CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-235.676257
Energy at 298.15K	-235.690027
HF Energy	-235.676257
Nuclear repulsion energy	253.968803

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2997	84.81
2	A'	3103	2982	32.61
3	A'	3095	2974	5.73
4	A'	3070	2950	46.59
5	A'	3039	2921	73.64
6	A'	3033	2915	12.79
7	A'	3004	2887	7.73
8	A'	1517	1458	1.98
9	A'	1496	1437	12.01
10	A'	1490	1432	1.94
11	A'	1408	1353	5.41
12	A'	1391	1337	1.15
13	A'	1329	1278	0.13
14	A'	1319	1268	1.03
15	A'	1249	1201	0.45
16	A'	1219	1172	0.30
17	A'	1117	1073	0.01
18	A'	1063	1021	0.18
19	A'	1024	985	1.02
20	A'	935	899	0.04
21	A'	906	871	1.07
22	A'	865	831	1.23
23	A'	760	731	0.76
24	A'	534	514	0.51
25	A'	430	413	0.21
26	A'	181	174	0.01
27	A"	3110	2989	29.28
28	A"	3099	2979	11.91
29	A"	3087	2967	47.04
30	A"	3057	2938	16.47
31	A"	3031	2913	21.45
32	A"	1491	1433	3.54
33	A"	1490	1432	4.14
34	A"	1479	1421	0.04
35	A"	1349	1297	0.61
36	A"	1336	1284	0.28
37	A"	1300	1249	0.01
38	A"	1266	1216	0.36
39	A"	1205	1158	0.27
40	A"	1170	1125	1.02
41	A"	1006	967	2.79
42	A"	978	940	0.84
43	A"	926	890	0.21
44	A"	821	789	0.20
45	A"	631	607	0.27
46	A"	304	292	0.04
47	A"	235	226	0.00
48	A"	41	39	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37051.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35610.5 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/cc-pVTZ

A	B	C
0.21056	0.09857	0.07437

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	2.202	0.000
C2	0.455	0.702	0.000
C3	-0.164	-0.033	1.187
C4	-0.164	-0.033	-1.187
C5	-0.164	-1.511	-0.774
C6	-0.164	-1.511	0.774
H7	0.674	2.670	-0.882
H8	0.674	2.670	0.882
H9	-0.837	2.432	0.000
H10	1.533	0.504	0.000
H11	0.369	0.146	2.123
H12	0.369	0.146	-2.123
H13	-1.190	0.323	1.324
H14	-1.190	0.323	-1.324
H15	0.729	-2.011	-1.152
H16	0.729	-2.011	1.152
H17	-1.021	-2.046	-1.185
H18	-1.021	-2.046	1.185

