CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-250.548258
Energy at 298.15K	-250.561620
Nuclear repulsion energy	255.885196

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3387	0.32
2	A	3057	3012	45.19
3	A	3034	2988	10.00
4	A	3002	2957	42.50
5	A	2974	2930	26.50
6	A	2834	2792	78.56
7	A	1588	1564	50.84
8	A	1455	1433	5.60
9	A	1429	1408	9.69
10	A	1356	1335	39.69
11	A	1279	1260	0.15
12	A	1252	1234	1.71
13	A	1200	1182	1.20
14	A	1160	1142	3.10
15	A	1129	1112	6.95
16	A	1056	1040	0.01
17	A	958	944	5.03
18	A	905	891	2.90
19	A	889	876	0.73
20	A	773	761	146.66
21	A	739	728	0.80
22	A	537	529	4.35
23	A	456	449	9.87
24	A	191	188	1.02
25	A	3535	3482	4.10
26	A	3041	2995	2.08
27	A	3028	2983	40.68
28	A	2991	2946	16.64
29	A	2971	2926	26.71
30	A	1424	1403	8.37
31	A	1412	1391	0.38
32	A	1339	1319	0.42
33	A	1277	1258	1.46
34	A	1241	1222	0.02
35	A	1225	1206	1.08
36	A	1175	1157	0.66
37	A	1148	1131	0.19
38	A	1020	1005	1.11
39	A	950	936	2.26
40	A	936	922	2.29
41	A	803	791	0.03
42	A	614	605	0.09
43	A	354	348	12.54
44	A	231	227	30.74
45	A	41	40	0.07

Unscaled Zero Point Vibrational Energy (zpe) 33722.7 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 33216.9 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/6-31+G**

A	B	C
0.21580	0.10166	0.07612

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.193	2.121	0.000
C2	0.461	0.703	0.000
H3	1.552	0.453	0.000
H4	0.583	2.582	0.828
H5	0.583	2.582	-0.828
C6	-0.183	-1.479	0.772
C7	-0.183	-1.479	-0.772
C8	-0.183	-0.007	-1.176
C9	-0.183	-0.007	1.176
H10	-1.046	-2.019	-1.196
H11	-1.046	-2.019	1.196
H12	0.719	-1.987	1.157
H13	0.719	-1.987	-1.157
H14	-1.215	0.389	-1.261
H15	-1.215	0.389	1.261
H16	0.325	0.185	-2.138
H17	0.325	0.185	2.138

