081	2.1659
C7	3.4356	3.2602	2.5795	2.6141	1.5508	1.5458		4.2073	4.1478	3.3016	2.6131	4.3262	3.4704	3.5282	2.1653	2.8176	2.1951	2.1766	1.1089	2.1659	1.1081
H8	1.1075	2.1816	2.1701	3.0462	3.5259	4.1478	4.2073		1.7778	3.0660	2.3801	2.3713	2.5813	3.7906	4.3235	2.8181	3.7873	4.6214	4.2933	5.0199	5.2711
H9	1.1075	2.1701	2.1816	3.5259	3.0462	4.2073	4.1478	1.7778		2.3801	3.0660	2.5813	2.3713	4.3235	3.7906	3.7873	2.8181	4.2933	4.6214	5.2711	5.0199
H10	2.1868	1.1078	3.0522	2.1683	2.9838	2.6131	3.3016	3.0660	2.3801		3.7160	1.7737	3.8780	2.6674	4.0346	3.0674	2.4704	2.2984	4.0913	3.6135	4.0206
H11	2.1868	3.0522	1.1078	2.9838	2.1683	3.3016	2.6131	2.3801	3.0660	3.7160		3.8780	1.7737	4.0346	2.6674	2.4704	3.0674	4.0913	2.2984	4.0206	3.6135
H12	2.1670	1.1072	3.5251	2.1902	4.1119	3.4704	4.3262	2.3713	2.5813	1.7737	3.8780		4.3210	2.3434	5.1818	2.7230	3.9335	3.5470	4.7742	4.2647	5.2579
H13	2.1670	3.5251	1.1072	4.1119	2.1902	4.3262	3.4704	2.5813	2.3713	3.8780	1.7737	4.3210		5.1818	2.3434	3.9335	2.7230	4.7742	3.5470	5.2579	4.2647
H14	3.4998	2.1777	4.1079	1.1073	4.1934	2.1653	3.5282	3.7906	4.3235	2.6674	4.0346	2.3434	5.1818		5.2536	1.7801	4.2896	2.5396	3.8213	2.4005	4.3198
H15	3.4998	4.1079	2.1777	4.1934	1.1073	3.5282	2.1653	4.3235	3.7906	4.0346	2.6674	5.1818	2.3434	5.2536		4.2896	1.7801	3.8213	2.5396	4.3198	2.4005
H16	2.7180	2.2002	2.8952	1.1076	3.3480	2.1951	2.8176	2.8181	3.7873	3.0674	2.4704	2.7230	3.9335	1.7801	4.2896		3.8602	3.0902	2.6932	2.5943	3.8420
H17	2.7180	2.8952	2.2002	3.3480	1.1076	2.8176	2.1951	3.7873	2.8181	2.4704	3.0674	3.9335	2.7230	4.2896	1.7801	3.8602		2.6932	3.0902	3.8420	2.5943
H18	3.7600	2.7200	3.7792	2.1668	2.9203	1.1089	2.1766	4.6214	4.2933	2.2984	4.0913	3.5470	4.7742	2.5396	3.8213	3.0902	2.6932		3.0852	1.7812	2.4554
H19	3.7600	3.7792	2.7200	2.9203	2.1668	2.1766	1.1089	4.2933	4.6214	4.0913	2.2984	4.7742	3.5470	3.8213	2.5396	2.6932	3.0902	3.0852		2.4554	1.7812
H20	4.4321	3.5154	4.1934	2.1825	3.5415	1.1081	2.1659	5.0199	5.2711	3.6135	4.0206	4.2647	5.2579	2.4005	4.3198	2.5943	3.8420	1.7812	2.4554		2.4811
H21	4.4321	4.1934	3.5154	3.5415	2.1825	2.1659	1.1081	5.2711	5.0199	4.0206	3.6135	5.2579	4.2647	4.3198	2.4005	3.8420	2.5943	2.4554	1.7812	2.4811

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	114.989	C1	C2	H10	109.479
C1	C2	H12	107.989	C1	C3	C5	114.989
C1	C3	H11	109.479	C1	C3	H13	107.989
C2	C1	C3	115.161	C2	C1	H8	109.088
C2	C1	H9	108.215	C2	C4	C6	112.404
C2	C4	H14	108.707	C2	C4	H16	110.433
C3	C1	H8	108.215	C3	C1	H9	109.088
C3	C5	C7	112.404	C3	C5	H15	108.707
C3	C5	H17	110.433	C4	C2	H10	107.969
C4	C2	H12	109.679	C4	C6	C7	115.168
C4	C6	H18	107.956	C4	C6	H20	109.203
C5	C3	H11	107.969	C5	C3	H13	109.679
C5	C7	C6	115.168	C5	C7	H19	107.956
C5	C7	H21	109.203	C6	C4	H14	107.933
C6	C4	H16	110.207	C6	C7	H19	109.036
C6	C7	H21	108.267	C7	C5	H15	107.933
C7	C5	H17	110.207	C7	C6	H18	109.036
C7	C6	H20	108.267	H8	C1	H9	106.757
H10	C2	H12	106.404	H11	C3	H13	106.404
H14	C4	H16	106.963	H15	C5	H17	106.963
H18	C6	H20	106.909	H19	C7	H21	106.909

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.394
2	C	-0.397
3	C	-0.397
4	C	-0.402
5	C	-0.402
6	C	-0.389
7	C	-0.389
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.200
13	H	0.200
14	H	0.200
15	H	0.200
16	H	0.197
17	H	0.197
18	H	0.194
19	H	0.194
20	H	0.197
21	H	0.197

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	-0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.266	-0.068	0.000
y	-0.068	-46.244	0.000
z	0.000	0.000	-46.560

Traceless
	x	y	z
x	0.136	-0.068	0.000
y	-0.068	0.169	0.000
z	0.000	0.000	-0.305

Polar
3z²-r²	-0.610
x²-y²	-0.022
xy	-0.068
xz	0.000
yz	0.000

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

	x	y	z
x	9.266	0.384	0.000
y	0.384	10.633	0.000
z	0.000	0.000	10.948

<r²> (average value of r²) Å²

<r²>	229.803
(<r²>)^1/2	15.159

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)