CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-251.597362
Energy at 298.15K	-251.610914
HF Energy	-251.597362
Nuclear repulsion energy	254.975667

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	3507	3332	1.93
2	A	3148	2991	72.38
3	A	3125	2970	11.97
4	A	3095	2941	34.64
5	A	3077	2924	30.76
6	A	2947	2800	72.30
7	A	1702	1618	30.61
8	A	1551	1474	2.28
9	A	1526	1450	4.51
10	A	1434	1363	22.64
11	A	1355	1288	0.54
12	A	1328	1262	0.25
13	A	1263	1200	1.69
14	A	1219	1159	3.39
15	A	1150	1093	8.81
16	A	1080	1026	0.09
17	A	1006	956	17.23
18	A	929	882	32.67
19	A	910	865	28.96
20	A	886	842	66.94
21	A	771	732	1.48
22	A	545	518	2.81
23	A	467	443	10.70
24	A	187	177	1.23
25	A	3595	3416	0.00
26	A	3131	2976	7.00
27	A	3117	2962	34.82
28	A	3082	2929	28.76
29	A	3073	2921	27.31
30	A	1521	1445	2.86
31	A	1509	1434	0.16
32	A	1419	1348	1.95
33	A	1353	1286	0.36
34	A	1316	1250	0.11
35	A	1298	1233	1.40
36	A	1243	1181	0.10
37	A	1214	1154	0.50
38	A	1061	1008	0.11
39	A	991	942	0.00
40	A	969	921	3.43
41	A	832	791	0.01
42	A	634	603	0.05
43	A	357	339	13.62
44	A	251	239	36.38
45	A	39	37	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35103.8 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33359.2 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
0.21376	0.10062	0.07522

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.157	2.140	0.000
C2	0.457	0.716	0.000
H3	1.543	0.496	0.000
H4	0.585	2.579	0.812
H5	0.585	2.579	-0.812
C6	-0.175	-1.489	0.776
C7	-0.175	-1.489	-0.776
C8	-0.175	-0.009	-1.187
C9	-0.175	-0.009	1.187
H10	-1.035	-2.024	-1.192
H11	-1.035	-2.024	1.192
H12	0.719	-1.995	1.157
H13	0.719	-1.995	-1.157
H14	-1.200	0.370	-1.296
H15	-1.200	0.370	1.296
H16	0.347	0.174	-2.134
H17	0.347	0.174	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4553	2.1504	1.0173	1.0173	3.7263	3.7263	2.4776	2.4776	4.4923	4.4923	4.3306	4.3306	2.5790	2.5790	2.9079	2.9079
C2	1.4553		1.1083	2.0364	2.0364	2.4219	2.4219	1.5278	1.5278	3.3398	3.3398	2.9594	2.9594	2.1311	2.1311	2.2044	2.2044
H3	2.1504	1.1083		2.4325	2.4325	2.7379	2.7379	2.1486	2.1486	3.7971	3.7971	2.8675	2.8675	3.0357	3.0357	2.4673	2.4673
H4	1.0173	2.0364	2.4325		1.6234	4.1392	4.4331	3.3574	2.7236	5.2752	4.8947	4.5893	4.9818	3.5363	2.8805	3.8104	2.7553
H5	1.0173	2.0364	2.4325	1.6234		4.4331	4.1392	2.7236	3.3574	4.8947	5.2752	4.9818	4.5893	2.8805	3.5363	2.7553	3.8104
C6	3.7263	2.4219	2.7379	4.1392	4.4331		1.5520	2.4586	1.5363	2.2131	1.0947	1.0959	2.1891	2.9665	2.1857	3.3919	2.2095
C7	3.7263	2.4219	2.7379	4.4331	4.1392	1.5520		1.5363	2.4586	1.0947	2.2131	2.1891	1.0959	2.1857	2.9665	2.2095	3.3919
C8	2.4776	1.5278	2.1486	3.3574	2.7236	2.4586	1.5363		2.3741	2.1907	3.2339	3.1998	2.1783	1.0975	2.7126	1.0965	3.3666
C9	2.4776	1.5278	2.1486	2.7236	3.3574	1.5363	2.4586	2.3741		3.2339	2.1907	2.1783	3.1998	2.7126	1.0975	3.3666	1.0965
H10	4.4923	3.3398	3.7971	5.2752	4.8947	2.2131	1.0947	2.1907	3.2339		2.3837	2.9319	1.7551	2.4020	3.4566	2.7617	4.2189
H11	4.4923	3.3398	3.7971	4.8947	5.2752	1.0947	2.2131	3.2339	2.1907	2.3837		1.7551	2.9319	3.4566	2.4020	4.2189	2.7617
H12	4.3306	2.9594	2.8675	4.5893	4.9818	1.0959	2.1891	3.1998	2.1783	2.9319	1.7551		2.3140	3.9106	3.0487	3.9587	2.4075
H13	4.3306	2.9594	2.8675	4.9818	4.5893	2.1891	1.0959	2.1783	3.1998	1.7551	2.9319	2.3140		3.0487	3.9106	2.4075	3.9587
H14	2.5790	2.1311	3.0357	3.5363	2.8805	2.9665	2.1857	1.0975	2.7126	2.4020	3.4566	3.9106	3.0487		2.5920	1.7695	3.7673
H15	2.5790	2.1311	3.0357	2.8805	3.5363	2.1857	2.9665	2.7126	1.0975	3.4566	2.4020	3.0487	3.9106	2.5920		3.7673	1.7695
H16	2.9079	2.2044	2.4673	3.8104	2.7553	3.3919	2.2095	1.0965	3.3666	2.7617	4.2189	3.9587	2.4075	1.7695	3.7673		4.2676
H17	2.9079	2.2044	2.4673	2.7553	3.8104	2.2095	3.3919	3.3666	1.0965	4.2189	2.7617	2.4075	3.9587	3.7673	1.7695	4.2676

