CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-250.449535
Energy at 298.15K	-250.462840
Nuclear repulsion energy	255.238536

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3425	0.36
2	A	3070	3008	56.74
3	A	3048	2986	8.88
4	A	3008	2947	33.89
5	A	2987	2926	29.48
6	A	2795	2738	102.42
7	A	1635	1601	46.65
8	A	1497	1467	5.63
9	A	1479	1449	10.75
10	A	1384	1356	45.92
11	A	1309	1282	1.03
12	A	1283	1257	1.34
13	A	1228	1203	2.09
14	A	1192	1167	2.68
15	A	1161	1137	3.29
16	A	1079	1057	0.01
17	A	982	962	2.91
18	A	915	896	1.38
19	A	900	881	0.18
20	A	762	747	6.13
21	A	556	545	24.45
22	A	518	507	177.40
23	A	458	449	62.89
24	A	193	189	0.35
25	A	3618	3545	3.56
26	A	3052	2990	6.70
27	A	3039	2977	34.65
28	A	2995	2935	16.43
29	A	2983	2922	25.59
30	A	1472	1442	7.36
31	A	1465	1435	2.25
32	A	1362	1335	1.63
33	A	1309	1283	1.53
34	A	1276	1250	0.95
35	A	1252	1226	1.24
36	A	1195	1170	0.87
37	A	1176	1152	0.94
38	A	1033	1012	3.79
39	A	972	952	0.28
40	A	951	932	2.22
41	A	825	809	0.11
42	A	633	620	0.20
43	A	358	350	8.53
44	A	200	196	32.94
45	A	53	52	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34074.5 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 33382.8 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 LSDA/6-31G

A	B	C
0.21462	0.10112	0.07565

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

Geometric Data calculated at LSDA/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.216	2.120	0.000
C2	0.469	0.708	0.000
H3	1.559	0.433	0.000
H4	0.456	2.624	0.853
H5	0.456	2.624	-0.853
C6	-0.182	-1.484	0.775
C7	-0.182	-1.484	-0.775
C8	-0.182	-0.006	-1.180
C9	-0.182	-0.006	1.180
H10	-1.049	-2.022	-1.196
H11	-1.049	-2.022	1.196
H12	0.721	-1.993	1.160
H13	0.721	-1.993	-1.160
H14	-1.213	0.391	-1.258
H15	-1.213	0.391	1.258
H16	0.326	0.184	-2.143
H17	0.326	0.184	2.143

