CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-250.116159
Energy at 298.15K	-250.129921
Nuclear repulsion energy	254.141750

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3400	0.11
2	A	3290	2963	186.76
3	A	3266	2941	13.59
4	A	3240	2917	35.12
5	A	3214	2894	78.06
6	A	3118	2808	93.57
7	A	1832	1650	55.01
8	A	1672	1506	3.65
9	A	1654	1489	7.20
10	A	1545	1391	30.29
11	A	1477	1330	0.05
12	A	1441	1297	0.25
13	A	1365	1229	5.19
14	A	1321	1189	1.51
15	A	1225	1103	18.89
16	A	1146	1032	1.00
17	A	1075	968	3.83
18	A	967	871	3.40
19	A	933	840	1.50
20	A	835	752	9.62
21	A	709	638	249.29
22	A	579	521	6.13
23	A	497	448	20.70
24	A	188	169	0.89
25	A	3897	3509	3.62
26	A	3273	2947	10.05
27	A	3250	2927	25.29
28	A	3219	2898	149.02
29	A	3206	2887	1.73
30	A	1652	1487	6.84
31	A	1643	1479	0.72
32	A	1530	1378	2.84
33	A	1481	1333	0.74
34	A	1449	1305	0.17
35	A	1393	1254	0.23
36	A	1329	1196	0.00
37	A	1317	1186	3.29
38	A	1121	1010	1.72
39	A	1083	975	0.12
40	A	1011	910	4.54
41	A	899	809	0.08
42	A	693	624	0.04
43	A	370	333	6.48
44	A	218	196	46.29
45	A	50	45	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37224.3 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33516.8 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/SDD

A	B	C
0.21198	0.09952	0.07415

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.023	1.899	0.000
C2	0.000	0.855	0.000
H3	1.010	1.273	0.000
H4	-1.077	2.451	0.831
H5	-1.077	2.451	-0.831
C6	0.664	-1.358	0.780
C7	0.664	-1.358	-0.780
C8	-0.131	-0.098	-1.199
C9	-0.131	-0.098	1.199
H10	0.220	-2.259	-1.185
H11	0.220	-2.259	1.185
H12	1.680	-1.313	1.158
H13	1.680	-1.313	-1.158
H14	-1.181	-0.329	-1.334
H15	-1.181	-0.329	1.334
H16	0.233	0.335	-2.125
H17	0.233	0.335	2.125

