CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-44.698344
Energy at 298.15K	-44.711672
Nuclear repulsion energy	140.576730

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3402	3.98
2	A	3125	3026	218.83
3	A	3096	2998	7.97
4	A	3062	2966	38.16
5	A	3041	2944	64.40
6	A	2921	2828	109.40
7	A	1676	1623	36.18
8	A	1529	1481	2.56
9	A	1511	1464	6.53
10	A	1392	1348	29.08
11	A	1336	1293	0.40
12	A	1308	1267	0.45
13	A	1239	1200	3.64
14	A	1193	1156	0.80
15	A	1124	1088	13.79
16	A	1060	1026	0.41
17	A	981	950	4.33
18	A	896	868	2.62
19	A	868	841	0.28
20	A	760	736	10.54
21	A	644	624	208.20
22	A	532	515	5.83
23	A	457	443	20.39
24	A	177	171	0.90
25	A	3635	3521	0.01
26	A	3103	3005	12.81
27	A	3072	2975	19.65
28	A	3045	2948	131.83
29	A	3034	2938	10.23
30	A	1508	1461	6.06
31	A	1499	1452	0.10
32	A	1380	1337	1.94
33	A	1334	1292	0.98
34	A	1310	1269	0.25
35	A	1269	1228	0.54
36	A	1203	1165	1.69
37	A	1181	1144	0.89
38	A	1031	999	1.30
39	A	965	935	0.19
40	A	935	906	5.92
41	A	813	787	0.41
42	A	629	610	0.16
43	A	344	333	10.82
44	A	217	211	42.91
45	A	52	50	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34499.9 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 33409.7 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/CEP-31G

A	B	C
0.20637	0.09695	0.07236

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.066	1.895	0.000
C2	0.000	0.860	0.000
H3	1.024	1.301	0.000
H4	-1.096	2.469	0.846
H5	-1.096	2.469	-0.846
C6	0.690	-1.377	0.791
C7	0.690	-1.377	-0.791
C8	-0.129	-0.108	-1.212
C9	-0.129	-0.108	1.212
H10	0.245	-2.298	-1.203
H11	0.245	-2.298	1.203
H12	1.724	-1.320	1.175
H13	1.724	-1.320	-1.175
H14	-1.199	-0.351	-1.335
H15	-1.199	-0.351	1.335
H16	0.232	0.333	-2.158
H17	0.232	0.333	2.158

