CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-250.219144
Energy at 298.15K	-250.233013
Nuclear repulsion energy	255.354069

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3374	0.28
2	A	3243	2936	122.75
3	A	3217	2913	24.65
4	A	3198	2895	29.89
5	A	3177	2877	50.02
6	A	3070	2780	71.21
7	A	1794	1625	32.45
8	A	1648	1492	1.58
9	A	1622	1469	2.78
10	A	1543	1397	22.37
11	A	1458	1320	1.98
12	A	1427	1292	0.57
13	A	1349	1221	2.09
14	A	1305	1182	4.53
15	A	1202	1089	19.27
16	A	1119	1013	0.98
17	A	1059	959	15.84
18	A	973	881	67.64
19	A	944	855	21.23
20	A	921	834	37.56
21	A	812	736	0.45
22	A	573	519	3.25
23	A	492	445	9.04
24	A	195	177	1.11
25	A	3804	3444	0.81
26	A	3222	2918	7.67
27	A	3205	2902	55.16
28	A	3180	2879	60.71
29	A	3172	2872	14.69
30	A	1621	1468	0.81
31	A	1607	1455	0.05
32	A	1524	1380	3.17
33	A	1458	1320	0.01
34	A	1419	1285	0.13
35	A	1383	1252	0.58
36	A	1326	1201	0.01
37	A	1304	1181	0.57
38	A	1112	1007	0.01
39	A	1052	952	0.02
40	A	1004	909	2.25
41	A	879	796	0.00
42	A	675	611	0.00
43	A	374	339	9.60
44	A	256	232	32.76
45	A	45	41	0.07

Unscaled Zero Point Vibrational Energy (zpe) 36843.4 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 33361.7 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/6-31G(2df,p)

A	B	C
0.21395	0.10064	0.07510

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.996	1.903	0.000
C2	0.000	0.847	0.000
H3	1.023	1.240	0.000
H4	-0.887	2.490	0.802
H5	-0.887	2.490	-0.802
C6	0.645	-1.356	0.777
C7	0.645	-1.356	-0.777
C8	-0.146	-0.101	-1.190
C9	-0.146	-0.101	1.190
H10	0.205	-2.258	-1.187
H11	0.205	-2.258	1.187
H12	1.662	-1.306	1.153
H13	1.662	-1.306	-1.153
H14	-1.201	-0.331	-1.311
H15	-1.201	-0.331	1.311
H16	0.204	0.329	-2.124
H17	0.204	0.329	2.124