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4427	2.1513	1.0245	1.0245	3.7010	3.7010	2.4601	2.4601	4.4846	4.4846	4.2999	4.2999	2.5637	2.5637	2.8877	2.8877
C2	1.4427		1.1195	2.0562	2.0562	2.4026	2.4026	1.5170	1.5170	3.3338	3.3338	2.9397	2.9397	2.1200	2.1200	2.2044	2.2044
H3	2.1513	1.1195		2.4806	2.4806	2.7089	2.7089	2.1457	2.1457	3.7805	3.7805	2.8257	2.8257	3.0407	3.0407	2.4799	2.4799
H4	1.0245	2.0562	2.4806		1.6557	4.1324	4.4310	3.3618	2.7217	5.2840	4.8949	4.5820	4.9826	3.5218	2.8686	3.8222	2.7438
H5	1.0245	2.0562	2.4806	1.6557		4.4310	4.1324	2.7217	3.3618	4.8949	5.2840	4.9826	4.5820	2.8686	3.5218	2.7438	3.8222
C6	3.7010	2.4026	2.7089	4.1324	4.4310		1.5443	2.4417	1.5265	2.2159	1.1029	1.1045	2.1894	2.9467	2.1886	3.3905	2.2117
C7	3.7010	2.4026	2.7089	4.4310	4.1324	1.5443		1.5265	2.4417	1.1029	2.2159	2.1894	1.1045	2.1886	2.9467	2.2117	3.3905
C8	2.4601	1.5170	2.1457	3.3618	2.7217	2.4417	1.5265		2.3518	2.1901	3.2283	3.1901	2.1759	1.1078	2.6751	1.1048	3.3582
C9	2.4601	1.5170	2.1457	2.7217	3.3618	1.5265	2.4417	2.3518		3.2283	2.1901	2.1759	3.1901	2.6751	1.1078	3.3582	1.1048
H10	4.4846	3.3338	3.7805	5.2840	4.8949	2.2159	1.1029	2.1901	3.2283		2.3920	2.9414	1.7655	2.4151	3.4443	2.7614	4.2255
H11	4.4846	3.3338	3.7805	4.8949	5.2840	1.1029	2.2159	3.2283	2.1901	2.3920		1.7655	2.9414	3.4443	2.4151	4.2255	2.7614
H12	4.2999	2.9397	2.8257	4.5820	4.9826	1.1045	2.1894	3.1901	2.1759	2.9414	1.7655		2.3140	3.9020	3.0646	3.9660	2.4152
H13	4.2999	2.9397	2.8257	4.9826	4.5820	2.1894	1.1045	2.1759	3.1901	1.7655	2.9414	2.3140		3.0646	3.9020	2.4152	3.9660
H14	2.5637	2.1200	3.0407	3.5218	2.8686	2.9467	2.1886	1.1078	2.6751	2.4151	3.4443	3.9020	3.0646		2.5211	1.7836	3.7367
H15	2.5637	2.1200	3.0407	2.8686	3.5218	2.1886	2.9467	2.6751	1.1078	3.4443	2.4151	3.0646	3.9020	2.5211		3.7367	1.7836
H16	2.8877	2.2044	2.4799	3.8222	2.7438	3.3905	2.2117	1.1048	3.3582	2.7614	4.2255	3.9660	2.4152	1.7836	3.7367		4.2764
H17	2.8877	2.2044	2.4799	2.7438	3.8222	2.2117	3.3905	3.3582	1.1048	4.2255	2.7614	2.4152	3.9660	3.7367	1.7836	4.2764

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.600	N1	C2	C8	112.414
N1	C2	C9	112.414	C2	N1	H4	111.780
C2	N1	H5	111.780	C2	C8	C7	104.262
C2	C8	H14	106.698	C2	C8	H16	113.513
C2	C9	C6	104.262	C2	C9	H15	106.698
C2	C9	H17	113.513	H3	C2	C8	107.998
H3	C2	C9	107.998	H4	N1	H5	107.820
C6	C7	C8	105.337	C6	C7	H10	112.600
C6	C7	H13	110.393	C6	C9	H15	111.371
C6	C9	H17	113.421	C7	C6	C9	105.337
C7	C6	H11	112.600	C7	C6	H12	110.393
C7	C8	H14	111.371	C7	C8	H16	113.421
C8	C2	C9	101.633	C8	C7	H10	111.793
C8	C7	H13	110.567	C9	C6	H11	111.793
C9	C6	H12	110.567	H10	C7	H13	106.230
H11	C6	H12	106.230	H14	C8	H16	107.430
H15	C9	H17	107.430

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.609
2	C	-0.168
3	H	0.171
4	H	0.300
5	H	0.300
6	C	-0.383
7	C	-0.383
8	C	-0.349
9	C	-0.349
10	H	0.179
11	H	0.179
12	H	0.183
13	H	0.183
14	H	0.200
15	H	0.200
16	H	0.172
17	H	0.172

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

	x	y	z	Total
	1.264	-0.002	0.000	1.264
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.962	3.885	0.000
y	3.885	-39.183	0.000
z	0.000	0.000	-38.550

Traceless
	x	y	z
x	-1.095	3.885	0.000
y	3.885	0.073	0.000
z	0.000	0.000	1.022

Polar
3z²-r²	2.045
x²-y²	-0.779
xy	3.885
xz	0.000
yz	0.000

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

	x	y	z
x	9.298	0.075	0.000
y	0.075	11.071	0.000
z	0.000	0.000	10.177

<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/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)