CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-275.150988
Energy at 298.15K	-275.167738
HF Energy	-275.150988
Nuclear repulsion energy	329.317157

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2966	5.51
2	A	3087	2958	33.24
3	A	3080	2952	76.11
4	A	3052	2925	26.73
5	A	3042	2915	3.23
6	A	3040	2913	9.06
7	A	3031	2905	19.83
8	A	1497	1434	0.72
9	A	1479	1417	7.24
10	A	1469	1408	0.16
11	A	1466	1405	0.59
12	A	1395	1337	0.20
13	A	1389	1331	0.49
14	A	1367	1310	0.55
15	A	1309	1254	0.00
16	A	1298	1244	1.84
17	A	1228	1177	0.62
18	A	1215	1164	0.09
19	A	1141	1093	0.10
20	A	1049	1005	0.29
21	A	1039	995	0.00
22	A	960	920	1.50
23	A	856	820	0.62
24	A	843	808	1.64
25	A	750	719	0.02
26	A	517	495	0.20
27	A	393	377	0.00
28	A	306	293	0.00
29	A	170	163	0.00
30	B	3103	2973	114.59
31	B	3092	2963	110.77
32	B	3086	2958	50.38
33	B	3076	2948	10.81
34	B	3045	2918	50.72
35	B	3037	2911	25.38
36	B	3032	2906	26.16
37	B	1486	1424	20.36
38	B	1472	1410	9.87
39	B	1463	1402	0.89
40	B	1388	1330	0.46
41	B	1380	1322	0.01
42	B	1373	1316	0.86
43	B	1340	1284	0.14
44	B	1302	1248	1.17
45	B	1226	1175	0.57
46	B	1202	1152	1.05
47	B	1156	1107	0.53
48	B	1036	993	0.32
49	B	1023	981	0.62
50	B	965	924	2.56
51	B	870	834	0.30
52	B	820	786	3.36
53	B	733	702	1.34
54	B	485	465	0.40
55	B	334	320	0.03
56	B	272	261	0.09
57	B	116	111	0.03

Unscaled Zero Point Vibrational Energy (zpe) 43736.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 41912.6 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.10493	0.09533	0.05738

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.770
C2	0.712	1.092	0.962
C3	-0.712	-1.092	0.962
C4	0.000	1.566	-0.309
C5	0.000	-1.566	-0.309
C6	0.300	0.702	-1.536
C7	-0.300	-0.702	-1.536
H8	-0.741	0.467	2.435
H9	0.741	-0.467	2.435
H10	1.716	0.743	0.677
H11	-1.716	-0.743	0.677
H12	0.880	1.949	1.630
H13	-0.880	-1.949	1.630
H14	0.328	2.591	-0.532
H15	-0.328	-2.591	-0.532
H16	-1.087	1.628	-0.142
H17	1.087	-1.628	-0.142
H18	1.394	0.627	-1.640
H19	-1.394	-0.627	-1.640
H20	-0.053	1.225	-2.438
H21	0.053	-1.225	-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		1.5335	1.5335	2.6027	2.6027	3.3932	3.3932	1.0999	1.0999	2.1653	2.1653	2.1431	2.1431	3.4812	3.4812	2.7361	2.7361	3.7368	3.7368	4.3825	4.3825
C2	1.5335		2.6074	1.5321	3.0314	2.5623	3.2383	2.1608	2.1451	1.1005	3.0562	1.0990	3.4968	2.1508	4.1086	2.1775	2.9596	2.7303	3.7633	3.4875	4.1668
C3	1.5335	2.6074		3.0314	1.5321	3.2383	2.5623	2.1451	2.1608	3.0562	1.1005	3.4968	1.0990	4.1086	2.1508	2.9596	2.1775	3.7633	2.7303	4.1668	3.4875
C4	2.6027	1.5321	3.0314		3.1320	1.5304	2.5964	3.0471	3.4946	2.1433	3.0408	2.1630	4.1096	1.0991	4.1759	1.1015	3.3778	2.1440	2.9195	2.1565	3.5102
C5	2.6027	3.0314	1.5321	3.1320		2.5964	1.5304	3.4946	3.0471	3.0408	2.1433	4.1096	2.1630	4.1759	1.0991	3.3778	1.1015	2.9195	2.1440	3.5102	2.1565
C6	3.3932	2.5623	3.2383	1.5304	2.5964		1.5271	4.1119	4.1633	2.6281	3.3241	3.4517	4.2946	2.1394	3.4998	2.1734	2.8273	1.1020	2.1555	1.0998	2.1415
C7	3.3932	3.2383	2.5623	2.5964	1.5304	1.5271		4.1633	4.1119	3.3241	2.6281	4.2946	3.4517	3.4998	2.1394	2.8273	2.1734	2.1555	1.1020	2.1415	1.0998
H8	1.0999	2.1608	2.1451	3.0471	3.4946	4.1119	4.1633		1.7523	3.0330	2.3458	2.3389	2.5510	3.8018	4.2808	2.8471	3.7909	4.6030	4.2694	4.9787	5.2187
H9	1.0999	2.1451	2.1608	3.4946	3.0471	4.1633	4.1119	1.7523		2.3458	3.0330	2.5510	2.3389	4.2808	3.8018	3.7909	2.8471	4.2694	4.6030	5.2187	4.9787
H10	2.1653	1.1005	3.0562	2.1433	3.0408	2.6281	3.3241	3.0330	2.3458		3.7389	1.7496	3.8585	2.6082	4.0930	3.0510	2.5857	2.3423	4.1129	3.6144	4.0420
H11	2.1653	3.0562	1.1005	3.0408	2.1433	3.3241	2.6281	2.3458	3.0330	3.7389		3.8585	1.7496	4.0930	2.6082	2.5857	3.0510	4.1129	2.3423	4.0420	3.6144
H12	2.1431	1.0990	3.4968	2.1630	4.1096	3.4517	4.2946	2.3389	2.5510	1.7496	3.8585		4.2769	2.3211	5.1714	2.6662	3.9971	3.5642	4.7430	4.2353	5.2248
H13	2.1431	3.4968	1.0990	4.1096	2.1630	4.2946	3.4517	2.5510	2.3389	3.8585	1.7496	4.2769		5.1714	2.3211	3.9971	2.6662	4.7430	3.5642	5.2248	4.2353
H14	3.4812	2.1508	4.1086	1.0991	4.1759	2.1394	3.4998	3.8018	4.2808	2.6082	4.0930	2.3211	5.1714		5.2234	1.7557	4.3042	2.4944	3.8143	2.3758	4.2740
H15	3.4812	4.1086	2.1508	4.1759	1.0991	3.4998	2.1394	4.2808	3.8018	4.0930	2.6082	5.1714	2.3211	5.2234		4.3042	1.7557	3.8143	2.4944	4.2740	2.3758
H16	2.7361	2.1775	2.9596	1.1015	3.3778	2.1734	2.8273	2.8471	3.7909	3.0510	2.5857	2.6662	3.9971	1.7557	4.3042		3.9147	3.0662	2.7243	2.5499	3.8349
H17	2.7361	2.9596	2.1775	3.3778	1.1015	2.8273	2.1734	3.7909	2.8471	2.5857	3.0510	3.9971	2.6662	4.3042	1.7557	3.9147		2.7243	3.0662	3.8349	2.5499
H18	3.7368	2.7303	3.7633	2.1440	2.9195	1.1020	2.1555	4.6030	4.2694	2.3423	4.1129	3.5642	4.7430	2.4944	3.8143	3.0662	2.7243		3.0572	1.7573	2.4213
H19	3.7368	3.7633	2.7303	2.9195	2.1440	2.1555	1.1020	4.2694	4.6030	4.1129	2.3423	4.7430	3.5642	3.8143	2.4944	2.7243	3.0662	3.0572		2.4213	1.7573
H20	4.3825	3.4875	4.1668	2.1565	3.5102	1.0998	2.1415	4.9787	5.2187	3.6144	4.0420	4.2353	5.2248	2.3758	4.2740	2.5499	3.8349	1.7573	2.4213		2.4515
H21	4.3825	4.1668	3.4875	3.5102	2.1565	2.1415	1.0998	5.2187	4.9787	4.0420	3.6144	5.2248	4.2353	4.2740	2.3758	3.8349	2.5499	2.4213	1.7573	2.4515

