CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-274.842397
Energy at 298.15K	-274.859173
HF Energy	-274.842397
Nuclear repulsion energy	329.390473

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2956	5.05
2	A	3095	2950	25.85
3	A	3088	2943	74.87
4	A	3061	2917	24.54
5	A	3052	2909	2.38
6	A	3049	2906	6.03
7	A	3043	2900	18.44
8	A	1537	1465	0.34
9	A	1520	1449	6.10
10	A	1511	1440	0.01
11	A	1508	1437	0.30
12	A	1423	1356	0.23
13	A	1417	1350	1.13
14	A	1395	1329	2.00
15	A	1333	1271	0.00
16	A	1323	1261	1.52
17	A	1249	1191	0.48
18	A	1235	1177	0.12
19	A	1148	1094	0.08
20	A	1066	1016	0.51
21	A	1045	996	0.00
22	A	973	927	1.82
23	A	863	823	0.03
24	A	853	813	2.15
25	A	755	720	0.03
26	A	520	496	0.30
27	A	399	380	0.00
28	A	308	294	0.01
29	A	173	165	0.01
30	B	3111	2965	111.07
31	B	3100	2955	88.92
32	B	3094	2949	57.35
33	B	3085	2940	9.46
34	B	3053	2910	42.65
35	B	3048	2905	22.64
36	B	3042	2900	23.07
37	B	1529	1458	19.99
38	B	1513	1442	8.24
39	B	1506	1436	0.75
40	B	1417	1350	1.61
41	B	1408	1342	0.17
42	B	1401	1336	1.79
43	B	1367	1303	0.13
44	B	1326	1264	1.40
45	B	1247	1188	0.60
46	B	1220	1163	1.21
47	B	1165	1110	0.37
48	B	1046	997	0.38
49	B	1036	988	0.63
50	B	977	931	2.44
51	B	881	840	0.34
52	B	829	790	3.16
53	B	742	708	1.63
54	B	492	469	0.36
55	B	335	319	0.07
56	B	276	263	0.12
57	B	117	111	0.01

Unscaled Zero Point Vibrational Energy (zpe) 44201.4 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 42128.4 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/6-31G**

A	B	C
0.10486	0.09542	0.05739

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.769
C2	0.712	1.093	0.962
C3	-0.712	-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	0.466	2.433
H9	0.740	-0.466	2.433
H10	1.714	0.743	0.676
H11	-1.714	-0.743	0.676
H12	0.882	1.948	1.629
H13	-0.882	-1.948	1.629
H14	0.327	2.591	-0.533
H15	-0.327	-2.591	-0.533
H16	-1.085	1.628	-0.143
H17	1.085	-1.628	-0.143
H18	1.394	0.624	-1.635
H19	-1.394	-0.624	-1.635
H20	-0.047	1.223	-2.438
H21	0.047	-1.223	-2.438

