CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-250.446992
Energy at 298.15K	-250.460474
Nuclear repulsion energy	253.256009

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3416	3277	3.69
2	A	3147	3019	60.37
3	A	3125	2998	5.89
4	A	3091	2965	22.32
5	A	3074	2950	27.86
6	A	2929	2810	73.36
7	A	1715	1645	20.98
8	A	1567	1503	3.14
9	A	1547	1484	8.42
10	A	1409	1352	29.95
11	A	1352	1297	0.61
12	A	1338	1283	0.84
13	A	1267	1216	1.77
14	A	1217	1168	0.23
15	A	1125	1079	4.15
16	A	1051	1008	0.10
17	A	998	957	3.31
18	A	901	864	2.09
19	A	879	843	0.14
20	A	772	740	6.07
21	A	731	701	179.34
22	A	546	524	3.90
23	A	460	442	15.98
24	A	185	177	0.99
25	A	3513	3371	0.16
26	A	3131	3004	7.45
27	A	3112	2986	17.55
28	A	3077	2952	42.21
29	A	3071	2946	13.03
30	A	1539	1477	5.78
31	A	1531	1468	0.97
32	A	1409	1352	0.54
33	A	1358	1303	1.29
34	A	1329	1275	0.55
35	A	1308	1255	2.93
36	A	1243	1192	0.41
37	A	1218	1169	1.89
38	A	1042	1000	0.27
39	A	1006	966	0.26
40	A	942	903	4.16
41	A	833	800	0.00
42	A	644	618	0.13
43	A	351	337	14.06
44	A	240	231	43.08
45	A	41	40	0.09

Unscaled Zero Point Vibrational Energy (zpe) 34888.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33471.6 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 B3PW91/3-21G*

A	B	C
0.21079	0.09923	0.07424

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.073	1.869	0.000
C2	0.000	0.862	0.000
H3	1.028	1.278	0.000
H4	-1.039	2.461	0.835
H5	-1.039	2.461	-0.835
C6	0.691	-1.347	0.785
C7	0.691	-1.347	-0.785
C8	-0.138	-0.101	-1.195
C9	-0.138	-0.101	1.195
H10	0.258	-2.267	-1.192
H11	0.258	-2.267	1.192
H12	1.717	-1.263	1.160
H13	1.717	-1.263	-1.160
H14	-1.204	-0.347	-1.273
H15	-1.204	-0.347	1.273
H16	0.197	0.338	-2.142
H17	0.197	0.338	2.142

