CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G*

	hartrees
Energy at 0K	-250.578026
Energy at 298.15K	-250.591449
Nuclear repulsion energy	256.454582

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3407	3351	1.50
2	A	3043	2993	52.27
3	A	3018	2969	11.40
4	A	2991	2942	38.41
5	A	2965	2916	25.98
6	A	2815	2769	78.70
7	A	1638	1611	50.33
8	A	1465	1441	6.53
9	A	1440	1416	11.23
10	A	1364	1342	26.99
11	A	1289	1268	0.42
12	A	1263	1243	1.73
13	A	1212	1192	0.25
14	A	1168	1149	3.91
15	A	1131	1112	4.96
16	A	1059	1042	0.00
17	A	970	954	10.26
18	A	910	895	5.93
19	A	894	879	1.30
20	A	824	810	140.79
21	A	743	731	1.49
22	A	540	532	3.62
23	A	460	452	10.96
24	A	190	187	1.02
25	A	3489	3432	0.20
26	A	3024	2975	3.26
27	A	3011	2962	43.72
28	A	2979	2931	13.07
29	A	2960	2912	25.72
30	A	1434	1411	9.55
31	A	1423	1399	1.67
32	A	1356	1334	0.12
33	A	1285	1264	2.15
34	A	1253	1233	0.01
35	A	1238	1218	2.20
36	A	1189	1170	0.70
37	A	1159	1140	0.16
38	A	1031	1014	0.72
39	A	956	941	2.45
40	A	942	927	3.05
41	A	807	794	0.00
42	A	620	610	0.02
43	A	355	349	14.62
44	A	236	233	33.37
45	A	40	39	0.10

Unscaled Zero Point Vibrational Energy (zpe) 33792.6 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 33241.8 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/6-311G*

A	B	C
0.21667	0.10220	0.07653

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

Geometric Data calculated at LSDA/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.171	2.117	0.000
C2	0.460	0.705	0.000
H3	1.552	0.465	0.000
H4	0.584	2.566	0.823
H5	0.584	2.566	-0.823
C6	-0.179	-1.476	0.770
C7	-0.179	-1.476	-0.770
C8	-0.179	-0.007	-1.173
C9	-0.179	-0.007	1.173
H10	-1.040	-2.016	-1.193
H11	-1.040	-2.016	1.193
H12	0.721	-1.984	1.156
H13	0.721	-1.984	-1.156
H14	-1.207	0.390	-1.259
H15	-1.207	0.390	1.259
H16	0.330	0.185	-2.133
H17	0.330	0.185	2.133