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.344	N1	C2	C8	112.286
N1	C2	C9	112.286	C2	N1	H4	109.621
C2	N1	H5	109.621	C2	C8	C7	104.445
C2	C8	H14	107.399	C2	C8	H16	113.253
C2	C9	C6	104.445	C2	C9	H15	107.399
C2	C9	H17	113.253	H3	C2	C8	108.128
H3	C2	C9	108.128	H4	N1	H5	105.866
C6	C7	C8	105.519	C6	C7	H10	112.327
C6	C7	H13	110.346	C6	C9	H15	111.075
C6	C9	H17	113.057	C7	C6	C9	105.519
C7	C6	H11	112.327	C7	C6	H12	110.346
C7	C8	H14	111.075	C7	C8	H16	113.057
C8	C2	C9	101.962	C8	C7	H10	111.644
C8	C7	H13	110.584	C9	C6	H11	111.644
C9	C6	H12	110.584	H10	C7	H13	106.491
H11	C6	H12	106.491	H14	C8	H16	107.514
H15	C9	H17	107.514

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.754
2	C	-0.023
3	H	0.135
4	H	0.315
5	H	0.315
6	C	-0.339
7	C	-0.339
8	C	-0.331
9	C	-0.331
10	H	0.171
11	H	0.171
12	H	0.167
13	H	0.167
14	H	0.179
15	H	0.179
16	H	0.159
17	H	0.159

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

	x	y	z	Total
	1.336	0.013	0.000	1.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.271	3.894	0.000
y	3.894	-37.992	0.000
z	0.000	0.000	-37.522

Traceless
	x	y	z
x	-0.514	3.894	0.000
y	3.894	-0.096	0.000
z	0.000	0.000	0.610

Polar
3z²-r²	1.220
x²-y²	-0.279
xy	3.894
xz	0.000
yz	0.000

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

	x	y	z
x	7.503	0.262	0.000
y	0.262	9.244	0.000
z	0.000	0.000	8.575

<r²> (average value of r²) Å²

<r²>	170.442
(<r²>)^1/2	13.055

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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 C5H11N (Cyclopentanamine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)