picture of cycloheptane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.208	C1	C2	H10	109.483
C1	C2	H12	107.855	C1	C3	C5	116.208
C1	C3	H11	109.483	C1	C3	H13	107.855
C2	C1	C3	116.451	C2	C1	H8	109.167
C2	C1	H9	107.959	C2	C4	C6	113.582
C2	C4	H14	108.535	C2	C4	H16	110.478
C3	C1	H8	107.959	C3	C1	H9	109.167
C3	C5	C7	113.582	C3	C5	H15	108.535
C3	C5	H17	110.478	C4	C2	H10	107.877
C4	C2	H12	109.490	C4	C6	C7	116.250
C4	C6	H18	107.967	C4	C6	H20	109.054
C5	C3	H11	107.877	C5	C3	H13	109.490
C5	C7	C6	116.250	C5	C7	H19	107.967
C5	C7	H21	109.054	C6	C4	H14	107.776
C6	C4	H16	110.275	C6	C7	H19	109.073
C6	C7	H21	108.118	C7	C5	H15	107.776
C7	C5	H17	110.275	C7	C6	H18	109.073
C7	C6	H20	108.118	H8	C1	H9	105.609
H10	C2	H12	105.401	H11	C3	H13	105.401
H14	C4	H16	105.849	H15	C5	H17	105.849
H18	C6	H20	105.899	H19	C7	H21	105.899

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.341
2	C	0.472
3	C	0.472
4	C	0.787
5	C	0.787
6	C	0.393
7	C	0.393
8	H	-0.204
9	H	-0.204
10	H	-0.294
11	H	-0.294
12	H	-0.283
13	H	-0.283
14	H	-0.300
15	H	-0.300
16	H	-0.264
17	H	-0.264
18	H	-0.227
19	H	-0.227
20	H	-0.250
21	H	-0.250

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	-0.011	0.011
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.608	-0.183	0.000
y	-0.183	-46.732	0.000
z	0.000	0.000	-47.210

Traceless
	x	y	z
x	0.363	-0.183	0.000
y	-0.183	0.176	0.000
z	0.000	0.000	-0.540

Polar
3z²-r²	-1.079
x²-y²	0.125
xy	-0.183
xz	0.000
yz	0.000

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

	x	y	z
x	11.125	0.476	0.000
y	0.476	12.697	0.000
z	0.000	0.000	13.122

<r²> (average value of r²) Å²

<r²>	228.067
(<r²>)^1/2	15.102

All results from a given calculation for C₇H₁₄ (cycloheptane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C7H14 (cycloheptane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₇H₁₄ (cycloheptane)