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4718	2.1831	1.0242	1.0242	3.7514	3.7514	2.4871	2.4871	4.5052	4.5052	4.3520	4.3520	2.5593	2.5593	2.9238	2.9238
C2	1.4718		1.1089	2.0818	2.0818	2.4441	2.4441	1.5414	1.5414	3.3579	3.3579	2.9679	2.9679	2.1292	2.1292	2.2143	2.2143
H3	2.1831	1.1089		2.5241	2.5241	2.7603	2.7603	2.1658	2.1658	3.8177	3.8177	2.8764	2.8764	3.0404	3.0404	2.4828	2.4828
H4	1.0242	2.0818	2.5241		1.6707	4.1828	4.4854	3.3911	2.7397	5.3048	4.9151	4.6439	5.0441	3.5154	2.8467	3.8604	2.7828
H5	1.0242	2.0818	2.5241	1.6707		4.4854	4.1828	2.7397	3.3911	4.9151	5.3048	5.0441	4.6439	2.8467	3.5154	2.7828	3.8604
C6	3.7514	2.4441	2.7603	4.1828	4.4854		1.5699	2.4820	1.5516	2.2226	1.0946	1.0959	2.2009	2.9711	2.1976	3.4134	2.2192
C7	3.7514	2.4441	2.7603	4.4854	4.1828	1.5699		1.5516	2.4820	1.0946	2.2226	2.2009	1.0959	2.1976	2.9711	2.2192	3.4134
C8	2.4871	1.5414	2.1658	3.3911	2.7397	2.4820	1.5516		2.3905	2.2012	3.2470	3.2154	2.1889	1.0967	2.7001	1.0963	3.3829
C9	2.4871	1.5414	2.1658	2.7397	3.3911	1.5516	2.4820	2.3905		3.2470	2.2012	2.1889	3.2154	2.7001	1.0967	3.3829	1.0963
H10	4.5052	3.3579	3.8177	5.3048	4.9151	2.2226	1.0946	2.2012	3.2470		2.3834	2.9442	1.7713	2.4144	3.4495	2.7729	4.2310
H11	4.5052	3.3579	3.8177	4.9151	5.3048	1.0946	2.2226	3.2470	2.2012	2.3834		1.7713	2.9442	3.4495	2.4144	4.2310	2.7729
H12	4.3520	2.9679	2.8764	4.6439	5.0441	1.0959	2.2009	3.2154	2.1889	2.9442	1.7713		2.3206	3.9107	3.0633	3.9722	2.4157
H13	4.3520	2.9679	2.8764	5.0441	4.6439	2.2009	1.0959	2.1889	3.2154	1.7713	2.9442	2.3206		3.0633	3.9107	2.4157	3.9722
H14	2.5593	2.1292	3.0404	3.5154	2.8467	2.9711	2.1976	1.0967	2.7001	2.4144	3.4495	3.9107	3.0633		2.5466	1.7852	3.7547
H15	2.5593	2.1292	3.0404	2.8467	3.5154	2.1976	2.9711	2.7001	1.0967	3.4495	2.4144	3.0633	3.9107	2.5466		3.7547	1.7852
H16	2.9238	2.2143	2.4828	3.8604	2.7828	3.4134	2.2192	1.0963	3.3829	2.7729	4.2310	3.9722	2.4157	1.7852	3.7547		4.2846
H17	2.9238	2.2143	2.4828	2.7828	3.8604	2.2192	3.4134	3.3829	1.0963	4.2310	2.7729	2.4157	3.9722	3.7547	1.7852	4.2846

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.815	N1	C2	C8	111.239
N1	C2	C9	111.239	C2	N1	H4	111.774
C2	N1	H5	111.774	C2	C8	C7	104.410
C2	C8	H14	106.406	C2	C8	H16	113.092
C2	C9	C6	104.410	C2	C9	H15	106.406
C2	C9	H17	113.092	H3	C2	C8	108.506
H3	C2	C9	108.506	H4	N1	H5	109.287
C6	C7	C8	105.333	C6	C7	H10	111.815
C6	C7	H13	110.028	C6	C9	H15	110.991
C6	C9	H17	112.741	C7	C6	C9	105.333
C7	C6	H11	111.815	C7	C6	H12	110.028
C7	C8	H14	110.991	C7	C8	H16	112.741
C8	C2	C9	101.688	C8	C7	H10	111.402
C8	C7	H13	110.351	C9	C6	H11	111.402
C9	C6	H12	110.351	H10	C7	H13	107.923
H11	C6	H12	107.923	H14	C8	H16	108.985
H15	C9	H17	108.985

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.685
2	C	-0.092
3	H	0.180
4	H	0.276
5	H	0.276
6	C	-0.427
7	C	-0.427
8	C	-0.406
9	C	-0.406
10	H	0.215
11	H	0.215
12	H	0.212
13	H	0.212
14	H	0.229
15	H	0.229
16	H	0.200
17	H	0.200

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

	x	y	z	Total
	0.971	0.897	0.000	1.322
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.601	0.728	0.000
y	0.728	-34.142	0.000
z	0.000	0.000	-37.471

Traceless
	x	y	z
x	-5.795	0.728	0.000
y	0.728	5.394	0.000
z	0.000	0.000	0.401

Polar
3z²-r²	0.801
x²-y²	-7.459
xy	0.728
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>	172.192
(<r²>)^1/2	13.122

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)