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4521	2.1249	1.0001	1.0001	3.7303	3.7303	2.4814	2.4814	4.4911	4.4911	4.3236	4.3236	2.5989	2.5989	2.9039	2.9039
C2	1.4521		1.0955	2.0326	2.0326	2.4227	2.4227	1.5286	1.5286	3.3305	3.3305	2.9539	2.9539	2.1330	2.1330	2.1961	2.1961
H3	2.1249	1.0955		2.4194	2.4194	2.7355	2.7355	2.1402	2.1402	3.7833	3.7833	2.8671	2.8671	3.0220	3.0220	2.4521	2.4521
H4	1.0001	2.0326	2.4194		1.6050	4.1394	4.4305	3.3518	2.7229	5.2628	4.8874	4.5858	4.9730	3.5392	2.8839	3.7985	2.7585
H5	1.0001	2.0326	2.4194	1.6050		4.4305	4.1394	2.7229	3.3518	4.8874	5.2628	4.9730	4.5858	2.8839	3.5392	2.7585	3.7985
C6	3.7303	2.4227	2.7355	4.1394	4.4305		1.5542	2.4636	1.5392	2.2059	1.0843	1.0855	2.1823	2.9693	2.1773	3.3837	2.2014
C7	3.7303	2.4227	2.7355	4.4305	4.1394	1.5542		1.5392	2.4636	1.0843	2.2059	2.1823	1.0855	2.1773	2.9693	2.2014	3.3837
C8	2.4814	1.5286	2.1402	3.3518	2.7229	2.4636	1.5392		2.3807	2.1854	3.2294	3.1954	2.1726	1.0867	2.7248	1.0862	3.3608
C9	2.4814	1.5286	2.1402	2.7229	3.3518	1.5392	2.4636	2.3807		3.2294	2.1854	2.1726	3.1954	2.7248	1.0867	3.3608	1.0862
H10	4.4911	3.3305	3.7833	5.2628	4.8874	2.2059	1.0843	2.1854	3.2294		2.3745	2.9162	1.7402	2.3888	3.4545	2.7515	4.2023
H11	4.4911	3.3305	3.7833	4.8874	5.2628	1.0843	2.2059	3.2294	2.1854	2.3745		1.7402	2.9162	3.4545	2.3888	4.2023	2.7515
H12	4.3236	2.9539	2.8671	4.5858	4.9730	1.0855	2.1823	3.1954	2.1726	2.9162	1.7402		2.3061	3.9011	3.0282	3.9419	2.3959
H13	4.3236	2.9539	2.8671	4.9730	4.5858	2.1823	1.0855	2.1726	3.1954	1.7402	2.9162	2.3061		3.0282	3.9011	2.3959	3.9419
H14	2.5989	2.1330	3.0220	3.5392	2.8839	2.9693	2.1773	1.0867	2.7248	2.3888	3.4545	3.9011	3.0282		2.6226	1.7526	3.7702
H15	2.5989	2.1330	3.0220	2.8839	3.5392	2.1773	2.9693	2.7248	1.0867	3.4545	2.3888	3.0282	3.9011	2.6226		3.7702	1.7526
H16	2.9039	2.1961	2.4521	3.7985	2.7585	3.3837	2.2014	1.0862	3.3608	2.7515	4.2023	3.9419	2.3959	1.7526	3.7702		4.2488
H17	2.9039	2.1961	2.4521	2.7585	3.7985	2.2014	3.3837	3.3608	1.0862	4.2023	2.7515	2.3959	3.9419	3.7702	1.7526	4.2488

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.287	N1	C2	C8	112.686
N1	C2	C9	112.686	C2	N1	H4	110.614
C2	N1	H5	110.614	C2	C8	C7	104.317
C2	C8	H14	108.097	C2	C8	H16	113.168
C2	C9	C6	104.317	C2	C9	H15	108.097
C2	C9	H17	113.168	H3	C2	C8	108.156
H3	C2	C9	108.156	H4	N1	H5	106.716
C6	C7	C8	105.575	C6	C7	H10	112.227
C6	C7	H13	110.265	C6	C9	H15	110.850
C6	C9	H17	112.829	C7	C6	C9	105.575
C7	C6	H11	112.227	C7	C6	H12	110.265
C7	C8	H14	110.850	C7	C8	H16	112.829
C8	C2	C9	102.285	C8	C7	H10	111.646
C8	C7	H13	110.550	C9	C6	H11	111.646
C9	C6	H12	110.550	H10	C7	H13	106.642
H11	C6	H12	106.642	H14	C8	H16	107.519
H15	C9	H17	107.519

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.644
2	C	0.049
3	H	0.085
4	H	0.258
5	H	0.258
6	C	-0.255
7	C	-0.255
8	C	-0.246
9	C	-0.246
10	H	0.127
11	H	0.127
12	H	0.123
13	H	0.123
14	H	0.133
15	H	0.133
16	H	0.115
17	H	0.115

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

	x	y	z	Total
	1.046	0.610	0.000	1.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.757	1.629	0.000
y	1.629	-35.561	0.000
z	0.000	0.000	-37.971

Traceless
	x	y	z
x	-4.992	1.629	0.000
y	1.629	4.304	0.000
z	0.000	0.000	0.688

Polar
3z²-r²	1.376
x²-y²	-6.197
xy	1.629
xz	0.000
yz	0.000

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

	x	y	z
x	7.687	-0.651	0.000
y	-0.651	8.882	0.000
z	0.000	0.000	8.507

<r²> (average value of r²) Å²

<r²>	170.678
(<r²>)^1/2	13.064

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)