CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-251.838225
Energy at 298.15K	-251.851723
Nuclear repulsion energy	254.639990

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3507	3372	0.98
2	A	3121	3000	71.35
3	A	3098	2978	11.32
4	A	3069	2950	37.53
5	A	3049	2931	30.65
6	A	2919	2806	66.95
7	A	1652	1588	24.76
8	A	1516	1457	1.96
9	A	1492	1434	3.38
10	A	1403	1349	20.50
11	A	1331	1279	1.09
12	A	1305	1255	0.21
13	A	1240	1192	1.66
14	A	1198	1152	2.90
15	A	1131	1087	9.34
16	A	1062	1021	0.08
17	A	987	949	12.44
18	A	911	876	18.32
19	A	894	859	19.00
20	A	868	834	82.07
21	A	759	730	1.16
22	A	538	518	2.97
23	A	456	439	9.15
24	A	181	174	1.05
25	A	3588	3449	0.16
26	A	3103	2984	7.39
27	A	3089	2970	35.86
28	A	3055	2937	25.99
29	A	3045	2927	29.58
30	A	1488	1431	1.63
31	A	1478	1421	0.10
32	A	1393	1339	2.21
33	A	1328	1277	0.05
34	A	1295	1245	0.15
35	A	1279	1230	1.05
36	A	1223	1176	0.11
37	A	1196	1150	0.30
38	A	1041	1001	0.08
39	A	977	939	0.00
40	A	954	917	2.72
41	A	818	787	0.01
42	A	631	607	0.04
43	A	353	339	10.20
44	A	236	227	28.30
45	A	45	44	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34650.0 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 33312.5 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 B3PW91/6-31G(2df,p)

A	B	C
0.21309	0.10028	0.07491

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.017	1.895	0.000
C2	0.000	0.850	0.000
H3	1.033	1.249	0.000
H4	-0.892	2.495	0.810
H5	-0.892	2.495	-0.810
C6	0.650	-1.354	0.777
C7	0.650	-1.354	-0.777
C8	-0.141	-0.101	-1.190
C9	-0.141	-0.101	1.190
H10	0.209	-2.265	-1.193
H11	0.209	-2.265	1.193
H12	1.676	-1.306	1.157
H13	1.676	-1.306	-1.157
H14	-1.208	-0.330	-1.308
H15	-1.208	-0.330	1.308
H16	0.206	0.333	-2.134
H17	0.206	0.333	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4579	2.1496	1.0154	1.0154	3.7337	3.7337	2.4836	2.4836	4.4980	4.4980	4.3401	4.3401	2.5875	2.5875	2.9141	2.9141
C2	1.4579		1.1075	2.0385	2.0385	2.4264	2.4264	1.5306	1.5306	3.3426	3.3426	2.9661	2.9661	2.1359	2.1359	2.2056	2.2056
H3	2.1496	1.1075		2.4319	2.4319	2.7441	2.7441	2.1494	2.1494	3.8016	3.8016	2.8779	2.8779	3.0373	3.0373	2.4653	2.4653
H4	1.0154	2.0385	2.4319		1.6192	4.1467	4.4398	3.3620	2.7292	5.2800	4.9007	4.6002	4.9910	3.5442	2.8853	3.8140	2.7634
H5	1.0154	2.0385	2.4319	1.6192		4.4398	4.1467	2.7292	3.3620	4.9007	5.2800	4.9910	4.6002	2.8853	3.5442	2.7634	3.8140
C6	3.7337	2.4264	2.7441	4.1467	4.4398		1.5544	2.4632	1.5385	2.2144	1.0937	1.0949	2.1901	2.9746	2.1868	3.3937	2.2099
C7	3.7337	2.4264	2.7441	4.4398	4.1467	1.5544		1.5385	2.4632	1.0937	2.2144	2.1901	1.0949	2.1868	2.9746	2.2099	3.3937
C8	2.4836	1.5306	2.1494	3.3620	2.7292	2.4632	1.5385		2.3807	2.1921	3.2379	3.2038	2.1802	1.0969	2.7260	1.0952	3.3705
C9	2.4836	1.5306	2.1494	2.7292	3.3620	1.5385	2.4632	2.3807		3.2379	2.1921	2.1802	3.2038	2.7260	1.0969	3.3705	1.0952
H10	4.4980	3.3426	3.8016	5.2800	4.9007	2.2144	1.0937	2.1921	3.2379		2.3853	2.9312	1.7523	2.4015	3.4652	2.7630	4.2207
H11	4.4980	3.3426	3.8016	4.9007	5.2800	1.0937	2.2144	3.2379	2.1921	2.3853		1.7523	2.9312	3.4652	2.4015	4.2207	2.7630
H12	4.3401	2.9661	2.8779	4.6002	4.9910	1.0949	2.1901	3.2038	2.1802	2.9312	1.7523		2.3147	3.9172	3.0477	3.9594	2.4078
H13	4.3401	2.9661	2.8779	4.9910	4.6002	2.1901	1.0949	2.1802	3.2038	1.7523	2.9312	2.3147		3.0477	3.9172	2.4078	3.9594
H14	2.5875	2.1359	3.0373	3.5442	2.8853	2.9746	2.1868	1.0969	2.7260	2.4015	3.4652	3.9172	3.0477		2.6161	1.7664	3.7797
H15	2.5875	2.1359	3.0373	2.8853	3.5442	2.1868	2.9746	2.7260	1.0969	3.4652	2.4015	3.0477	3.9172	2.6161		3.7797	1.7664
H16	2.9141	2.2056	2.4653	3.8140	2.7634	3.3937	2.2099	1.0952	3.3705	2.7630	4.2207	3.9594	2.4078	1.7664	3.7797		4.2680
H17	2.9141	2.2056	2.4653	2.7634	3.8140	2.2099	3.3937	3.3705	1.0952	4.2207	2.7630	2.4078	3.9594	3.7797	1.7664	4.2680

