CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-251.900177
Energy at 298.15K	-251.913704
Nuclear repulsion energy	253.672305

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3314	4.19
2	A	3114	2990	92.22
3	A	3091	2968	16.90
4	A	3067	2946	35.15
5	A	3051	2930	34.60
6	A	2917	2801	76.51
7	A	1694	1627	25.18
8	A	1553	1491	1.32
9	A	1530	1469	2.97
10	A	1427	1370	19.67
11	A	1353	1299	2.02
12	A	1328	1275	0.38
13	A	1257	1207	1.91
14	A	1214	1166	2.53
15	A	1122	1078	9.24
16	A	1055	1013	0.23
17	A	999	960	18.06
18	A	916	880	69.18
19	A	893	857	22.97
20	A	872	837	30.51
21	A	769	739	1.06
22	A	539	518	2.39
23	A	466	447	10.58
24	A	183	176	1.19
25	A	3532	3392	0.81
26	A	3097	2974	7.34
27	A	3082	2960	43.02
28	A	3054	2932	28.93
29	A	3047	2926	31.46
30	A	1527	1466	1.08
31	A	1516	1456	0.09
32	A	1413	1357	3.28
33	A	1350	1297	0.02
34	A	1319	1266	0.31
35	A	1294	1242	1.30
36	A	1237	1188	0.00
37	A	1213	1164	0.53
38	A	1042	1001	0.02
39	A	992	952	0.05
40	A	950	912	2.49
41	A	827	794	0.00
42	A	635	610	0.04
43	A	354	340	13.89
44	A	248	238	34.17
45	A	51	49	0.07

Unscaled Zero Point Vibrational Energy (zpe) 34817.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33435.7 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 B3LYP/6-31G*

A	B	C
0.21141	0.09948	0.07427

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.028	1.899	0.000
C2	0.000	0.855	0.000
H3	1.031	1.261	0.000
H4	-0.901	2.502	0.812
H5	-0.901	2.502	-0.812
C6	0.652	-1.361	0.781
C7	0.652	-1.361	-0.781
C8	-0.138	-0.100	-1.196
C9	-0.138	-0.100	1.196
H10	0.206	-2.271	-1.196
H11	0.206	-2.271	1.196
H12	1.679	-1.317	1.161
H13	1.679	-1.317	-1.161
H14	-1.204	-0.327	-1.319
H15	-1.204	-0.327	1.319
H16	0.217	0.336	-2.138
H17	0.217	0.336	2.138

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4655	2.1554	1.0199	1.0199	3.7499	3.7499	2.4935	2.4935	4.5100	4.5100	4.3609	4.3609	2.5938	2.5938	2.9265	2.9265
C2	1.4655		1.1083	2.0463	2.0463	2.4381	2.4381	1.5363	1.5363	3.3527	3.3527	2.9802	2.9802	2.1419	2.1419	2.2109	2.2109
H3	2.1554	1.1083		2.4358	2.4358	2.7623	2.7623	2.1561	2.1561	3.8192	3.8192	2.9005	2.9005	3.0431	3.0431	2.4680	2.4680
H4	1.0199	2.0463	2.4358		1.6250	4.1642	4.4585	3.3745	2.7385	5.2955	4.9149	4.6221	5.0136	3.5557	2.8905	3.8275	2.7749
H5	1.0199	2.0463	2.4358	1.6250		4.4585	4.1642	2.7385	3.3745	4.9149	5.2955	5.0136	4.6221	2.8905	3.5557	2.7749	3.8275
C6	3.7499	2.4381	2.7623	4.1642	4.4585		1.5613	2.4747	1.5456	2.2210	1.0950	1.0961	2.1968	2.9877	2.1923	3.4045	2.2167
C7	3.7499	2.4381	2.7623	4.4585	4.1642	1.5613		1.5456	2.4747	1.0950	2.2210	2.1968	1.0961	2.1923	2.9877	2.2167	3.4045
C8	2.4935	1.5363	2.1561	3.3745	2.7385	2.4747	1.5456		2.3925	2.1984	3.2488	3.2154	2.1874	1.0975	2.7418	1.0969	3.3816
C9	2.4935	1.5363	2.1561	2.7385	3.3745	1.5456	2.4747	2.3925		3.2488	2.1984	2.1874	3.2154	2.7418	1.0975	3.3816	1.0969
H10	4.5100	3.3527	3.8192	5.2955	4.9149	2.2210	1.0950	2.1984	3.2488		2.3915	2.9385	1.7559	2.4046	3.4775	2.7722	4.2323
H11	4.5100	3.3527	3.8192	4.9149	5.2955	1.0950	2.2210	3.2488	2.1984	2.3915		1.7559	2.9385	3.4775	2.4046	4.2323	2.7722
H12	4.3609	2.9802	2.9005	4.6221	5.0136	1.0961	2.1968	3.2154	2.1874	2.9385	1.7559		2.3213	3.9301	3.0529	3.9691	2.4138
H13	4.3609	2.9802	2.9005	5.0136	4.6221	2.1968	1.0961	2.1874	3.2154	1.7559	2.9385	2.3213		3.0529	3.9301	2.4138	3.9691
H14	2.5938	2.1419	3.0431	3.5557	2.8905	2.9877	2.1923	1.0975	2.7418	2.4046	3.4775	3.9301	3.0529		2.6388	1.7692	3.7968
H15	2.5938	2.1419	3.0431	2.8905	3.5557	2.1923	2.9877	2.7418	1.0975	3.4775	2.4046	3.0529	3.9301	2.6388		3.7968	1.7692
H16	2.9265	2.2109	2.4680	3.8275	2.7749	3.4045	2.2167	1.0969	3.3816	2.7722	4.2323	3.9691	2.4138	1.7692	3.7968		4.2767
H17	2.9265	2.2109	2.4680	2.7749	3.8275	2.2167	3.4045	3.3816	1.0969	4.2323	2.7722	2.4138	3.9691	3.7968	1.7692	4.2767

