CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-44.763736
Energy at 298.15K	-44.777119
Nuclear repulsion energy	141.201312

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3461	3342	4.33
2	A	3116	3010	164.58
3	A	3089	2983	14.82
4	A	3064	2959	40.65
5	A	3044	2939	42.51
6	A	2939	2839	84.09
7	A	1671	1614	27.45
8	A	1523	1471	1.81
9	A	1498	1447	4.48
10	A	1397	1350	19.96
11	A	1327	1281	0.46
12	A	1303	1259	0.39
13	A	1236	1194	2.43
14	A	1191	1150	3.66
15	A	1098	1061	12.99
16	A	1044	1008	0.33
17	A	980	946	25.91
18	A	906	875	60.28
19	A	882	852	23.06
20	A	863	834	24.32
21	A	744	718	3.69
22	A	528	510	2.81
23	A	452	436	11.47
24	A	180	174	1.45
25	A	3545	3424	0.54
26	A	3096	2990	9.12
27	A	3071	2966	21.43
28	A	3049	2944	77.80
29	A	3038	2934	32.44
30	A	1498	1446	2.63
31	A	1482	1431	0.03
32	A	1386	1338	2.10
33	A	1325	1280	0.21
34	A	1290	1245	0.03
35	A	1268	1225	0.77
36	A	1212	1171	0.41
37	A	1172	1132	0.78
38	A	1029	994	0.06
39	A	949	916	0.82
40	A	928	896	5.09
41	A	800	773	0.26
42	A	616	595	0.09
43	A	343	331	15.58
44	A	246	238	35.16
45	A	43	41	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34460.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33278.6 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/CEP-31G*

A	B	C
0.20828	0.09788	0.07319

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.053	1.897	0.000
C2	0.000	0.851	0.000
H3	1.029	1.276	0.000
H4	-0.923	2.503	0.817
H5	-0.923	2.503	-0.817
C6	0.670	-1.376	0.787
C7	0.670	-1.376	-0.787
C8	-0.142	-0.111	-1.204
C9	-0.142	-0.111	1.204
H10	0.229	-2.296	-1.203
H11	0.229	-2.296	1.203
H12	1.704	-1.316	1.170
H13	1.704	-1.316	-1.170
H14	-1.214	-0.352	-1.318
H15	-1.214	-0.352	1.318
H16	0.209	0.327	-2.155
H17	0.209	0.327	2.155

