CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-250.206571
Energy at 298.15K	-250.220467
Nuclear repulsion energy	255.342447

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3371	0.59
2	A	3258	2941	130.20
3	A	3234	2919	23.03
4	A	3213	2900	30.84
5	A	3194	2882	51.44
6	A	3085	2785	78.99
7	A	1804	1629	36.81
8	A	1658	1496	1.66
9	A	1631	1473	3.15
10	A	1553	1402	23.45
11	A	1467	1324	1.46
12	A	1435	1295	0.57
13	A	1357	1225	2.15
14	A	1313	1185	4.60
15	A	1208	1091	19.08
16	A	1125	1016	1.20
17	A	1067	963	14.76
18	A	974	879	60.69
19	A	947	855	28.89
20	A	920	831	53.53
21	A	817	737	0.61
22	A	576	520	3.25
23	A	496	448	10.33
24	A	196	177	1.18
25	A	3818	3446	0.30
26	A	3239	2924	8.04
27	A	3222	2908	46.51
28	A	3196	2885	75.55
29	A	3188	2877	12.53
30	A	1630	1471	1.26
31	A	1615	1458	0.07
32	A	1530	1381	3.33
33	A	1467	1324	0.02
34	A	1428	1289	0.10
35	A	1388	1253	0.73
36	A	1331	1201	0.00
37	A	1312	1184	0.78
38	A	1117	1009	0.02
39	A	1060	957	0.02
40	A	1009	911	2.61
41	A	886	799	0.00
42	A	677	611	0.00
43	A	376	339	11.51
44	A	265	239	39.22
45	A	49	44	0.10

Unscaled Zero Point Vibrational Energy (zpe) 37032.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33425.4 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**

A	B	C
0.21392	0.10066	0.07511

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.003	1.898	0.000
C2	0.000	0.848	0.000
H3	1.021	1.246	0.000
H4	-0.903	2.485	0.805
H5	-0.903	2.485	-0.805
C6	0.647	-1.355	0.777
C7	0.647	-1.355	-0.777
C8	-0.143	-0.100	-1.191
C9	-0.143	-0.100	1.191
H10	0.207	-2.257	-1.187
H11	0.207	-2.257	1.187
H12	1.664	-1.306	1.154
H13	1.664	-1.306	-1.154
H14	-1.198	-0.330	-1.312
H15	-1.198	-0.330	1.312
H16	0.209	0.330	-2.124
H17	0.209	0.330	2.124

