CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-251.574187
Energy at 298.15K	-251.587498
Nuclear repulsion energy	253.304355

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3392	3357	2.97
2	A	3049	3018	65.15
3	A	3026	2995	11.02
4	A	2997	2966	38.40
5	A	2977	2946	28.15
6	A	2838	2809	67.45
7	A	1607	1590	20.35
8	A	1469	1454	1.76
9	A	1447	1433	3.01
10	A	1354	1340	17.91
11	A	1287	1273	1.59
12	A	1262	1249	0.50
13	A	1200	1188	1.49
14	A	1157	1145	2.48
15	A	1095	1084	6.44
16	A	1033	1023	0.04
17	A	959	949	13.61
18	A	890	881	24.13
19	A	871	862	26.14
20	A	853	845	59.37
21	A	738	731	1.36
22	A	524	518	2.76
23	A	447	443	8.82
24	A	176	174	0.95
25	A	3471	3436	0.08
26	A	3032	3001	6.31
27	A	3018	2987	37.34
28	A	2985	2954	19.79
29	A	2973	2942	30.16
30	A	1442	1427	1.25
31	A	1433	1418	0.08
32	A	1348	1334	2.44
33	A	1284	1270	0.01
34	A	1252	1239	0.10
35	A	1243	1230	1.46
36	A	1187	1175	0.08
37	A	1156	1145	0.25
38	A	1015	1005	0.07
39	A	947	937	0.01
40	A	931	921	2.59
41	A	795	787	0.00
42	A	614	608	0.06
43	A	344	341	9.17
44	A	232	230	26.87
45	A	28	27	0.07

Unscaled Zero Point Vibrational Energy (zpe) 33688.5 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33341.5 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 PBEPBE/6-31G(2df,p)

A	B	C
0.21085	0.09934	0.07423

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.140	2.156	0.000
C2	0.457	0.723	0.000
H3	1.553	0.510	0.000
H4	0.583	2.596	0.813
H5	0.583	2.596	-0.813
C6	-0.172	-1.499	0.781
C7	-0.172	-1.499	-0.781
C8	-0.172	-0.011	-1.196
C9	-0.172	-0.011	1.196
H10	-1.036	-2.038	-1.200
H11	-1.036	-2.038	1.200
H12	0.727	-2.010	1.164
H13	0.727	-2.010	-1.164
H14	-1.203	0.370	-1.313
H15	-1.203	0.370	1.313
H16	0.356	0.173	-2.146
H17	0.356	0.173	2.146