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4354	2.1571	1.0192	1.0192	3.7084	3.7084	2.4646	2.4646	4.4937	4.4937	4.3040	4.3040	2.5718	2.5718	2.8905	2.8905
C2	1.4354		1.1245	2.0976	2.0976	2.4139	2.4139	1.5248	1.5248	3.3444	3.3444	2.9502	2.9502	2.1237	2.1237	2.2108	2.2108
H3	2.1571	1.1245		2.5972	2.5972	2.7027	2.7027	2.1483	2.1483	3.7758	3.7758	2.8164	2.8164	3.0444	3.0444	2.4850	2.4850
H4	1.0192	2.0976	2.5972		1.7063	4.1578	4.4645	3.3849	2.7260	5.2962	4.8957	4.6349	5.0438	3.4965	2.8167	3.8661	2.7628
H5	1.0192	2.0976	2.5972	1.7063		4.4645	4.1578	2.7260	3.3849	4.8957	5.2962	5.0438	4.6349	2.8167	3.4965	2.7628	3.8661
C6	3.7084	2.4139	2.7027	4.1578	4.4645		1.5501	2.4507	1.5322	2.2196	1.1038	1.1058	2.1949	2.9517	2.1941	3.3995	2.2165
C7	3.7084	2.4139	2.7027	4.4645	4.1578	1.5501		1.5322	2.4507	1.1038	2.2196	2.1949	1.1058	2.1941	2.9517	2.2165	3.3995
C8	2.4646	1.5248	2.1483	3.3849	2.7260	2.4507	1.5322		2.3599	2.1945	3.2344	3.1996	2.1827	1.1082	2.6765	1.1055	3.3671
C9	2.4646	1.5248	2.1483	2.7260	3.3849	1.5322	2.4507	2.3599		3.2344	2.1945	2.1827	3.1996	2.6765	1.1082	3.3671	1.1055
H10	4.4937	3.3444	3.7758	5.2962	4.8957	2.2196	1.1038	2.1945	3.2344		2.3922	2.9465	1.7704	2.4201	3.4458	2.7668	4.2319
H11	4.4937	3.3444	3.7758	4.8957	5.2962	1.1038	2.2196	3.2344	2.1945	2.3922		1.7704	2.9465	3.4458	2.4201	4.2319	2.7668
H12	4.3040	2.9502	2.8164	4.6349	5.0438	1.1058	2.1949	3.1996	2.1827	2.9465	1.7704		2.3191	3.9079	3.0723	3.9757	2.4219
H13	4.3040	2.9502	2.8164	5.0438	4.6349	2.1949	1.1058	2.1827	3.1996	1.7704	2.9465	2.3191		3.0723	3.9079	2.4219	3.9757
H14	2.5718	2.1237	3.0444	3.4965	2.8167	2.9517	2.1941	1.1082	2.6765	2.4201	3.4458	3.9079	3.0723		2.5150	1.7880	3.7386
H15	2.5718	2.1237	3.0444	2.8167	3.4965	2.1941	2.9517	2.6765	1.1082	3.4458	2.4201	3.0723	3.9079	2.5150		3.7386	1.7880
H16	2.8905	2.2108	2.4850	3.8661	2.7628	3.3995	2.2165	1.1055	3.3671	2.7668	4.2319	3.9757	2.4219	1.7880	3.7386		4.2864
H17	2.8905	2.2108	2.4850	2.7628	3.8661	2.2165	3.3995	3.3671	1.1055	4.2319	2.7668	2.4219	3.9757	3.7386	1.7880	4.2864

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.292	N1	C2	C8	112.695
N1	C2	C9	112.695	C2	N1	H4	116.398
C2	N1	H5	116.398	C2	C8	C7	104.303
C2	C8	H14	106.449	C2	C8	H16	113.431
C2	C9	C6	104.303	C2	C9	H15	106.449
C2	C9	H17	113.431	H3	C2	C8	107.404
H3	C2	C9	107.404	H4	N1	H5	113.665
C6	C7	C8	105.324	C6	C7	H10	112.426
C6	C7	H13	110.349	C6	C9	H15	111.382
C6	C9	H17	113.356	C7	C6	C9	105.324
C7	C6	H11	112.426	C7	C6	H12	110.349
C7	C8	H14	111.382	C7	C8	H16	113.356
C8	C2	C9	101.401	C8	C7	H10	111.687
C8	C7	H13	110.631	C9	C6	H11	111.687
C9	C6	H12	110.631	H10	C7	H13	106.497
H11	C6	H12	106.497	H14	C8	H16	107.746
H15	C9	H17	107.746

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.719
2	C	-0.017
3	H	0.124
4	H	0.298
5	H	0.298
6	C	-0.317
7	C	-0.317
8	C	-0.305
9	C	-0.305
10	H	0.159
11	H	0.159
12	H	0.158
13	H	0.158
14	H	0.167
15	H	0.167
16	H	0.146
17	H	0.146

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

	x	y	z	Total
	1.005	0.375	0.000	1.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.366	3.029	0.000
y	3.029	-36.338	0.000
z	0.000	0.000	-37.421

Traceless
	x	y	z
x	-2.487	3.029	0.000
y	3.029	2.056	0.000
z	0.000	0.000	0.431

Polar
3z²-r²	0.861
x²-y²	-3.028
xy	3.029
xz	0.000
yz	0.000

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

	x	y	z
x	7.642	0.119	0.000
y	0.119	9.367	0.000
z	0.000	0.000	8.697

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: LSDA/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: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)