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4517	2.1263	1.0011	1.0011	3.7289	3.7289	2.4796	2.4796	4.4873	4.4873	4.3251	4.3251	2.5926	2.5926	2.9044	2.9044
C2	1.4517		1.0956	2.0354	2.0354	2.4239	2.4239	1.5289	1.5289	3.3309	3.3309	2.9563	2.9563	2.1319	2.1319	2.1961	2.1961
H3	2.1263	1.0956		2.4261	2.4261	2.7398	2.7398	2.1412	2.1412	3.7872	3.7872	2.8733	2.8733	3.0214	3.0214	2.4514	2.4514
H4	1.0011	2.0354	2.4261		1.6091	4.1412	4.4328	3.3530	2.7223	5.2619	4.8856	4.5918	4.9797	3.5342	2.8754	3.8021	2.7605
H5	1.0011	2.0354	2.4261	1.6091		4.4328	4.1412	2.7223	3.3530	4.8856	5.2619	4.9797	4.5918	2.8754	3.5342	2.7605	3.8021
C6	3.7289	2.4239	2.7398	4.1412	4.4328		1.5539	2.4636	1.5393	2.2054	1.0845	1.0856	2.1827	2.9699	2.1776	3.3834	2.2014
C7	3.7289	2.4239	2.7398	4.4328	4.1412	1.5539		1.5393	2.4636	1.0845	2.2054	2.1827	1.0856	2.1776	2.9699	2.2014	3.3834
C8	2.4796	1.5289	2.1412	3.3530	2.7223	2.4636	1.5393		2.3811	2.1853	3.2290	3.1961	2.1727	1.0864	2.7257	1.0865	3.3608
C9	2.4796	1.5289	2.1412	2.7223	3.3530	1.5393	2.4636	2.3811		3.2290	2.1853	2.1727	3.1961	2.7257	1.0864	3.3608	1.0865
H10	4.4873	3.3309	3.7872	5.2619	4.8856	2.2054	1.0845	2.1853	3.2290		2.3731	2.9164	1.7405	2.3886	3.4545	2.7522	4.2019
H11	4.4873	3.3309	3.7872	4.8856	5.2619	1.0845	2.2054	3.2290	2.1853	2.3731		1.7405	2.9164	3.4545	2.3886	4.2019	2.7522
H12	4.3251	2.9563	2.8733	4.5918	4.9797	1.0856	2.1827	3.1961	2.1727	2.9164	1.7405		2.3074	3.9020	3.0282	3.9419	2.3952
H13	4.3251	2.9563	2.8733	4.9797	4.5918	2.1827	1.0856	2.1727	3.1961	1.7405	2.9164	2.3074		3.0282	3.9020	2.3952	3.9419
H14	2.5926	2.1319	3.0214	3.5342	2.8754	2.9699	2.1776	1.0864	2.7257	2.3886	3.4545	3.9020	3.0282		2.6244	1.7531	3.7712
H15	2.5926	2.1319	3.0214	2.8754	3.5342	2.1776	2.9699	2.7257	1.0864	3.4545	2.3886	3.0282	3.9020	2.6244		3.7712	1.7531
H16	2.9044	2.1961	2.4514	3.8021	2.7605	3.3834	2.2014	1.0865	3.3608	2.7522	4.2019	3.9419	2.3952	1.7531	3.7712		4.2480
H17	2.9044	2.1961	2.4514	2.7605	3.8021	2.2014	3.3834	3.3608	1.0865	4.2019	2.7522	2.3952	3.9419	3.7712	1.7531	4.2480

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.421	N1	C2	C8	112.568
N1	C2	C9	112.568	C2	N1	H4	110.822
C2	N1	H5	110.822	C2	C8	C7	104.376
C2	C8	H14	108.010	C2	C8	H16	113.131
C2	C9	C6	104.376	C2	C9	H15	108.010
C2	C9	H17	113.131	H3	C2	C8	108.206
H3	C2	C9	108.206	H4	N1	H5	106.959
C6	C7	C8	105.586	C6	C7	H10	112.190
C6	C7	H13	110.306	C6	C9	H15	110.882
C6	C9	H17	112.806	C7	C6	C9	105.586
C7	C6	H11	112.190	C7	C6	H12	110.306
C7	C8	H14	110.882	C7	C8	H16	112.806
C8	C2	C9	102.285	C8	C7	H10	111.620
C8	C7	H13	110.546	C9	C6	H11	111.620
C9	C6	H12	110.546	H10	C7	H13	106.657
H11	C6	H12	106.657	H14	C8	H16	107.571
H15	C9	H17	107.571

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	N	-0.700	-1.106
2	C	0.062	0.551
3	H	0.088	-0.113
4	H	0.262	0.379
5	H	0.262	0.379
6	C	-0.236	-0.019
7	C	-0.236	-0.019
8	C	-0.222	-0.039
9	C	-0.222	-0.039
10	H	0.119	0.004
11	H	0.119	0.004
12	H	0.115	-0.003
13	H	0.115	-0.003
14	H	0.129	0.023
15	H	0.129	0.023
16	H	0.108	-0.011
17	H	0.108	-0.011

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

	x	y	z	Total
	1.126	0.665	0.000	1.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.294	1.618	0.000
y	1.618	-35.431	0.000
z	0.000	0.000	-38.108

Traceless
	x	y	z
x	-5.525	1.618	0.000
y	1.618	4.770	0.000
z	0.000	0.000	0.755

Polar
3z²-r²	1.510
x²-y²	-6.864
xy	1.618
xz	0.000
yz	0.000

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

	x	y	z
x	7.567	-0.607	0.000
y	-0.607	8.650	0.000
z	0.000	0.000	8.342

<r²> (average value of r²) Å²

<r²>	170.788
(<r²>)^1/2	13.069

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/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: HF/6-31G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)