CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-251.813928
Energy at 298.15K	-251.827465
Nuclear repulsion energy	254.458732

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3481	3331	2.81
2	A	3130	2995	81.16
3	A	3108	2973	13.10
4	A	3079	2946	36.78
5	A	3062	2929	32.93
6	A	2927	2801	76.08
7	A	1695	1621	28.75
8	A	1548	1481	1.89
9	A	1523	1457	4.09
10	A	1426	1364	21.61
11	A	1350	1291	0.79
12	A	1324	1267	0.24
13	A	1257	1203	1.80
14	A	1214	1162	2.95
15	A	1137	1088	9.07
16	A	1069	1023	0.12
17	A	1001	958	17.09
18	A	920	880	41.81
19	A	901	862	30.18
20	A	878	840	56.71
21	A	769	736	1.44
22	A	541	518	2.73
23	A	463	443	10.82
24	A	185	177	1.26
25	A	3569	3414	0.12
26	A	3113	2979	8.04
27	A	3099	2965	37.57
28	A	3066	2933	30.99
29	A	3058	2925	29.53
30	A	1520	1454	2.22
31	A	1508	1443	0.15
32	A	1412	1350	2.28
33	A	1347	1289	0.26
34	A	1313	1256	0.17
35	A	1293	1237	1.32
36	A	1237	1183	0.07
37	A	1211	1158	0.52
38	A	1050	1005	0.08
39	A	989	946	0.01
40	A	960	919	3.23
41	A	828	792	0.01
42	A	633	605	0.05
43	A	355	339	14.40
44	A	250	239	35.54
45	A	49	47	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34922.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 33410.1 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*

A	B	C
0.21287	0.10015	0.07484

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.021	1.894	0.000
C2	0.000	0.851	0.000
H3	1.034	1.252	0.000
H4	-0.895	2.496	0.812
H5	-0.895	2.496	-0.812
C6	0.652	-1.355	0.778
C7	0.652	-1.355	-0.778
C8	-0.141	-0.101	-1.190
C9	-0.141	-0.101	1.190
H10	0.211	-2.267	-1.193
H11	0.211	-2.267	1.193
H12	1.679	-1.304	1.158
H13	1.679	-1.304	-1.158
H14	-1.209	-0.331	-1.305
H15	-1.209	-0.331	1.305
H16	0.205	0.333	-2.136
H17	0.205	0.333	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4593	2.1526	1.0184	1.0184	3.7359	3.7359	2.4845	2.4845	4.5003	4.5003	4.3428	4.3428	2.5867	2.5867	2.9159	2.9159
C2	1.4593		1.1088	2.0405	2.0405	2.4280	2.4280	1.5312	1.5312	3.3450	3.3450	2.9676	2.9676	2.1359	2.1359	2.2075	2.2075
H3	2.1526	1.1088		2.4343	2.4343	2.7467	2.7467	2.1517	2.1517	3.8054	3.8054	2.8796	2.8796	3.0394	3.0394	2.4683	2.4683
H4	1.0184	2.0405	2.4343		1.6244	4.1493	4.4433	3.3648	2.7303	5.2841	4.9035	4.6023	4.9945	3.5456	2.8865	3.8180	2.7637
H5	1.0184	2.0405	2.4343	1.6244		4.4433	4.1493	2.7303	3.3648	4.9035	5.2841	4.9945	4.6023	2.8865	3.5456	2.7637	3.8180
C6	3.7359	2.4280	2.7467	4.1493	4.4433		1.5552	2.4643	1.5395	2.2161	1.0951	1.0963	2.1920	2.9743	2.1880	3.3966	2.2121
C7	3.7359	2.4280	2.7467	4.4433	4.1493	1.5552		1.5395	2.4643	1.0951	2.2161	2.1920	1.0963	2.1880	2.9743	2.2121	3.3966
C8	2.4845	1.5312	2.1517	3.3648	2.7303	2.4643	1.5395		2.3809	2.1935	3.2395	3.2057	2.1819	1.0978	2.7238	1.0969	3.3725
C9	2.4845	1.5312	2.1517	2.7303	3.3648	1.5395	2.4643	2.3809		3.2395	2.1935	2.1819	3.2057	2.7238	1.0978	3.3725	1.0969
H10	4.5003	3.3450	3.8054	5.2841	4.9035	2.2161	1.0951	2.1935	3.2395		2.3869	2.9346	1.7556	2.4026	3.4644	2.7653	4.2242
H11	4.5003	3.3450	3.8054	4.9035	5.2841	1.0951	2.2161	3.2395	2.1935	2.3869		1.7556	2.9346	3.4644	2.4026	4.2242	2.7653
H12	4.3428	2.9676	2.8796	4.6023	4.9945	1.0963	2.1920	3.2057	2.1819	2.9346	1.7556		2.3167	3.9182	3.0505	3.9630	2.4100
H13	4.3428	2.9676	2.8796	4.9945	4.6023	2.1920	1.0963	2.1819	3.2057	1.7556	2.9346	2.3167		3.0505	3.9182	2.4100	3.9630
H14	2.5867	2.1359	3.0394	3.5456	2.8865	2.9743	2.1880	1.0978	2.7238	2.4026	3.4644	3.9182	3.0505		2.6100	1.7696	3.7790
H15	2.5867	2.1359	3.0394	2.8865	3.5456	2.1880	2.9743	2.7238	1.0978	3.4644	2.4026	3.0505	3.9182	2.6100		3.7790	1.7696
H16	2.9159	2.2075	2.4683	3.8180	2.7637	3.3966	2.2121	1.0969	3.3725	2.7653	4.2242	3.9630	2.4100	1.7696	3.7790		4.2719
H17	2.9159	2.2075	2.4683	2.7637	3.8180	2.2121	3.3966	3.3725	1.0969	4.2242	2.7653	2.4100	3.9630	3.7790	1.7696	4.2719