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4618	2.1267	0.9989	0.9989	3.7499	3.7499	2.4942	2.4942	4.4983	4.4983	4.3545	4.3545	2.6020	2.6020	2.9216	2.9216
C2	1.4618		1.0931	2.0974	2.0974	2.4381	2.4381	1.5370	1.5370	3.3382	3.3382	2.9767	2.9767	2.1392	2.1392	2.1995	2.1995
H3	2.1267	1.0931		2.5366	2.5366	2.7656	2.7656	2.1492	2.1492	3.8078	3.8078	2.9116	2.9116	3.0246	3.0246	2.4489	2.4489
H4	0.9989	2.0974	2.5366		1.6619	4.1882	4.4871	3.3930	2.7435	5.2844	4.8976	4.6771	5.0719	3.5250	2.8272	3.8636	2.8046
H5	0.9989	2.0974	2.5366	1.6619		4.4871	4.1882	2.7435	3.3930	4.8976	5.2844	5.0719	4.6771	2.8272	3.5250	2.8046	3.8636
C6	3.7499	2.4381	2.7656	4.1882	4.4871		1.5608	2.4777	1.5477	2.2071	1.0829	1.0840	2.1885	2.9888	2.1842	3.3899	2.2043
C7	3.7499	2.4381	2.7656	4.4871	4.1882	1.5608		1.5477	2.4777	1.0829	2.2071	2.1885	1.0840	2.1842	2.9888	2.2043	3.3899
C8	2.4942	1.5370	2.1492	3.3930	2.7435	2.4777	1.5477		2.3985	2.1891	3.2366	3.2112	2.1811	1.0840	2.7517	1.0845	3.3716
C9	2.4942	1.5370	2.1492	2.7435	3.3930	1.5477	2.4777	2.3985		3.2366	2.1891	2.1811	3.2112	2.7517	1.0840	3.3716	1.0845
H10	4.4983	3.3382	3.8078	5.2844	4.8976	2.2071	1.0829	2.1891	3.2366		2.3697	2.9177	1.7392	2.3891	3.4681	2.7588	4.2048
H11	4.4983	3.3382	3.8078	4.8976	5.2844	1.0829	2.2071	3.2366	2.1891	2.3697		1.7392	2.9177	3.4681	2.3891	4.2048	2.7588
H12	4.3545	2.9767	2.9116	4.6771	5.0719	1.0840	2.1885	3.2112	2.1811	2.9177	1.7392		2.3160	3.9193	3.0305	3.9479	2.3968
H13	4.3545	2.9767	2.9116	5.0719	4.6771	2.1885	1.0840	2.1811	3.2112	1.7392	2.9177	2.3160		3.0305	3.9193	2.3968	3.9479
H14	2.6020	2.1392	3.0246	3.5250	2.8272	2.9888	2.1842	1.0840	2.7517	2.3891	3.4681	3.9193	3.0305		2.6670	1.7515	3.7948
H15	2.6020	2.1392	3.0246	2.8272	3.5250	2.1842	2.9888	2.7517	1.0840	3.4681	2.3891	3.0305	3.9193	2.6670		3.7948	1.7515
H16	2.9216	2.1995	2.4489	3.8636	2.8046	3.3899	2.2043	1.0845	3.3716	2.7588	4.2048	3.9479	2.3968	1.7515	3.7948		4.2492
H17	2.9216	2.1995	2.4489	2.8046	3.8636	2.2043	3.3899	3.3716	1.0845	4.2048	2.7588	2.3968	3.9479	3.7948	1.7515	4.2492

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	111.883	N1	C2	C8	112.531
N1	C2	C9	112.531	C2	N1	H4	115.662
C2	N1	H5	115.662	C2	C8	C7	104.442
C2	C8	H14	108.160	C2	C8	H16	112.937
C2	C9	C6	104.442	C2	C9	H15	108.160
C2	C9	H17	112.937	H3	C2	C8	108.417
H3	C2	C9	108.417	H4	N1	H5	112.588
C6	C7	C8	105.702	C6	C7	H10	111.931
C6	C7	H13	110.386	C6	C9	H15	110.956
C6	C9	H17	112.551	C7	C6	C9	105.702
C7	C6	H11	111.931	C7	C6	H12	110.386
C7	C8	H14	110.956	C7	C8	H16	112.551
C8	C2	C9	102.565	C8	C7	H10	111.417
C8	C7	H13	110.710	C9	C6	H11	111.417
C9	C6	H12	110.710	H10	C7	H13	106.761
H11	C6	H12	106.761	H14	C8	H16	107.740
H15	C9	H17	107.740

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	N	-0.790
2	C	0.075
3	H	0.147
4	H	0.301
5	H	0.301
6	C	-0.360
7	C	-0.360
8	C	-0.370
9	C	-0.370
10	H	0.174
11	H	0.174
12	H	0.177
13	H	0.177
14	H	0.178
15	H	0.178
16	H	0.183
17	H	0.183

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

	x	y	z	Total
	1.011	0.650	0.000	1.202
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.326	0.871	0.000
y	0.871	-35.795	0.000
z	0.000	0.000	-38.204

Traceless
	x	y	z
x	-5.326	0.871	0.000
y	0.871	4.470	0.000
z	0.000	0.000	0.857

Polar
3z²-r²	1.713
x²-y²	-6.530
xy	0.871
xz	0.000
yz	0.000

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

	x	y	z
x	7.341	-0.794	0.000
y	-0.794	8.360	0.000
z	0.000	0.000	8.219

<r²> (average value of r²) Å²

<r²>	172.632
(<r²>)^1/2	13.139

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: HF/SDD

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/SDD

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)