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4675	2.1693	1.0251	1.0251	3.7507	3.7507	2.4943	2.4943	4.5178	4.5178	4.3647	4.3647	2.5914	2.5914	2.9301	2.9301
C2	1.4675		1.1160	2.0454	2.0454	2.4382	2.4382	1.5378	1.5378	3.3606	3.3606	2.9825	2.9825	2.1456	2.1456	2.2179	2.2179
H3	2.1693	1.1160		2.4399	2.4399	2.7605	2.7605	2.1623	2.1623	3.8252	3.8252	2.8954	2.8954	3.0552	3.0552	2.4801	2.4801
H4	1.0251	2.0454	2.4399		1.6261	4.1642	4.4587	3.3763	2.7405	5.3051	4.9236	4.6209	5.0139	3.5583	2.8969	3.8313	2.7747
H5	1.0251	2.0454	2.4399	1.6261		4.4587	4.1642	2.7405	3.3763	4.9236	5.3051	5.0139	4.6209	2.8969	3.5583	2.7747	3.8313
C6	3.7507	2.4382	2.7605	4.1642	4.4587		1.5618	2.4745	1.5453	2.2272	1.1011	1.1025	2.2026	2.9901	2.1998	3.4121	2.2224
C7	3.7507	2.4382	2.7605	4.4587	4.1642	1.5618		1.5453	2.4745	1.1011	2.2272	2.2026	1.1025	2.1998	2.9901	2.2224	3.4121
C8	2.4943	1.5378	2.1623	3.3763	2.7405	2.4745	1.5453		2.3916	2.2036	3.2550	3.2207	2.1920	1.1048	2.7387	1.1027	3.3884
C9	2.4943	1.5378	2.1623	2.7405	3.3763	1.5453	2.4745	2.3916		3.2550	2.2036	2.1920	3.2207	2.7387	1.1048	3.3884	1.1027
H10	4.5178	3.3606	3.8252	5.3051	4.9236	2.2272	1.1011	2.2036	3.2550		2.3995	2.9492	1.7639	2.4162	3.4841	2.7788	4.2452
H11	4.5178	3.3606	3.8252	4.9236	5.3051	1.1011	2.2272	3.2550	2.2036	2.3995		1.7639	2.9492	3.4841	2.4162	4.2452	2.7788
H12	4.3647	2.9825	2.8954	4.6209	5.0139	1.1025	2.2026	3.2207	2.1920	2.9492	1.7639		2.3281	3.9397	3.0672	3.9822	2.4218
H13	4.3647	2.9825	2.8954	5.0139	4.6209	2.2026	1.1025	2.1920	3.2207	1.7639	2.9492	2.3281		3.0672	3.9397	2.4218	3.9822
H14	2.5914	2.1456	3.0552	3.5583	2.8969	2.9901	2.1998	1.1048	2.7387	2.4162	3.4841	3.9397	3.0672		2.6259	1.7785	3.7992
H15	2.5914	2.1456	3.0552	2.8969	3.5583	2.1998	2.9901	2.7387	1.1048	3.4841	2.4162	3.0672	3.9397	2.6259		3.7992	1.7785
H16	2.9301	2.2179	2.4801	3.8313	2.7747	3.4121	2.2224	1.1027	3.3884	2.7788	4.2452	3.9822	2.4218	1.7785	3.7992		4.2923
H17	2.9301	2.2179	2.4801	2.7747	3.8313	2.2224	3.4121	3.3884	1.1027	4.2452	2.7788	2.4218	3.9822	3.7992	1.7785	4.2923

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.519	N1	C2	C8	112.174
N1	C2	C9	112.174	C2	N1	H4	108.991
C2	N1	H5	108.991	C2	C8	C7	104.531
C2	C8	H14	107.441	C2	C8	H16	113.241
C2	C9	C6	104.531	C2	C9	H15	107.441
C2	C9	H17	113.241	H3	C2	C8	108.087
H3	C2	C9	108.087	H4	N1	H5	104.962
C6	C7	C8	105.575	C6	C7	H10	112.358
C6	C7	H13	110.336	C6	C9	H15	111.132
C6	C9	H17	113.062	C7	C6	C9	105.575
C7	C6	H11	112.358	C7	C6	H12	110.336
C7	C8	H14	111.132	C7	C8	H16	113.062
C8	C2	C9	102.088	C8	C7	H10	111.651
C8	C7	H13	110.646	C9	C6	H11	111.651
C9	C6	H12	110.646	H10	C7	H13	106.351
H11	C6	H12	106.351	H14	C8	H16	107.347
H15	C9	H17	107.347

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.524
2	C	0.034
3	H	0.059
4	H	0.225
5	H	0.225
6	C	-0.227
7	C	-0.227
8	C	-0.211
9	C	-0.211
10	H	0.109
11	H	0.109
12	H	0.108
13	H	0.108
14	H	0.116
15	H	0.116
16	H	0.095
17	H	0.095

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

	x	y	z	Total
	1.161	0.045	0.000	1.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.376	3.402	0.000
y	3.402	-38.133	0.000
z	0.000	0.000	-37.761

Traceless
	x	y	z
x	-0.430	3.402	0.000
y	3.402	-0.064	0.000
z	0.000	0.000	0.494

Polar
3z²-r²	0.988
x²-y²	-0.243
xy	3.402
xz	0.000
yz	0.000

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

	x	y	z
x	7.980	0.339	0.000
y	0.339	10.055	0.000
z	0.000	0.000	9.198

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)