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4856	2.1731	1.0228	1.0228	3.7963	3.7963	2.5220	2.5220	4.5547	4.5547	4.4159	4.4159	2.6161	2.6161	2.9636	2.9636
C2	1.4856		1.1154	2.1225	2.1225	2.4709	2.4709	1.5568	1.5568	3.3884	3.3884	3.0176	3.0176	2.1650	2.1650	2.2339	2.2339
H3	2.1731	1.1154		2.5640	2.5640	2.8124	2.8124	2.1877	2.1877	3.8744	3.8744	2.9567	2.9567	3.0752	3.0752	2.4949	2.4949
H4	1.0228	2.1225	2.5640		1.6911	4.2409	4.5453	3.4371	2.7775	5.3593	4.9653	4.7349	5.1374	3.5667	2.8646	3.9180	2.8374
H5	1.0228	2.1225	2.5640	1.6911		4.5453	4.2409	2.7775	3.4371	4.9653	5.3593	5.1374	4.7349	2.8646	3.5667	2.8374	3.9180
C6	3.7963	2.4709	2.8124	4.2409	4.5453		1.5815	2.5081	1.5673	2.2408	1.1031	1.1045	2.2217	3.0232	2.2173	3.4396	2.2369
C7	3.7963	2.4709	2.8124	4.5453	4.2409	1.5815		1.5673	2.5081	1.1031	2.2408	2.2217	1.1045	2.2173	3.0232	2.2369	3.4396
C8	2.5220	1.5568	2.1877	3.4371	2.7775	2.5081	1.5673		2.4242	2.2214	3.2812	3.2555	2.2140	1.1045	2.7737	1.1047	3.4184
C9	2.5220	1.5568	2.1877	2.7775	3.4371	1.5673	2.5081	2.4242		3.2812	2.2214	2.2140	3.2555	2.7737	1.1045	3.4184	1.1047
H10	4.5547	3.3884	3.8744	5.3593	4.9653	2.2408	1.1031	2.2214	3.2812		2.4057	2.9661	1.7734	2.4276	3.5096	2.7993	4.2686
H11	4.5547	3.3884	3.8744	4.9653	5.3593	1.1031	2.2408	3.2812	2.2214	2.4057		1.7734	2.9661	3.5096	2.4276	4.2686	2.7993
H12	4.4159	3.0176	2.9567	4.7349	5.1374	1.1045	2.2217	3.2555	2.2140	2.9661	1.7734		2.3497	3.9728	3.0836	4.0087	2.4344
H13	4.4159	3.0176	2.9567	5.1374	4.7349	2.2217	1.1045	2.2140	3.2555	1.7734	2.9661	2.3497		3.0836	3.9728	2.4344	4.0087
H14	2.6161	2.1650	3.0752	3.5667	2.8646	3.0232	2.2173	1.1045	2.7737	2.4276	3.5096	3.9728	3.0836		2.6704	1.7871	3.8368
H15	2.6161	2.1650	3.0752	2.8646	3.5667	2.2173	3.0232	2.7737	1.1045	3.5096	2.4276	3.0836	3.9728	2.6704		3.8368	1.7871
H16	2.9636	2.2339	2.4949	3.9180	2.8374	3.4396	2.2369	1.1047	3.4184	2.7993	4.2686	4.0087	2.4344	1.7871	3.8368		4.3168
H17	2.9636	2.2339	2.4949	2.8374	3.9180	2.2369	3.4396	3.4184	1.1047	4.2686	2.7993	2.4344	4.0087	3.8368	1.7871	4.3168

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.557	N1	C2	C8	111.960
N1	C2	C9	111.960	C2	N1	H4	114.333
C2	N1	H5	114.333	C2	C8	C7	104.538
C2	C8	H14	107.671	C2	C8	H16	113.044
C2	C9	C6	104.538	C2	C9	H15	107.671
C2	C9	H17	113.044	H3	C2	C8	108.781
H3	C2	C9	108.781	H4	N1	H5	111.521
C6	C7	C8	105.595	C6	C7	H10	111.937
C6	C7	H13	110.350	C6	C9	H15	110.991
C6	C9	H17	112.527	C7	C6	C9	105.595
C7	C6	H11	111.937	C7	C6	H12	110.350
C7	C8	H14	110.991	C7	C8	H16	112.527
C8	C2	C9	102.261	C8	C7	H10	111.395
C8	C7	H13	110.728	C9	C6	H11	111.395
C9	C6	H12	110.728	H10	C7	H13	106.898
H11	C6	H12	106.898	H14	C8	H16	107.984
H15	C9	H17	107.984

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	N	-0.510
2	C	-0.043
3	H	0.137
4	H	0.237
5	H	0.237
6	C	-0.284
7	C	-0.284
8	C	-0.304
9	C	-0.304
10	H	0.153
11	H	0.153
12	H	0.120
13	H	0.120
14	H	0.125
15	H	0.125
16	H	0.162
17	H	0.162

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

	x	y	z	Total
	1.038	0.738	0.000	1.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.556	0.902	0.000
y	0.902	-34.670	0.000
z	0.000	0.000	-37.516

Traceless
	x	y	z
x	-5.463	0.902	0.000
y	0.902	4.866	0.000
z	0.000	0.000	0.597

Polar
3z²-r²	1.194
x²-y²	-6.885
xy	0.902
xz	0.000
yz	0.000

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

	x	y	z
x	7.671	-1.114	0.000
y	-1.114	9.037	0.000
z	0.000	0.000	8.827

<r²> (average value of r²) Å²

<r²>	147.099
(<r²>)^1/2	12.128

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)