CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-248.801920
Energy at 298.15K	-248.815717
Nuclear repulsion energy	254.063755

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3302	0.69
2	A	3290	2969	84.03
3	A	3267	2948	8.99
4	A	3242	2926	22.40
5	A	3222	2908	35.39
6	A	3121	2817	65.88
7	A	1845	1665	26.52
8	A	1680	1517	2.47
9	A	1659	1498	6.62
10	A	1527	1378	29.07
11	A	1468	1325	0.14
12	A	1448	1307	0.35
13	A	1363	1231	3.33
14	A	1319	1191	0.37
15	A	1177	1063	7.77
16	A	1105	998	1.37
17	A	1050	947	3.79
18	A	942	850	3.96
19	A	904	816	1.20
20	A	821	741	30.23
21	A	793	716	179.04
22	A	578	521	2.64
23	A	487	440	16.70
24	A	194	175	1.11
25	A	3751	3386	0.47
26	A	3273	2954	5.86
27	A	3252	2935	17.90
28	A	3225	2911	69.84
29	A	3217	2903	6.80
30	A	1655	1493	4.11
31	A	1645	1485	0.52
32	A	1523	1374	1.25
33	A	1479	1335	0.82
34	A	1443	1302	0.91
35	A	1406	1269	1.75
36	A	1334	1204	0.02
37	A	1314	1186	2.56
38	A	1109	1001	0.38
39	A	1073	968	0.12
40	A	976	881	3.52
41	A	889	802	0.00
42	A	689	622	0.10
43	A	364	329	8.66
44	A	247	223	48.36
45	A	50	45	0.13

Unscaled Zero Point Vibrational Energy (zpe) 37035.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 33428.0 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 HF/3-21G*

A	B	C
0.21180	0.09956	0.07436

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.064	1.871	0.000
C2	0.000	0.860	0.000
H3	1.005	1.285	0.000
H4	-1.070	2.443	0.827
H5	-1.070	2.443	-0.827
C6	0.688	-1.348	0.785
C7	0.688	-1.348	-0.785
C8	-0.136	-0.099	-1.196
C9	-0.136	-0.099	1.196
H10	0.257	-2.256	-1.185
H11	0.257	-2.256	1.185
H12	1.702	-1.269	1.157
H13	1.702	-1.269	-1.157
H14	-1.187	-0.344	-1.288
H15	-1.187	-0.344	1.288
H16	0.205	0.335	-2.129
H17	0.205	0.335	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4681	2.1508	1.0053	1.0053	3.7486	3.7486	2.4847	2.4847	4.4926	4.4926	4.3421	4.3421	2.5653	2.5653	2.9156	2.9156
C2	1.4681		1.0914	2.0824	2.0824	2.4423	2.4423	1.5389	1.5389	3.3432	3.3432	2.9612	2.9612	2.1250	2.1250	2.2018	2.2018
H3	2.1508	1.0914		2.5167	2.5167	2.7655	2.7655	2.1559	2.1559	3.8078	3.8078	2.8891	2.8891	3.0194	3.0194	2.4643	2.4643
H4	1.0053	2.0824	2.5167		1.6537	4.1796	4.4793	3.3804	2.7334	5.2811	4.8961	4.6452	5.0403	3.5003	2.8273	3.8476	2.7864
H5	1.0053	2.0824	2.5167	1.6537		4.4793	4.1796	2.7334	3.3804	4.8961	5.2811	5.0403	4.6452	2.8273	3.5003	2.7864	3.8476
C6	3.7486	2.4423	2.7655	4.1796	4.4793		1.5691	2.4826	1.5523	2.2109	1.0817	1.0828	2.1916	2.9698	2.1861	3.3991	2.2077
C7	3.7486	2.4423	2.7655	4.4793	4.1796	1.5691		1.5523	2.4826	1.0817	2.2109	2.1916	1.0828	2.1861	2.9698	2.2077	3.3991
C8	2.4847	1.5389	2.1559	3.3804	2.7334	2.4826	1.5523		2.3922	2.1926	3.2365	3.2071	2.1796	1.0829	2.7079	1.0836	3.3701
C9	2.4847	1.5389	2.1559	2.7334	3.3804	1.5523	2.4826	2.3922		3.2365	2.1926	2.1796	3.2071	2.7079	1.0829	3.3701	1.0836
H10	4.4926	3.3432	3.8078	5.2811	4.8961	2.2109	1.0817	2.1926	3.2365		2.3694	2.9231	1.7499	2.3984	3.4429	2.7581	4.2064
H11	4.4926	3.3432	3.8078	4.8961	5.2811	1.0817	2.2109	3.2365	2.1926	2.3694		1.7499	2.9231	3.4429	2.3984	4.2064	2.7581
H12	4.3421	2.9612	2.8891	4.6452	5.0403	1.0828	2.1916	3.2071	2.1796	2.9231	1.7499		2.3138	3.8960	3.0366	3.9510	2.4001
H13	4.3421	2.9612	2.8891	5.0403	4.6452	2.1916	1.0828	2.1796	3.2071	1.7499	2.9231	2.3138		3.0366	3.8960	2.4001	3.9510
H14	2.5653	2.1250	3.0194	3.5003	2.8273	2.9698	2.1861	1.0829	2.7079	2.3984	3.4429	3.8960	3.0366		2.5751	1.7624	3.7508
H15	2.5653	2.1250	3.0194	2.8273	3.5003	2.1861	2.9698	2.7079	1.0829	3.4429	2.3984	3.0366	3.8960	2.5751		3.7508	1.7624
H16	2.9156	2.2018	2.4643	3.8476	2.7864	3.3991	2.2077	1.0836	3.3701	2.7581	4.2064	3.9510	2.4001	1.7624	3.7508		4.2571
H17	2.9156	2.2018	2.4643	2.7864	3.8476	2.2077	3.3991	3.3701	1.0836	4.2064	2.7581	2.4001	3.9510	3.7508	1.7624	4.2571