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5169	2.5614	2.5614	3.8129	3.8129	1.0922	1.0922	1.0933	2.1397	2.9584	2.9584	2.7027	2.7027	4.3955	4.3955	4.5840	4.5840
C2	1.5169		1.5269	1.5269	2.4238	2.4238	2.1679	2.1679	2.1596	1.0969	2.1962	2.1962	2.1452	2.1452	2.9595	2.9595	3.3357	3.3357
C3	2.5614	1.5269		2.3743	2.4552	1.5342	3.5056	2.8461	2.8178	2.1398	1.0916	3.3575	1.0949	2.7362	3.1907	2.1702	3.2265	2.1873
C4	2.5614	1.5269	2.3743		1.5342	2.4552	2.8461	3.5056	2.8178	2.1398	3.3575	1.0916	2.7362	1.0949	2.1702	3.1907	2.1873	3.2265
C5	3.8129	2.4238	2.4552	1.5342		1.5476	4.2648	4.5737	4.0740	2.7456	3.3794	2.2020	2.9694	2.1722	1.0914	2.1811	1.0905	2.2037
C6	3.8129	2.4238	1.5342	2.4552	1.5476		4.5737	4.2648	4.0740	2.7456	2.2020	3.3794	2.1722	2.9694	2.1811	1.0914	2.2037	1.0905
H7	1.0922	2.1679	3.5056	2.8461	4.2648	4.5737		1.7642	1.7660	2.4914	3.9360	2.8286	3.7215	3.0294	4.6884	5.1035	5.0197	5.4201
H8	1.0922	2.1679	2.8461	3.5056	4.5737	4.2648	1.7642		1.7660	2.4914	2.8286	3.9360	3.0294	3.7215	5.1035	4.6884	5.4201	5.0197
H9	1.0933	2.1596	2.8178	2.8178	4.0740	4.0740	1.7660	1.7660		3.0559	3.3447	3.3447	2.5151	2.5151	4.8497	4.8497	4.6354	4.6354
H10	2.1397	1.0969	2.1398	2.1398	2.7456	2.7456	2.4914	2.4914	3.0559		2.4479	2.4479	3.0339	3.0339	2.8805	2.8805	3.7984	3.7984
H11	2.9584	2.1962	1.0916	3.3575	3.3794	2.2020	3.9360	2.8286	3.3447	2.4479		4.2461	1.7604	3.7874	3.9381	2.3926	4.2042	2.7595
H12	2.9584	2.1962	3.3575	1.0916	2.2020	3.3794	2.8286	3.9360	3.3447	2.4479	4.2461		3.7874	1.7604	2.3926	3.9381	2.7595	4.2042
H13	2.7027	2.1452	1.0949	2.7362	2.9694	2.1722	3.7215	3.0294	2.5151	3.0339	1.7604	3.7874		2.6484	3.9068	3.0266	3.4546	2.3789
H14	2.7027	2.1452	2.7362	1.0949	2.1722	2.9694	3.0294	3.7215	2.5151	3.0339	3.7874	1.7604	2.6484		3.0266	3.9068	2.3789	3.4546
H15	4.3955	2.9595	3.1907	2.1702	1.0914	2.1811	4.6884	5.1035	4.8497	2.8805	3.9381	2.3926	3.9068	3.0266		2.3043	1.7508	2.9198
H16	4.3955	2.9595	2.1702	3.1907	2.1811	1.0914	5.1035	4.6884	4.8497	2.8805	2.3926	3.9381	3.0266	3.9068	2.3043		2.9198	1.7508
H17	4.5840	3.3357	3.2265	2.1873	1.0905	2.2037	5.0197	5.4201	4.6354	3.7984	4.2042	2.7595	3.4546	2.3789	1.7508	2.9198		2.3694
H18	4.5840	3.3357	2.1873	3.2265	2.2037	1.0905	5.4201	5.0197	4.6354	3.7984	2.7595	4.2042	2.3789	3.4546	2.9198	1.7508	2.3694

picture of Cyclopentane, methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C5	149.906	H1	C2	C8	27.985
H1	C2	C18	138.550	C2	C5	H3	36.468
C2	C5	H4	37.541	C2	C5	C14	55.320
C2	C8	H6	23.062	C2	C8	H7	65.990
C2	C8	C11	50.034	C2	C18	H15	55.997
C2	C18	H16	62.277	C2	C18	H17	69.197
H3	C5	H4	68.634	H3	C5	C14	72.205
H4	C5	C14	28.212	C5	C2	C8	169.834
C5	C2	C18	41.313	C5	C14	C11	62.322
C5	C14	H12	67.160	C5	C14	H13	75.322
H6	C8	H7	88.545	H6	C8	C11	27.808
H7	C8	C11	116.021	C8	C2	C18	130.386
C8	C11	H9	31.870	C8	C11	H10	55.787
C8	C11	C14	66.639	H9	C11	H10	61.391
H9	C11	C14	40.707	H10	C11	C14	53.104
C11	C14	H12	92.518	C11	C14	H13	24.468
H12	C14	H13	116.986	H15	C18	H16	52.099
H15	C18	H17	36.836	H16	C18	H17	88.935

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.298
2	C	-0.040
3	C	-0.155
4	C	-0.155
5	C	-0.184
6	C	-0.184
7	H	0.095
8	H	0.095
9	H	0.087
10	H	0.074
11	H	0.086
12	H	0.086
13	H	0.072
14	H	0.072
15	H	0.087
16	H	0.087
17	H	0.089
18	H	0.089

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.094	-0.018	0.000	0.095
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.192	0.049	0.000
y	0.049	-41.008	0.000
z	0.000	0.000	-40.419

Traceless
	x	y	z
x	1.522	0.049	0.000
y	0.049	-1.202	0.000
z	0.000	0.000	-0.320

Polar
3z²-r²	-0.640
x²-y²	1.816
xy	0.049
xz	0.000
yz	0.000

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

	x	y	z
x	9.157	0.243	0.000
y	0.243	11.369	0.000
z	0.000	0.000	10.256

<r²> (average value of r²) Å²

<r²>	177.765
(<r²>)^1/2	13.333

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

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 C6H12 (Cyclopentane, methyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂ (Cyclopentane, methyl-)