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4836	2.1722	1.0260	1.0260	3.7812	3.7812	2.5121	2.5121	4.5462	4.5462	4.3917	4.3917	2.6107	2.6107	2.9495	2.9495
C2	1.4836		1.1131	2.0613	2.0613	2.4555	2.4555	1.5479	1.5479	3.3773	3.3773	2.9947	2.9947	2.1579	2.1579	2.2273	2.2273
H3	2.1722	1.1131		2.4464	2.4464	2.7895	2.7895	2.1783	2.1783	3.8535	3.8535	2.9229	2.9229	3.0684	3.0684	2.4929	2.4929
H4	1.0260	2.0613	2.4464		1.6346	4.1936	4.4901	3.3957	2.7561	5.3331	4.9506	4.6488	5.0434	3.5765	2.9127	3.8538	2.7943
H5	1.0260	2.0613	2.4464	1.6346		4.4901	4.1936	2.7561	3.3957	4.9506	5.3331	5.0434	4.6488	2.9127	3.5765	2.7943	3.8538
C6	3.7812	2.4555	2.7895	4.1936	4.4901		1.5747	2.4945	1.5594	2.2370	1.1023	1.1036	2.2142	3.0049	2.2090	3.4301	2.2316
C7	3.7812	2.4555	2.7895	4.4901	4.1936	1.5747		1.5594	2.4945	1.1023	2.2370	2.2142	1.1036	2.2090	3.0049	2.2316	3.4301
C8	2.5121	1.5479	2.1783	3.3957	2.7561	2.4945	1.5594		2.4073	2.2159	3.2714	3.2391	2.2042	1.1042	2.7501	1.1044	3.4048
C9	2.5121	1.5479	2.1783	2.7561	3.3957	1.5594	2.4945	2.4073		3.2714	2.2159	2.2042	3.2391	2.7501	1.1042	3.4048	1.1044
H10	4.5462	3.3773	3.8535	5.3331	4.9506	2.2370	1.1023	2.2159	3.2714		2.4061	2.9612	1.7715	2.4238	3.4950	2.7903	4.2607
H11	4.5462	3.3773	3.8535	4.9506	5.3331	1.1023	2.2370	3.2714	2.2159	2.4061		1.7715	2.9612	3.4950	2.4238	4.2607	2.7903
H12	4.3917	2.9947	2.9229	4.6488	5.0434	1.1036	2.2142	3.2391	2.2042	2.9612	1.7715		2.3400	3.9535	3.0763	3.9980	2.4291
H13	4.3917	2.9947	2.9229	5.0434	4.6488	2.2142	1.1036	2.2042	3.2391	1.7715	2.9612	2.3400		3.0763	3.9535	2.4291	3.9980
H14	2.6107	2.1579	3.0684	3.5765	2.9127	3.0049	2.2090	1.1042	2.7501	2.4238	3.4950	3.9535	3.0763		2.6352	1.7849	3.8133
H15	2.6107	2.1579	3.0684	2.9127	3.5765	2.2090	3.0049	2.7501	1.1042	3.4950	2.4238	3.0763	3.9535	2.6352		3.8133	1.7849
H16	2.9495	2.2273	2.4929	3.8538	2.7943	3.4301	2.2316	1.1044	3.4048	2.7903	4.2607	3.9980	2.4291	1.7849	3.8133		4.3091
H17	2.9495	2.2273	2.4929	2.7943	3.8538	2.2316	3.4301	3.4048	1.1044	4.2607	2.7903	2.4291	3.9980	3.8133	1.7849	4.3091

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.774	N1	C2	C8	111.907
N1	C2	C9	111.907	C2	N1	H4	109.085
C2	N1	H5	109.085	C2	C8	C7	104.415
C2	C8	H14	107.733	C2	C8	H16	113.172
C2	C9	C6	104.415	C2	C9	H15	107.733
C2	C9	H17	113.172	H3	C2	C8	108.797
H3	C2	C9	108.797	H4	N1	H5	105.609
C6	C7	C8	105.483	C6	C7	H10	112.153
C6	C7	H13	110.287	C6	C9	H15	110.909
C6	C9	H17	112.691	C7	C6	C9	105.483
C7	C6	H11	112.153	C7	C6	H12	110.287
C7	C8	H14	110.909	C7	C8	H16	112.691
C8	C2	C9	102.084	C8	C7	H10	111.563
C8	C7	H13	110.564	C9	C6	H11	111.563
C9	C6	H12	110.564	H10	C7	H13	106.851
H11	C6	H12	106.851	H14	C8	H16	107.835
H15	C9	H17	107.835

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.523
2	C	-0.057
3	H	0.142
4	H	0.254
5	H	0.254
6	C	-0.305
7	C	-0.305
8	C	-0.332
9	C	-0.332
10	H	0.170
11	H	0.170
12	H	0.125
13	H	0.125
14	H	0.130
15	H	0.130
16	H	0.177
17	H	0.177

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

	x	y	z	Total
	1.229	0.690	0.000	1.409
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.633	1.902	0.000
y	1.902	-34.648	0.000
z	0.000	0.000	-37.576

Traceless
	x	y	z
x	-5.522	1.902	0.000
y	1.902	4.956	0.000
z	0.000	0.000	0.565

Polar
3z²-r²	1.131
x²-y²	-6.985
xy	1.902
xz	0.000
yz	0.000

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

	x	y	z
x	7.763	-1.087	0.000
y	-1.087	9.363	0.000
z	0.000	0.000	8.987

<r²> (average value of r²) Å²

<r²>	145.738
(<r²>)^1/2	12.072

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)