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.140	N1	C2	C8	112.398
N1	C2	C9	112.398	C2	N1	H4	109.718
C2	N1	H5	109.718	C2	C8	C7	104.487
C2	C8	H14	107.616	C2	C8	H16	113.235
C2	C9	C6	104.487	C2	C9	H15	107.616
C2	C9	H17	113.235	H3	C2	C8	108.059
H3	C2	C9	108.059	H4	N1	H5	105.749
C6	C7	C8	105.579	C6	C7	H10	112.327
C6	C7	H13	110.318	C6	C9	H15	111.046
C6	C9	H17	113.005	C7	C6	C9	105.579
C7	C6	H11	112.327	C7	C6	H12	110.318
C7	C8	H14	111.046	C7	C8	H16	113.005
C8	C2	C9	102.105	C8	C7	H10	111.663
C8	C7	H13	110.644	C9	C6	H11	111.663
C9	C6	H12	110.644	H10	C7	H13	106.383
H11	C6	H12	106.383	H14	C8	H16	107.373
H15	C9	H17	107.373

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.572
2	C	0.021
3	H	0.077
4	H	0.244
5	H	0.244
6	C	-0.256
7	C	-0.256
8	C	-0.242
9	C	-0.242
10	H	0.125
11	H	0.125
12	H	0.123
13	H	0.123
14	H	0.132
15	H	0.132
16	H	0.111
17	H	0.111

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

	x	y	z	Total
	0.980	0.649	0.000	1.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.100	1.407	0.000
y	1.407	-34.854	0.000
z	0.000	0.000	-37.423

Traceless
	x	y	z
x	-4.962	1.407	0.000
y	1.407	4.407	0.000
z	0.000	0.000	0.554

Polar
3z²-r²	1.108
x²-y²	-6.246
xy	1.407
xz	0.000
yz	0.000

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

	x	y	z
x	8.054	-0.739	0.000
y	-0.739	9.421	0.000
z	0.000	0.000	8.931

<r²> (average value of r²) Å²

<r²>	170.861
(<r²>)^1/2	13.071

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3PW91/6-31G(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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)