CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-251.863140
Energy at 298.15K	-251.876518
Nuclear repulsion energy	252.270457

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3391	1.42
2	A	3135	3013	145.85
3	A	3108	2988	9.94
4	A	3073	2954	33.30
5	A	3052	2934	55.84
6	A	2926	2813	93.78
7	A	1683	1618	42.06
8	A	1541	1481	4.31
9	A	1524	1465	9.06
10	A	1404	1349	30.75
11	A	1345	1293	0.75
12	A	1316	1265	0.16
13	A	1248	1199	3.90
14	A	1207	1160	0.52
15	A	1140	1095	12.48
16	A	1072	1030	0.32
17	A	994	956	3.91
18	A	904	869	3.10
19	A	875	842	0.24
20	A	774	744	9.93
21	A	642	617	205.82
22	A	537	516	7.29
23	A	465	447	20.42
24	A	177	170	0.95
25	A	3650	3508	0.30
26	A	3115	2994	10.84
27	A	3092	2972	27.06
28	A	3055	2937	102.00
29	A	3046	2928	5.55
30	A	1522	1463	8.40
31	A	1514	1455	0.99
32	A	1393	1339	1.83
33	A	1344	1292	1.93
34	A	1319	1268	0.47
35	A	1277	1228	0.31
36	A	1218	1171	0.48
37	A	1204	1157	3.08
38	A	1041	1001	2.01
39	A	996	957	0.53
40	A	946	909	5.39
41	A	828	796	0.33
42	A	640	615	0.17
43	A	350	336	9.14
44	A	212	204	43.09
45	A	54	51	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34742.6 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33394.6 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 B3LYP/LANL2DZ

A	B	C
0.20910	0.09826	0.07328

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.041	1.904	0.000
C2	0.000	0.861	0.000
H3	1.027	1.284	0.000
H4	-1.070	2.473	0.843
H5	-1.070	2.473	-0.843
C6	0.670	-1.365	0.785
C7	0.670	-1.365	-0.785
C8	-0.129	-0.098	-1.205
C9	-0.129	-0.098	1.205
H10	0.217	-2.275	-1.195
H11	0.217	-2.275	1.195
H12	1.698	-1.320	1.166
H13	1.698	-1.320	-1.166
H14	-1.195	-0.330	-1.335
H15	-1.195	-0.330	1.335
H16	0.238	0.340	-2.144
H17	0.238	0.340	2.144