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.529	N1	C2	C8	111.419
N1	C2	C9	111.419	C2	N1	H4	113.360
C2	N1	H5	113.360	C2	C8	C7	104.379
C2	C8	H14	107.001	C2	C8	H16	113.040
C2	C9	C6	104.379	C2	C9	H15	107.001
C2	C9	H17	113.040	H3	C2	C8	108.906
H3	C2	C9	108.906	H4	N1	H5	110.672
C6	C7	C8	105.372	C6	C7	H10	111.710
C6	C7	H13	110.111	C6	C9	H15	110.844
C6	C9	H17	112.541	C7	C6	C9	105.372
C7	C6	H11	111.710	C7	C6	H12	110.111
C7	C8	H14	110.844	C7	C8	H16	112.541
C8	C2	C9	102.013	C8	C7	H10	111.439
C8	C7	H13	110.334	C9	C6	H11	111.439
C9	C6	H12	110.334	H10	C7	H13	107.889
H11	C6	H12	107.889	H14	C8	H16	108.864
H15	C9	H17	108.864

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	N	-0.782	-1.201
2	C	-0.032	0.589
3	H	0.182	-0.090
4	H	0.292	0.416
5	H	0.292	0.416
6	C	-0.425	-0.073
7	C	-0.425	-0.073
8	C	-0.404	-0.117
9	C	-0.404	-0.117
10	H	0.214	0.034
11	H	0.214	0.034
12	H	0.210	0.022
13	H	0.210	0.022
14	H	0.229	0.052
15	H	0.229	0.052
16	H	0.200	0.017
17	H	0.200	0.017

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

	x	y	z	Total
	1.012	0.775	0.000	1.275
CHELPG	0.979	0.776	0.000	1.250
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.362	0.878	0.000
y	0.878	-35.386	0.000
z	0.000	0.000	-38.233

Traceless
	x	y	z
x	-5.552	0.878	0.000
y	0.878	4.911	0.000
z	0.000	0.000	0.641

Polar
3z²-r²	1.281
x²-y²	-6.976
xy	0.878
xz	0.000
yz	0.000

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

	x	y	z
x	7.094	-0.700	0.000
y	-0.700	8.109	0.000
z	0.000	0.000	7.934

<r²> (average value of r²) Å²

<r²>	172.222
(<r²>)^1/2	13.123

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/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: HF/3-21G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)