CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-39.931395
Energy at 298.15K	-39.945424
Nuclear repulsion energy	141.562637

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	2938	223.85
2	A	3235	2922	49.87
3	A	3233	2920	98.13
4	A	3229	2917	4.54
5	A	3225	2913	20.65
6	A	3214	2904	78.22
7	A	3205	2896	54.79
8	A	3186	2879	37.11
9	A	3178	2871	119.80
10	A	3168	2862	26.04
11	A	3166	2860	23.11
12	A	3149	2845	18.70
13	A	1658	1498	0.62
14	A	1632	1474	0.57
15	A	1631	1474	7.34
16	A	1627	1470	1.39
17	A	1627	1469	2.31
18	A	1615	1459	0.03
19	A	1551	1401	1.64
20	A	1523	1376	0.36
21	A	1482	1339	1.67
22	A	1466	1325	0.44
23	A	1455	1315	0.57
24	A	1433	1295	2.30
25	A	1413	1277	0.05
26	A	1371	1238	0.16
27	A	1356	1225	0.67
28	A	1324	1196	0.25
29	A	1310	1184	0.77
30	A	1257	1135	0.22
31	A	1172	1059	0.27
32	A	1122	1014	0.06
33	A	1086	981	0.31
34	A	1064	961	1.69
35	A	1050	949	0.17
36	A	996	900	0.02
37	A	978	884	1.02
38	A	946	854	1.02
39	A	903	816	0.31
40	A	874	789	0.06
41	A	806	728	0.19
42	A	668	604	0.08
43	A	558	504	0.21
44	A	452	408	0.04
45	A	318	287	0.00
46	A	247	223	0.00
47	A	185	167	0.01
48	A	34	31	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39314.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 35516.6 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 HF/CEP-121G*

A	B	C
0.20775	0.09704	0.07313

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
H1	0.691	-0.002	-1.459
C2	0.748	-0.001	-0.368
H3	0.176	-2.130	-0.348
H4	0.156	-1.342	1.216
C5	-0.064	-1.198	0.158
H6	0.175	2.129	-0.357
H7	0.160	1.348	1.211
C8	-0.064	1.199	0.155
H9	-1.931	1.159	-0.967
H10	-2.175	1.188	0.759
C11	-1.543	0.780	-0.025
H12	-2.180	-1.193	0.748
H13	-1.923	-1.155	-0.976
C14	-1.542	-0.780	-0.029
H15	2.741	0.878	-0.341
H16	2.741	-0.879	-0.339
H17	2.329	0.001	1.126
C18	2.225	-0.000	0.042

Atom - Atom Distances (Å)