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4735	2.1588	1.0176	1.0176	3.7717	3.7717	2.5086	2.5086	4.5251	4.5251	4.3886	4.3886	2.6072	2.6072	2.9456	2.9456
C2	1.4735		1.1102	2.1099	2.1099	2.4533	2.4533	1.5460	1.5460	3.3635	3.3635	3.0004	3.0004	2.1517	2.1517	2.2188	2.2188
H3	2.1588	1.1102		2.5529	2.5529	2.7855	2.7855	2.1677	2.1677	3.8411	3.8411	2.9316	2.9316	3.0533	3.0533	2.4716	2.4716
H4	1.0176	2.1099	2.5529		1.6866	4.2133	4.5166	3.4192	2.7613	5.3246	4.9317	4.7064	5.1072	3.5521	2.8484	3.8960	2.8192
H5	1.0176	2.1099	2.5529	1.6866		4.5166	4.2133	2.7613	3.4192	4.9317	5.3246	5.1072	4.7064	2.8484	3.5521	2.8192	3.8960
C6	3.7717	2.4533	2.7855	4.2133	4.5166		1.5696	2.4904	1.5551	2.2255	1.0967	1.0978	2.2058	3.0066	2.2018	3.4157	2.2222
C7	3.7717	2.4533	2.7855	4.5166	4.2133	1.5696		1.5551	2.4904	1.0967	2.2255	2.2058	1.0978	2.2018	3.0066	2.2222	3.4157
C8	2.5086	1.5460	2.1677	3.4192	2.7613	2.4904	1.5551		2.4107	2.2046	3.2589	3.2335	2.1984	1.0984	2.7648	1.0984	3.3973
C9	2.5086	1.5460	2.1677	2.7613	3.4192	1.5551	2.4904	2.4107		3.2589	2.2046	2.1984	3.2335	2.7648	1.0984	3.3973	1.0984
H10	4.5251	3.3635	3.8411	5.3246	4.9317	2.2255	1.0967	2.2046	3.2589		2.3893	2.9461	1.7627	2.4074	3.4894	2.7823	4.2408
H11	4.5251	3.3635	3.8411	4.9317	5.3246	1.0967	2.2255	3.2589	2.2046	2.3893		1.7627	2.9461	3.4894	2.4074	4.2408	2.7823
H12	4.3886	3.0004	2.9316	4.7064	5.1072	1.0978	2.2058	3.2335	2.1984	2.9461	1.7627		2.3322	3.9503	3.0621	3.9804	2.4176
H13	4.3886	3.0004	2.9316	5.1072	4.7064	2.2058	1.0978	2.1984	3.2335	1.7627	2.9461	2.3322		3.0621	3.9503	2.4176	3.9804
H14	2.6072	2.1517	3.0533	3.5521	2.8484	3.0066	2.2018	1.0984	2.7648	2.4074	3.4894	3.9503	3.0621		2.6705	1.7759	3.8213
H15	2.6072	2.1517	3.0533	2.8484	3.5521	2.2018	3.0066	2.7648	1.0984	3.4894	2.4074	3.0621	3.9503	2.6705		3.8213	1.7759
H16	2.9456	2.2188	2.4716	3.8960	2.8192	3.4157	2.2222	1.0984	3.3973	2.7823	4.2408	3.9804	2.4176	1.7759	3.8213		4.2871
H17	2.9456	2.2188	2.4716	2.8192	3.8960	2.2222	3.4157	3.3973	1.0984	4.2408	2.7823	2.4176	3.9804	3.8213	1.7759	4.2871

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.583	N1	C2	C8	112.341
N1	C2	C9	112.341	C2	N1	H4	114.522
C2	N1	H5	114.522	C2	C8	C7	104.580
C2	C8	H14	107.714	C2	C8	H16	112.991
C2	C9	C6	104.580	C2	C9	H15	107.714
C2	C9	H17	112.991	H3	C2	C8	108.270
H3	C2	C9	108.270	H4	N1	H5	111.939
C6	C7	C8	105.691	C6	C7	H10	111.948
C6	C7	H13	110.326	C6	C9	H15	110.981
C6	C9	H17	112.611	C7	C6	C9	105.691
C7	C6	H11	111.948	C7	C6	H12	110.326
C7	C8	H14	110.981	C7	C8	H16	112.611
C8	C2	C9	102.460	C8	C7	H10	111.304
C8	C7	H13	110.748	C9	C6	H11	111.304
C9	C6	H12	110.748	H10	C7	H13	106.887
H11	C6	H12	106.887	H14	C8	H16	107.881
H15	C9	H17	107.881

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.613
2	C	-0.014
3	H	0.167
4	H	0.257
5	H	0.257
6	C	-0.393
7	C	-0.393
8	C	-0.402
9	C	-0.402
10	H	0.189
11	H	0.189
12	H	0.196
13	H	0.196
14	H	0.194
15	H	0.194
16	H	0.189
17	H	0.189

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

	x	y	z	Total
	0.981	0.715	0.000	1.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.359	0.735	0.000
y	0.735	-34.582	0.000
z	0.000	0.000	-37.348

Traceless
	x	y	z
x	-5.393	0.735	0.000
y	0.735	4.771	0.000
z	0.000	0.000	0.622

Polar
3z²-r²	1.244
x²-y²	-6.777
xy	0.735
xz	0.000
yz	0.000

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

	x	y	z
x	7.618	-0.923	0.000
y	-0.923	8.839	0.000
z	0.000	0.000	8.589

<r²> (average value of r²) Å²

<r²>	173.954
(<r²>)^1/2	13.189

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)