CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-251.568818
Energy at 298.15K	-251.582168
Nuclear repulsion energy	253.186694

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3389	3343	5.25
2	A	3057	3015	69.69
3	A	3035	2993	11.61
4	A	3004	2963	38.99
5	A	2985	2944	28.79
6	A	2843	2804	74.05
7	A	1616	1594	21.87
8	A	1485	1465	1.77
9	A	1462	1442	3.55
10	A	1368	1349	20.23
11	A	1295	1277	1.08
12	A	1271	1253	0.52
13	A	1208	1192	1.41
14	A	1165	1149	2.17
15	A	1097	1082	6.52
16	A	1034	1019	0.02
17	A	965	952	13.98
18	A	890	878	25.39
19	A	872	860	26.65
20	A	852	840	65.72
21	A	743	732	1.77
22	A	526	519	2.62
23	A	453	447	10.34
24	A	181	178	1.09
25	A	3475	3427	0.64
26	A	3041	2999	6.32
27	A	3027	2986	36.60
28	A	2992	2951	22.07
29	A	2982	2941	32.03
30	A	1457	1437	1.76
31	A	1447	1427	0.07
32	A	1354	1336	2.46
33	A	1291	1273	0.17
34	A	1258	1240	0.15
35	A	1247	1230	1.64
36	A	1191	1175	0.06
37	A	1162	1146	0.39
38	A	1017	1003	0.08
39	A	952	939	0.00
40	A	931	919	3.05
41	A	800	789	0.01
42	A	614	605	0.08
43	A	347	342	12.17
44	A	243	240	32.09
45	A	34	34	0.09

Unscaled Zero Point Vibrational Energy (zpe) 33825.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 33362.3 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 PBEPBE/6-31G**

A	B	C
0.21075	0.09922	0.07417

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.143	2.157	0.000
C2	0.459	0.723	0.000
H3	1.554	0.505	0.000
H4	0.588	2.596	0.815
H5	0.588	2.596	-0.815
C6	-0.173	-1.500	0.781
C7	-0.173	-1.500	-0.781
C8	-0.173	-0.011	-1.196
C9	-0.173	-0.011	1.196
H10	-1.038	-2.038	-1.201
H11	-1.038	-2.038	1.201
H12	0.727	-2.010	1.164
H13	0.727	-2.010	-1.164
H14	-1.204	0.371	-1.307
H15	-1.204	0.371	1.307
H16	0.353	0.174	-2.148
H17	0.353	0.174	2.148