	H1	C2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	H13	C14	H15	H16	H17	C18
H1		1.0922	2.4549	3.0391	2.1483	2.4539	3.0389	2.1486	2.9099	3.8144	2.7673	3.8119	2.8975	2.7636	2.4953	2.4950	3.0601	2.1462
C2	1.0922		2.2052	2.1587	1.5399	2.2050	2.1586	1.5400	2.9806	3.3510	2.4446	3.3529	2.9729	2.4432	2.1782	2.1782	2.1750	1.5327
H3	2.4549	2.2052		1.7518	1.0877	4.2588	3.8119	3.3754	3.9555	4.2148	3.3955	2.7629	2.3986	2.2086	3.9533	2.8537	3.3689	2.9811
H4	3.0391	2.1587	1.7518		1.0903	3.8103	2.6899	2.7623	3.9217	3.4703	2.9882	2.3870	3.0270	2.1793	3.7468	3.0525	2.5560	2.7313
C5	2.1483	1.5399	1.0877	1.0903		3.3748	2.7645	2.3970	3.2108	3.2418	2.4764	2.1964	2.1778	1.5472	3.5258	2.8671	2.8465	2.5865
H6	2.4539	2.2050	4.2588	3.8103	3.3748		1.7516	1.0876	2.3976	2.7664	2.2089	4.2187	3.9454	3.3937	2.8548	3.9538	3.3709	2.9821
H7	3.0389	2.1586	3.8119	2.6899	2.7645	1.7516		1.0902	3.0256	2.3839	2.1795	3.4848	3.9226	2.9940	3.0490	3.7455	2.5545	2.7294
C8	2.1486	1.5400	3.3754	2.7623	2.3970	1.0876	1.0902		2.1789	2.1961	1.5476	3.2480	3.2055	2.4771	2.8667	3.5258	2.8465	2.5864
H9	2.9099	2.9806	3.9555	3.9217	3.2108	2.3976	3.0256	2.1789		1.7434	1.0873	2.9217	2.3141	2.1894	4.7226	5.1363	4.8858	4.4315
H10	3.8144	3.3510	4.2148	3.4703	3.2418	2.7664	2.3839	2.1961	1.7434		1.0866	2.3805	2.9258	2.2122	5.0476	5.4452	4.6721	4.6138
C11	2.7673	2.4446	3.3955	2.9882	2.4764	2.2089	2.1795	1.5476	1.0873	1.0866		2.2126	2.1891	1.5602	4.2969	4.6049	4.1135	3.8484
H12	3.8119	3.3529	2.7629	2.3870	2.1964	4.2187	3.4848	3.2480	2.9217	2.3805	2.2126		1.7435	1.0866	5.4492	5.0497	4.6794	4.6179
H13	2.8975	2.9729	2.3986	3.0270	2.1778	3.9454	3.9226	3.2055	2.3141	2.9258	2.1891	1.7435		1.0873	5.1275	4.7156	4.8820	4.4246
C14	2.7636	2.4432	2.2086	2.1793	1.5472	3.3937	2.9940	2.4771	2.1894	2.2122	1.5602	1.0866	1.0873		4.6039	4.2958	4.1145	3.8479
H15	2.4953	2.1782	3.9533	3.7468	3.5258	2.8548	3.0490	2.8667	4.7226	5.0476	4.2969	5.4492	5.1275	4.6039		1.7572	1.7587	1.0885
H16	2.4950	2.1782	2.8537	3.0525	2.8671	3.9538	3.7455	3.5258	5.1363	5.4452	4.6049	5.0497	4.7156	4.2958	1.7572		1.7588	1.0885
H17	3.0601	2.1750	3.3689	2.5560	2.8465	3.3709	2.5545	2.8465	4.8858	4.6721	4.1135	4.6794	4.8820	4.1145	1.7587	1.7588		1.0890
C18	2.1462	1.5327	2.9811	2.7313	2.5865	2.9821	2.7294	2.5864	4.4315	4.6138	3.8484	4.6179	4.4246	3.8479	1.0885	1.0885	1.0890

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	108.203	H1	C2	C8	108.218
H1	C2	C18	108.530	C2	C5	H3	112.991
C2	C5	H4	109.120	C2	C5	C14	104.637
C2	C8	H6	112.973	C2	C8	H7	109.110
C2	C8	C11	104.697	C2	C18	H15	111.274
C2	C18	H16	111.273	C2	C18	H17	110.989
H3	C5	H4	107.099	H3	C5	C14	112.744
H4	C5	C14	110.235	C5	C2	C8	102.204
C5	C2	C18	114.659	C5	C14	C11	105.677
C5	C14	H12	111.819	C5	C14	H13	110.290
H6	C8	H7	107.084	H6	C8	C11	112.738
H7	C8	C11	110.225	C8	C2	C18	114.644
C8	C11	H9	110.349	C8	C11	H10	111.763
C8	C11	C14	105.697	H9	C11	H10	106.637
H9	C11	C14	110.295	H10	C11	C14	112.158
C11	C14	H12	112.190	C11	C14	H13	110.273
H12	C14	H13	106.646	H15	C18	H16	107.644
H15	C18	H17	107.744	H16	C18	H17	107.745

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	H	0.138
2	C	0.013
3	H	0.177
4	H	0.139
5	C	-0.358
6	H	0.177
7	H	0.139
8	C	-0.359
9	H	0.153
10	H	0.166
11	C	-0.325
12	H	0.166
13	H	0.153
14	C	-0.325
15	H	0.164
16	H	0.165
17	H	0.149
18	C	-0.533

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

	x	y	z	Total
	-0.030	-0.000	-0.088	0.093
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.332	-0.001	-0.296
y	-0.001	-40.664	-0.001
z	-0.296	-0.001	-39.417

Traceless
	x	y	z
x	-1.292	-0.001	-0.296
y	-0.001	-0.289	-0.001
z	-0.296	-0.001	1.581

Polar
3z²-r²	3.161
x²-y²	-0.668
xy	-0.001
xz	-0.296
yz	-0.001

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

	x	y	z
x	10.254	-0.000	0.018
y	-0.000	9.426	0.000
z	0.018	0.000	8.624

<r²> (average value of r²) Å²

<r²>	151.040
(<r²>)^1/2	12.290

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

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

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