CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-250.249218
Energy at 298.15K	-250.262738
HF Energy	-250.249218
Nuclear repulsion energy	253.803567

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3312	2.61
2	A'	3163	3047	53.88
3	A'	3140	3025	6.37
4	A'	3105	2991	22.69
5	A'	3088	2974	25.35
6	A'	2944	2836	70.35
7	A'	1722	1659	22.79
8	A'	1570	1512	3.56
9	A'	1549	1492	9.37
10	A'	1418	1366	30.89
11	A'	1358	1309	0.71
12	A'	1343	1294	0.88
13	A'	1273	1226	1.78
14	A'	1222	1177	0.30
15	A'	1137	1095	3.73
16	A'	1060	1021	0.10
17	A'	1004	967	3.60
18	A'	911	877	2.16
19	A'	888	855	0.15
20	A'	774	745	6.67
21	A'	733	706	181.34
22	A'	550	530	4.11
23	A'	464	447	15.91
24	A'	186	179	0.95
25	A"	3537	3407	0.01
26	A"	3146	3031	6.45
27	A"	3128	3013	18.50
28	A"	3091	2978	32.29
29	A"	3084	2971	17.98
30	A"	1542	1485	6.93
31	A"	1533	1477	0.80
32	A"	1417	1365	0.46
33	A"	1365	1315	1.46
34	A"	1334	1285	0.43
35	A"	1314	1265	3.10
36	A"	1249	1203	0.59
37	A"	1223	1178	1.85
38	A"	1053	1014	0.31
39	A"	1010	973	0.25
40	A"	950	915	4.30
41	A"	839	808	0.00
42	A"	647	623	0.12
43	A"	354	341	13.61
44	A"	242	233	43.06
45	A"	33	32	0.09

Unscaled Zero Point Vibrational Energy (zpe) 35064.3 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 33777.5 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/3-21G

A	B	C
0.21173	0.09972	0.07463

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.390	2.146	0.000
C2	0.498	0.669	0.000
H3	1.535	0.285	0.000
H4	0.843	2.551	0.829
H5	0.843	2.551	-0.829
C6	-0.250	-1.489	0.791
C7	-0.250	-1.489	-0.791
C8	-0.250	0.014	-1.178
C9	-0.250	0.014	1.178
H10	-1.070	-2.047	-1.248
H11	-1.070	-2.047	1.248
H12	0.695	-1.938	1.118
H13	0.695	-1.938	-1.118
H14	-1.268	0.415	-1.133
H15	-1.268	0.415	1.133
H16	0.167	0.212	-2.172
H17	0.167	0.212	2.172