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		1.5337	1.5337	2.6031	2.6031	3.3915	3.3915	1.0983	1.0983	2.1641	2.1641	2.1424	2.1424	3.4811	3.4811	2.7357	2.7357	3.7312	3.7312	4.3812	4.3812
C2	1.5337		2.6085	1.5325	3.0332	2.5612	3.2380	2.1598	2.1436	1.0992	3.0553	1.0976	3.4970	2.1511	4.1093	2.1766	2.9606	2.7262	3.7587	3.4859	4.1672
C3	1.5337	2.6085		3.0332	1.5325	3.2380	2.5612	2.1436	2.1598	3.0553	1.0992	3.4970	1.0976	4.1093	2.1511	2.9606	2.1766	3.7587	2.7262	4.1672	3.4859
C4	2.6031	1.5325	3.0332		3.1348	1.5308	2.5969	3.0463	3.4934	2.1417	3.0404	2.1635	4.1099	1.0977	4.1775	1.0999	3.3793	2.1430	2.9159	2.1567	3.5100
C5	2.6031	3.0332	1.5325	3.1348		2.5969	1.5308	3.4934	3.0463	3.0404	2.1417	4.1099	2.1635	4.1775	1.0977	3.3793	1.0999	2.9159	2.1430	3.5100	2.1567
C6	3.3915	2.5612	3.2380	1.5308	2.5969		1.5273	4.1094	4.1600	2.6243	3.3219	3.4505	4.2936	2.1392	3.4993	2.1727	2.8259	1.1004	2.1540	1.0985	2.1411
C7	3.3915	3.2380	2.5612	2.5969	1.5308	1.5273		4.1600	4.1094	3.3219	2.6243	4.2936	3.4505	3.4993	2.1392	2.8259	2.1727	2.1540	1.1004	2.1411	1.0985
H8	1.0983	2.1598	2.1436	3.0463	3.4934	4.1094	4.1600		1.7499	3.0309	2.3445	2.3390	2.5479	3.8011	4.2793	2.8465	3.7887	4.5968	4.2621	4.9777	5.2151
H9	1.0983	2.1436	2.1598	3.4934	3.0463	4.1600	4.1094	1.7499		2.3445	3.0309	2.5479	2.3390	4.2793	3.8011	3.7887	2.8465	4.2621	4.5968	5.2151	4.9777
H10	2.1641	1.0992	3.0553	2.1417	3.0404	2.6243	3.3219	3.0309	2.3445		3.7354	1.7474	3.8579	2.6075	4.0915	3.0478	2.5859	2.3361	4.1068	3.6088	4.0420
H11	2.1641	3.0553	1.0992	3.0404	2.1417	3.3219	2.6243	2.3445	3.0309	3.7354		3.8579	1.7474	4.0915	2.6075	2.5859	3.0478	4.1068	2.3361	4.0420	3.6088
H12	2.1424	1.0976	3.4970	2.1635	4.1099	3.4505	4.2936	2.3390	2.5479	1.7474	3.8579		4.2757	2.3229	5.1707	2.6668	3.9962	3.5601	4.7381	4.2343	5.2243
H13	2.1424	3.4970	1.0976	4.1099	2.1635	4.2936	3.4505	2.5479	2.3390	3.8579	1.7474	4.2757		5.1707	2.3229	3.9962	2.6668	4.7381	3.5601	5.2243	4.2343
H14	3.4811	2.1511	4.1093	1.0977	4.1775	2.1392	3.4993	3.8011	4.2793	2.6075	4.0915	2.3229	5.1707		5.2236	1.7534	4.3050	2.4952	3.8097	2.3752	4.2730
H15	3.4811	4.1093	2.1511	4.1775	1.0977	3.4993	2.1392	4.2793	3.8011	4.0915	2.6075	5.1707	2.3229	5.2236		4.3050	1.7534	3.8097	2.4952	4.2730	2.3752
H16	2.7357	2.1766	2.9606	1.0999	3.3793	2.1727	2.8259	2.8465	3.7887	3.0478	2.5859	2.6668	3.9962	1.7534	4.3050		3.9141	3.0636	2.7195	2.5518	3.8316
H17	2.7357	2.9606	2.1766	3.3793	1.0999	2.8259	2.1727	3.7887	2.8465	2.5859	3.0478	3.9962	2.6668	4.3050	1.7534	3.9141		2.7195	3.0636	3.8316	2.5518
H18	3.7312	2.7262	3.7587	2.1430	2.9159	1.1004	2.1540	4.5968	4.2621	2.3361	4.1068	3.5601	4.7381	2.4952	3.8097	3.0636	2.7195		3.0543	1.7546	2.4228
H19	3.7312	3.7587	2.7262	2.9159	2.1430	2.1540	1.1004	4.2621	4.5968	4.1068	2.3361	4.7381	3.5601	3.8097	2.4952	2.7195	3.0636	3.0543		2.4228	1.7546
H20	4.3812	3.4859	4.1672	2.1567	3.5100	1.0985	2.1411	4.9777	5.2151	3.6088	4.0420	4.2343	5.2243	2.3752	4.2730	2.5518	3.8316	1.7546	2.4228		2.4480
H21	4.3812	4.1672	3.4859	3.5100	2.1567	2.1411	1.0985	5.2151	4.9777	4.0420	3.6088	5.2243	4.2343	4.2730	2.3752	3.8316	2.5518	2.4228	1.7546	2.4480

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.202	C1	C2	H10	109.460
C1	C2	H12	107.870	C1	C3	C5	116.202
C1	C3	H11	109.460	C1	C3	H13	107.870
C2	C1	C3	116.516	C2	C1	H8	109.170
C2	C1	H9	107.917	C2	C4	C6	113.463
C2	C4	H14	108.611	C2	C4	H16	110.476
C3	C1	H8	107.917	C3	C1	H9	109.170
C3	C5	C7	113.463	C3	C5	H15	108.611
C3	C5	H17	110.476	C4	C2	H10	107.807
C4	C2	H12	109.584	C4	C6	C7	116.246
C4	C6	H18	107.949	C4	C6	H20	109.115
C5	C3	H11	107.807	C5	C3	H13	109.584
C5	C7	C6	116.246	C5	C7	H19	107.949
C5	C7	H21	109.115	C6	C4	H14	107.813
C6	C4	H16	110.292	C6	C7	H19	109.034
C6	C7	H21	108.146	C7	C5	H15	107.813
C7	C5	H17	110.292	C7	C6	H18	109.034
C7	C6	H20	108.146	H8	C1	H9	105.618
H10	C2	H12	105.390	H11	C3	H13	105.390
H14	C4	H16	105.851	H15	C5	H17	105.851
H18	C6	H20	105.869	H19	C7	H21	105.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.322
2	C	-0.326
3	C	-0.326
4	C	-0.320
5	C	-0.320
6	C	-0.320
7	C	-0.320
8	H	0.162
9	H	0.162
10	H	0.160
11	H	0.160
12	H	0.164
13	H	0.164
14	H	0.163
15	H	0.163
16	H	0.160
17	H	0.160
18	H	0.157
19	H	0.157
20	H	0.161
21	H	0.161

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	-45.908	-0.103	0.000
y	-0.103	-45.958	0.000
z	0.000	0.000	-46.306

Traceless
	x	y	z
x	0.224	-0.103	0.000
y	-0.103	0.149	0.000
z	0.000	0.000	-0.373

Polar
3z²-r²	-0.746
x²-y²	0.050
xy	-0.103
xz	0.000
yz	0.000

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

	x	y	z
x	9.568	0.352	0.000
y	0.352	10.840	0.000
z	0.000	0.000	11.147

<r²> (average value of r²) Å²

<r²>	227.499
(<r²>)^1/2	15.083

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)