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4683	2.1725	1.0266	1.0266	3.7529	3.7529	2.4955	2.4955	4.5209	4.5209	4.3656	4.3656	2.5911	2.5911	2.9306	2.9306
C2	1.4683		1.1170	2.0465	2.0465	2.4396	2.4396	1.5385	1.5385	3.3628	3.3628	2.9826	2.9826	2.1445	2.1445	2.2195	2.2195
H3	2.1725	1.1170		2.4433	2.4433	2.7597	2.7597	2.1634	2.1634	3.8253	3.8253	2.8923	2.8923	3.0557	3.0557	2.4834	2.4834
H4	1.0266	2.0465	2.4433		1.6292	4.1662	4.4613	3.3784	2.7419	5.3087	4.9265	4.6212	5.0149	3.5586	2.8990	3.8336	2.7745
H5	1.0266	2.0465	2.4433	1.6292		4.4613	4.1662	2.7419	3.3784	4.9265	5.3087	5.0149	4.6212	2.8990	3.5586	2.7745	3.8336
C6	3.7529	2.4396	2.7597	4.1662	4.4613		1.5628	2.4754	1.5460	2.2288	1.1018	1.1032	2.2037	2.9878	2.2003	3.4149	2.2243
C7	3.7529	2.4396	2.7597	4.4613	4.1662	1.5628		1.5460	2.4754	1.1018	2.2288	2.2037	1.1032	2.2003	2.9878	2.2243	3.4149
C8	2.4955	1.5385	2.1634	3.3784	2.7419	2.4754	1.5460		2.3913	2.2046	3.2563	3.2214	2.1929	1.1051	2.7337	1.1036	3.3898
C9	2.4955	1.5385	2.1634	2.7419	3.3784	1.5460	2.4754	2.3913		3.2563	2.2046	2.1929	3.2214	2.7337	1.1051	3.3898	1.1036
H10	4.5209	3.3628	3.8253	5.3087	4.9265	2.2288	1.1018	2.2046	3.2563		2.4017	2.9515	1.7659	2.4176	3.4820	2.7799	4.2480
H11	4.5209	3.3628	3.8253	4.9265	5.3087	1.1018	2.2288	3.2563	2.2046	2.4017		1.7659	2.9515	3.4820	2.4176	4.2480	2.7799
H12	4.3656	2.9826	2.8923	4.6212	5.0149	1.1032	2.2037	3.2214	2.1929	2.9515	1.7659		2.3287	3.9381	3.0692	3.9853	2.4245
H13	4.3656	2.9826	2.8923	5.0149	4.6212	2.2037	1.1032	2.1929	3.2214	1.7659	2.9515	2.3287		3.0692	3.9381	2.4245	3.9853
H14	2.5911	2.1445	3.0557	3.5586	2.8990	2.9878	2.2003	1.1051	2.7337	2.4176	3.4820	3.9381	3.0692		2.6145	1.7805	3.7950
H15	2.5911	2.1445	3.0557	2.8990	3.5586	2.2003	2.9878	2.7337	1.1051	3.4820	2.4176	3.0692	3.9381	2.6145		3.7950	1.7805
H16	2.9306	2.2195	2.4834	3.8336	2.7745	3.4149	2.2243	1.1036	3.3898	2.7799	4.2480	3.9853	2.4245	1.7805	3.7950		4.2960
H17	2.9306	2.2195	2.4834	2.7745	3.8336	2.2243	3.4149	3.3898	1.1036	4.2480	2.7799	2.4245	3.9853	3.7950	1.7805	4.2960

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.660	N1	C2	C8	112.166
N1	C2	C9	112.166	C2	N1	H4	108.945
C2	N1	H5	108.945	C2	C8	C7	104.542
C2	C8	H14	107.288	C2	C8	H16	113.268
C2	C9	C6	104.542	C2	C9	H15	107.288
C2	C9	H17	113.268	H3	C2	C8	108.056
H3	C2	C9	108.056	H4	N1	H5	105.026
C6	C7	C8	105.541	C6	C7	H10	112.374
C6	C7	H13	110.313	C6	C9	H15	111.090
C6	C9	H17	113.112	C7	C6	C9	105.541
C7	C6	H11	112.374	C7	C6	H12	110.313
C7	C8	H14	111.090	C7	C8	H16	113.112
C8	C2	C9	101.997	C8	C7	H10	111.636
C8	C7	H13	110.627	C9	C6	H11	111.636
C9	C6	H12	110.627	H10	C7	H13	106.423
H11	C6	H12	106.423	H14	C8	H16	107.438
H15	C9	H17	107.438

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.585
2	C	0.008
3	H	0.082
4	H	0.237
5	H	0.237
6	C	-0.227
7	C	-0.227
8	C	-0.213
9	C	-0.213
10	H	0.113
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.124
15	H	0.124
16	H	0.100
17	H	0.100

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

	x	y	z	Total
	1.273	0.043	0.000	1.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.527	3.751	0.000
y	3.751	-37.969	0.000
z	0.000	0.000	-37.734

Traceless
	x	y	z
x	-0.676	3.751	0.000
y	3.751	0.161	0.000
z	0.000	0.000	0.514

Polar
3z²-r²	1.029
x²-y²	-0.558
xy	3.751
xz	0.000
yz	0.000

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

	x	y	z
x	7.829	0.321	0.000
y	0.321	9.777	0.000
z	0.000	0.000	9.000

<r²> (average value of r²) Å²

<r²>	172.592
(<r²>)^1/2	13.137

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: PBEPBE/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)