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4410	2.1534	1.0241	1.0241	3.6911	3.6911	2.4517	2.4517	4.4691	4.4691	4.2961	4.2961	2.5434	2.5434	2.8824	2.8824
C2	1.4410		1.1189	2.0381	2.0381	2.3995	2.3995	1.5137	1.5137	3.3283	3.3283	2.9388	2.9388	2.1126	2.1126	2.1998	2.1998
H3	2.1534	1.1189		2.4552	2.4552	2.7122	2.7122	2.1437	2.1437	3.7814	3.7814	2.8328	2.8328	3.0342	3.0342	2.4750	2.4750
H4	1.0241	2.0381	2.4552		1.6453	4.1132	4.4106	3.3445	2.7064	5.2626	4.8752	4.5640	4.9633	3.5039	2.8521	3.8040	2.7295
H5	1.0241	2.0381	2.4552	1.6453		4.4106	4.1132	2.7064	3.3445	4.8752	5.2626	4.9633	4.5640	2.8521	3.5039	2.7295	3.8040
C6	3.6911	2.3995	2.7122	4.1132	4.4106		1.5407	2.4360	1.5228	2.2113	1.1012	1.1027	2.1860	2.9423	2.1857	3.3837	2.2080
C7	3.6911	2.3995	2.7122	4.4106	4.1132	1.5407		1.5228	2.4360	1.1012	2.2113	2.1860	1.1027	2.1857	2.9423	2.2080	3.3837
C8	2.4517	1.5137	2.1437	3.3445	2.7064	2.4360	1.5228		2.3463	2.1857	3.2214	3.1847	2.1718	1.1059	2.6705	1.1034	3.3510
C9	2.4517	1.5137	2.1437	2.7064	3.3445	1.5228	2.4360	2.3463		3.2214	2.1857	2.1718	3.1847	2.6705	1.1059	3.3510	1.1034
H10	4.4691	3.3283	3.7814	5.2626	4.8752	2.2113	1.1012	2.1857	3.2214		2.3867	2.9361	1.7613	2.4125	3.4395	2.7576	4.2176
H11	4.4691	3.3283	3.7814	4.8752	5.2626	1.1012	2.2113	3.2214	2.1857	2.3867		1.7613	2.9361	3.4395	2.4125	4.2176	2.7576
H12	4.2961	2.9388	2.8328	4.5640	4.9633	1.1027	2.1860	3.1847	2.1718	2.9361	1.7613		2.3122	3.8968	3.0599	3.9598	2.4112
H13	4.2961	2.9388	2.8328	4.9633	4.5640	2.1860	1.1027	2.1718	3.1847	1.7613	2.9361	2.3122		3.0599	3.8968	2.4112	3.9598
H14	2.5434	2.1126	3.0342	3.5039	2.8521	2.9423	2.1857	1.1059	2.6705	2.4125	3.4395	3.8968	3.0599		2.5181	1.7799	3.7300
H15	2.5434	2.1126	3.0342	2.8521	3.5039	2.1857	2.9423	2.6705	1.1059	3.4395	2.4125	3.0599	3.8968	2.5181		3.7300	1.7799
H16	2.8824	2.1998	2.4750	3.8040	2.7295	3.3837	2.2080	1.1034	3.3510	2.7576	4.2176	3.9598	2.4112	1.7799	3.7300		4.2670
H17	2.8824	2.1998	2.4750	2.7295	3.8040	2.2080	3.3837	3.3510	1.1034	4.2176	2.7576	2.4112	3.9598	3.7300	1.7799	4.2670

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.949	N1	C2	C8	112.131
N1	C2	C9	112.131	C2	N1	H4	110.404
C2	N1	H5	110.404	C2	C8	C7	104.410
C2	C8	H14	106.464	C2	C8	H16	113.473
C2	C9	C6	104.410	C2	C9	H15	106.464
C2	C9	H17	113.473	H3	C2	C8	108.103
H3	C2	C9	108.103	H4	N1	H5	106.899
C6	C7	C8	105.338	C6	C7	H10	112.590
C6	C7	H13	110.476	C6	C9	H15	111.515
C6	C9	H17	113.479	C7	C6	C9	105.338
C7	C6	H11	112.590	C7	C6	H12	110.476
C7	C8	H14	111.515	C7	C8	H16	113.479
C8	C2	C9	101.619	C8	C7	H10	111.808
C8	C7	H13	110.605	C9	C6	H11	111.808
C9	C6	H12	110.605	H10	C7	H13	106.109
H11	C6	H12	106.109	H14	C8	H16	107.344
H15	C9	H17	107.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.744
2	C	-0.154
3	H	0.209
4	H	0.331
5	H	0.331
6	C	-0.481
7	C	-0.481
8	C	-0.470
9	C	-0.470
10	H	0.246
11	H	0.246
12	H	0.240
13	H	0.240
14	H	0.245
15	H	0.245
16	H	0.234
17	H	0.234

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

	x	y	z	Total
	1.340	0.175	0.000	1.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.365	3.851	0.000
y	3.851	-38.603	0.000
z	0.000	0.000	-38.491

Traceless
	x	y	z
x	-0.818	3.851	0.000
y	3.851	0.325	0.000
z	0.000	0.000	0.493

Polar
3z²-r²	0.986
x²-y²	-0.762
xy	3.851
xz	0.000
yz	0.000

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

	x	y	z
x	8.488	0.269	0.000
y	0.269	10.326	0.000
z	0.000	0.000	9.631

<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/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)