CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-251.582058
Energy at 298.15K	-251.595640
HF Energy	-251.313509
Nuclear repulsion energy	254.317272

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3305	2.56
2	A'	3151	2991	84.24
3	A'	3128	2969	13.23
4	A'	3101	2943	33.98
5	A'	3084	2927	31.17
6	A'	2962	2812	70.33
7	A'	1713	1626	27.53
8	A'	1573	1493	1.40
9	A'	1550	1471	3.44
10	A'	1444	1371	19.84
11	A'	1368	1298	1.35
12	A'	1343	1274	0.40
13	A'	1273	1208	2.08
14	A'	1228	1166	2.71
15	A'	1138	1080	8.25
16	A'	1071	1017	0.18
17	A'	1013	961	19.85
18	A'	933	886	73.91
19	A'	908	862	22.51
20	A'	888	842	26.26
21	A'	778	739	1.07
22	A'	546	518	2.51
23	A'	473	449	10.72
24	A'	187	177	1.25
25	A"	3569	3388	0.24
26	A"	3134	2975	6.91
27	A"	3120	2961	32.97
28	A"	3088	2931	35.01
29	A"	3080	2924	26.57
30	A"	1546	1467	1.38
31	A"	1535	1457	0.15
32	A"	1431	1359	2.74
33	A"	1366	1297	0.07
34	A"	1331	1263	0.23
35	A"	1308	1242	1.38
36	A"	1253	1189	0.01
37	A"	1226	1164	0.60
38	A"	1060	1006	0.03
39	A"	1001	950	0.04
40	A"	965	916	2.77
41	A"	839	796	0.00
42	A"	638	606	0.03
43	A"	358	340	13.72
44	A"	253	240	35.89
45	A"	41	39	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35236.3 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 33446.3 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 B2PLYP/6-31G*

A	B	C
0.21258	0.09999	0.07472

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.458	2.113	0.000
C2	0.500	0.649	0.000
H3	1.527	0.266	0.000
H4	0.966	2.450	0.811
H5	0.966	2.450	-0.811
C6	-0.273	-1.463	0.784
C7	-0.273	-1.463	-0.784
C8	-0.273	0.022	-1.162
C9	-0.273	0.022	1.162
H10	-1.087	-2.017	-1.257
H11	-1.087	-2.017	1.257
H12	0.676	-1.900	1.099
H13	0.676	-1.900	-1.099
H14	-1.286	0.420	-1.107
H15	-1.286	0.420	1.107
H16	0.135	0.212	-2.157
H17	0.135	0.212	2.157

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4641	2.1338	1.0149	1.0149	3.7326	3.7326	2.5009	2.5009	4.5849	4.5849	4.1662	4.1662	2.6707	2.6707	2.8932	2.8932
C2	1.4641		1.0960	2.0294	2.0294	2.3818	2.3818	1.5298	1.5298	3.3478	3.3478	2.7816	2.7816	2.1142	2.1142	2.2312	2.2312
H3	2.1338	1.0960		2.3962	2.3962	2.6159	2.6159	2.1559	2.1559	3.6913	3.6913	2.5736	2.5736	3.0273	3.0273	2.5680	2.5680
H4	1.0149	2.0294	2.3962		1.6217	4.1045	4.4035	3.3649	2.7486	5.3337	4.9368	4.3694	4.7598	3.5882	3.0470	3.8092	2.7410
H5	1.0149	2.0294	2.3962	1.6217		4.4035	4.1045	2.7486	3.3649	4.9368	5.3337	4.7598	4.3694	3.0470	3.5882	2.7410	3.8092
C6	3.7326	2.3818	2.6159	4.1045	4.4035		1.5686	2.4478	1.5320	2.2666	1.0926	1.0911	2.1535	2.8547	2.1626	3.4095	2.2038
C7	3.7326	2.3818	2.6159	4.4035	4.1045	1.5686		1.5320	2.4478	1.0926	2.2666	2.1535	1.0911	2.1626	2.8547	2.2038	3.4095
C8	2.5009	1.5298	2.1559	3.3649	2.7486	2.4478	1.5320		2.3235	2.1977	3.2668	3.1152	2.1444	1.0905	2.5167	1.0925	3.3494
C9	2.5009	1.5298	2.1559	2.7486	3.3649	1.5320	2.4478	2.3235		3.2668	2.1977	2.1444	3.1152	2.5167	1.0905	3.3494	1.0925
H10	4.5849	3.3478	3.6913	5.3337	4.9368	2.2666	1.0926	2.1977	3.2668		2.5143	2.9449	1.7740	2.4499	3.4013	2.6968	4.2569
H11	4.5849	3.3478	3.6913	4.9368	5.3337	1.0926	2.2666	3.2668	2.1977	2.5143		1.7740	2.9449	3.4013	2.4499	4.2569	2.6968
H12	4.1662	2.7816	2.5736	4.3694	4.7598	1.0911	2.1535	3.1152	2.1444	2.9449	1.7740		2.1976	3.7550	3.0389	3.9187	2.4237
H13	4.1662	2.7816	2.5736	4.7598	4.3694	2.1535	1.0911	2.1444	3.1152	1.7740	2.9449	2.1976		3.0389	3.7550	2.4237	3.9187
H14	2.6707	2.1142	3.0273	3.5882	3.0470	2.8547	2.1626	1.0905	2.5167	2.4499	3.4013	3.7550	3.0389		2.2140	1.7796	3.5665
H15	2.6707	2.1142	3.0273	3.0470	3.5882	2.1626	2.8547	2.5167	1.0905	3.4013	2.4499	3.0389	3.7550	2.2140		3.5665	1.7796
H16	2.8932	2.2312	2.5680	3.8092	2.7410	3.4095	2.2038	1.0925	3.3494	2.6968	4.2569	3.9187	2.4237	1.7796	3.5665		4.3147
H17	2.8932	2.2312	2.5680	2.7410	3.8092	2.2038	3.4095	3.3494	1.0925	4.2569	2.6968	2.4237	3.9187	3.5665	1.7796	4.3147

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.117	N1	C2	C8	113.280
N1	C2	C9	113.280	C2	N1	H4	108.536
C2	N1	H5	108.536	C2	C8	C7	102.138
C2	C8	H14	106.368	C2	C8	H16	115.606
C2	C9	C6	102.138	C2	C9	H15	106.368
C2	C9	H17	115.606	H3	C2	C8	109.266
H3	C2	C9	109.266	H4	N1	H5	106.054
C6	C7	C8	104.265	C6	C7	H10	115.644
C6	C7	H13	106.753	C6	C9	H15	109.960
C6	C9	H17	113.155	C7	C6	C9	104.265
C7	C6	H11	115.644	C7	C6	H12	106.753
C7	C8	H14	109.960	C7	C8	H16	113.155
C8	C2	C9	98.826	C8	C7	H10	112.651
C8	C7	H13	108.505	C9	C6	H11	112.651
C9	C6	H12	108.505	H10	C7	H13	108.658
H11	C6	H12	108.658	H14	C8	H16	109.219
H15	C9	H17	109.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.771
2	C	0.028
3	H	0.116
4	H	0.308
5	H	0.308
6	C	-0.300
7	C	-0.300
8	C	-0.293
9	C	-0.293
10	H	0.151
11	H	0.151
12	H	0.147
13	H	0.147
14	H	0.160
15	H	0.160
16	H	0.140
17	H	0.140

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.445	0.270	0.000
y	0.270	9.174	0.000
z	0.000	0.000	8.512

<r²> (average value of r²) Å²

<r²>	171.603
(<r²>)^1/2	13.100

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)