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.017	N1	C2	C8	112.314
N1	C2	C9	112.314	C2	N1	H4	109.530
C2	N1	H5	109.530	C2	C8	C7	104.580
C2	C8	H14	107.661	C2	C8	H16	113.147
C2	C9	C6	104.580	C2	C9	H15	107.661
C2	C9	H17	113.147	H3	C2	C8	108.141
H3	C2	C9	108.141	H4	N1	H5	105.616
C6	C7	C8	105.599	C6	C7	H10	112.279
C6	C7	H13	110.285	C6	C9	H15	110.954
C6	C9	H17	112.949	C7	C6	C9	105.599
C7	C6	H11	112.279	C7	C6	H12	110.285
C7	C8	H14	110.954	C7	C8	H16	112.949
C8	C2	C9	102.270	C8	C7	H10	111.584
C8	C7	H13	110.643	C9	C6	H11	111.584
C9	C6	H12	110.643	H10	C7	H13	106.520
H11	C6	H12	106.520	H14	C8	H16	107.468
H15	C9	H17	107.468

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	N	-0.721	-1.017	-1.027	-1.010
2	C	0.034	0.479	0.359	0.429
3	H	0.100	-0.099	-0.029	-0.063
4	H	0.292	0.355	0.337	0.358
5	H	0.292	0.355	0.337	0.358
6	C	-0.273	-0.027	0.005	-0.087
7	C	-0.273	-0.027	0.005	-0.087
8	C	-0.268	-0.033	0.003	-0.081
9	C	-0.268	-0.033	0.003	-0.081
10	H	0.137	0.008	0.002	0.035
11	H	0.137	0.008	0.002	0.035
12	H	0.134	0.003	-0.005	0.031
13	H	0.134	0.003	-0.005	0.031
14	H	0.146	0.024	0.011	0.053
15	H	0.146	0.024	0.011	0.053
16	H	0.125	-0.010	-0.006	0.013
17	H	0.125	-0.010	-0.006	0.013

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

	x	y	Total
	1.114	0.702	1.316
CHELPG	1.093	0.701	1.299
AIM	-0.273	0.318	0.419
ESP	1.120	0.698	1.319

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.940	1.525	0.000
y	1.525	-34.879	0.000
z	0.000	0.000	-37.821

Traceless
	x	y	z
x	-5.590	1.525	0.000
y	1.525	5.002	0.000
z	0.000	0.000	0.588

Polar
3z²-r²	1.177
x²-y²	-7.062
xy	1.525
xz	0.000
yz	0.000

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

	x	y	z
x	7.785	-0.686	0.000
y	-0.686	9.073	0.000
z	0.000	0.000	8.636

<r²> (average value of r²) Å²

<r²>	172.304
(<r²>)^1/2	13.126

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)