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.197	N1	C2	C8	112.341
N1	C2	C9	112.341	C2	N1	H4	109.602
C2	N1	H5	109.602	C2	C8	C7	104.501
C2	C8	H14	107.523	C2	C8	H16	113.233
C2	C9	C6	104.501	C2	C9	H15	107.523
C2	C9	H17	113.233	H3	C2	C8	108.111
H3	C2	C9	108.111	H4	N1	H5	105.791
C6	C7	C8	105.554	C6	C7	H10	112.317
C6	C7	H13	110.324	C6	C9	H15	111.014
C6	C9	H17	113.006	C7	C6	C9	105.554
C7	C6	H11	112.317	C7	C6	H12	110.324
C7	C8	H14	111.014	C7	C8	H16	113.006
C8	C2	C9	102.054	C8	C7	H10	111.617
C8	C7	H13	110.623	C9	C6	H11	111.617
C9	C6	H12	110.623	H10	C7	H13	106.476
H11	C6	H12	106.476	H14	C8	H16	107.476
H15	C9	H17	107.476

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	N	-0.750	-1.029
2	C	-0.011	0.426
3	H	0.129	-0.055
4	H	0.311	0.367
5	H	0.311	0.367
6	C	-0.327	-0.106
7	C	-0.327	-0.106
8	C	-0.320	-0.108
9	C	-0.320	-0.108
10	H	0.165	0.045
11	H	0.165	0.045
12	H	0.161	0.041
13	H	0.161	0.041
14	H	0.174	0.066
15	H	0.174	0.066
16	H	0.153	0.024
17	H	0.153	0.024

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

	x	y	z	Total
	1.123	0.721	0.000	1.335
CHELPG
AIM
ESP	1.125	0.711	0.000	1.331

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.648	1.528	0.000
y	1.528	-34.468	0.000
z	0.000	0.000	-37.446

Traceless
	x	y	z
x	-5.691	1.528	0.000
y	1.528	5.079	0.000
z	0.000	0.000	0.612

Polar
3z²-r²	1.224
x²-y²	-7.180
xy	1.528
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	171.068
(<r²>)^1/2	13.079

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)