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4817	2.1852	1.0277	1.0277	3.7749	3.7749	2.5192	2.5192	4.6120	4.6120	4.2459	4.2459	2.6515	2.6515	2.9170	2.9170
C2	1.4817		1.1058	2.0858	2.0858	2.4165	2.4165	1.5416	1.5416	3.3748	3.3748	2.8434	2.8434	2.1133	2.1133	2.2438	2.2438
H3	2.1852	1.1058		2.5103	2.5103	2.6381	2.6381	2.1560	2.1560	3.7128	3.7128	2.6268	2.6268	3.0261	3.0261	2.5678	2.5678
H4	1.0277	2.0858	2.5103		1.6581	4.1854	4.4878	3.4150	2.7849	5.3957	4.9976	4.5013	4.8958	3.5873	3.0185	3.8645	2.7808
H5	1.0277	2.0858	2.5103	1.6581		4.4878	4.1854	2.7849	3.4150	4.9976	5.3957	4.8958	4.5013	3.0185	3.5873	2.7808	3.8645
C6	3.7749	2.4165	2.6381	4.1854	4.4878		1.5819	2.4769	1.5516	2.2674	1.0924	1.0964	2.1770	2.8916	2.1856	3.4413	2.2298
C7	3.7749	2.4165	2.6381	4.4878	4.1854	1.5819		1.5516	2.4769	1.0924	2.2674	2.1770	1.0964	2.1856	2.8916	2.2298	3.4413
C8	2.5192	1.5416	2.1560	3.4150	2.7849	2.4769	1.5516		2.3565	2.2187	3.2868	3.1584	2.1694	1.0951	2.5571	1.0954	3.3815
C9	2.5192	1.5416	2.1560	2.7849	3.4150	1.5516	2.4769	2.3565		3.2868	2.2187	2.1694	3.1584	2.5571	1.0951	3.3815	1.0954
H10	4.6120	3.3748	3.7128	5.3957	4.9976	2.2674	1.0924	2.2187	3.2868		2.4956	2.9542	1.7739	2.4718	3.4300	2.7358	4.2806
H11	4.6120	3.3748	3.7128	4.9976	5.3957	1.0924	2.2674	3.2868	2.2187	2.4956		1.7739	2.9542	3.4300	2.4718	4.2806	2.7358
H12	4.2459	2.8434	2.6268	4.5013	4.8958	1.0964	2.1770	3.1584	2.1694	2.9542	1.7739		2.2360	3.8023	3.0644	3.9653	2.4518
H13	4.2459	2.8434	2.6268	4.8958	4.5013	2.1770	1.0964	2.1694	3.1584	1.7739	2.9542	2.2360		3.0644	3.8023	2.4518	3.9653
H14	2.6515	2.1133	3.0261	3.5873	3.0185	2.8916	2.1856	1.0951	2.5571	2.4718	3.4300	3.8023	3.0644		2.2660	1.7829	3.6084
H15	2.6515	2.1133	3.0261	3.0185	3.5873	2.1856	2.8916	2.5571	1.0951	3.4300	2.4718	3.0644	3.8023	2.2660		3.6084	1.7829
H16	2.9170	2.2438	2.5678	3.8645	2.7808	3.4413	2.2298	1.0954	3.3815	2.7358	4.2806	3.9653	2.4518	1.7829	3.6084		4.3433
H17	2.9170	2.2438	2.5678	2.7808	3.8645	2.2298	3.4413	3.3815	1.0954	4.2806	2.7358	2.4518	3.9653	3.6084	1.7829	4.3433

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.458	N1	C2	C8	112.857
N1	C2	C9	112.857	C2	N1	H4	111.152
C2	N1	H5	111.152	C2	C8	C7	102.748
C2	C8	H14	105.289	C2	C8	H16	115.578
C2	C9	C6	102.748	C2	C9	H15	105.289
C2	C9	H17	115.578	H3	C2	C8	107.923
H3	C2	C9	107.923	H4	N1	H5	107.545
C6	C7	C8	104.454	C6	C7	H10	114.719
C6	C7	H13	107.357	C6	C9	H15	110.148
C6	C9	H17	113.671	C7	C6	C9	104.454
C7	C6	H11	114.719	C7	C6	H12	107.357
C7	C8	H14	110.148	C7	C8	H16	113.671
C8	C2	C9	99.690	C8	C7	H10	112.948
C8	C7	H13	108.813	C9	C6	H11	112.948
C9	C6	H12	108.813	H10	C7	H13	108.281
H11	C6	H12	108.281	H14	C8	H16	108.962
H15	C9	H17	108.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.691
2	C	-0.094
3	H	0.183
4	H	0.278
5	H	0.278
6	C	-0.433
7	C	-0.433
8	C	-0.411
9	C	-0.411
10	H	0.218
11	H	0.218
12	H	0.215
13	H	0.215
14	H	0.232
15	H	0.232
16	H	0.203
17	H	0.203

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

	x	y	z	Total
	1.296	0.215	0.000	1.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.714	3.689	0.000
y	3.689	-37.180	0.000
z	0.000	0.000	-37.546

Traceless
	x	y	z
x	-1.351	3.689	0.000
y	3.689	0.950	0.000
z	0.000	0.000	0.401

Polar
3z²-r²	0.801
x²-y²	-1.534
xy	3.689
xz	0.000
yz	0.000

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

	x	y	z
x	6.979	0.216	0.000
y	0.216	8.757	0.000
z	0.000	0.000	8.128

<r²> (average value of r²) Å²

<r²>	171.532
(<r²>)^1/2	13.097

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)