CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-251.854730
Energy at 298.15K	-251.868347
HF Energy	-251.854730
Nuclear repulsion energy	254.522239

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3383	0.51
2	A'	3149	2998	81.31
3	A'	3124	2975	15.10
4	A'	3095	2947	45.41
5	A'	3073	2926	36.33
6	A'	2961	2820	70.86
7	A'	1672	1592	45.92
8	A'	1543	1469	2.91
9	A'	1518	1446	5.50
10	A'	1427	1359	31.18
11	A'	1350	1286	0.14
12	A'	1322	1259	0.40
13	A'	1256	1196	1.97
14	A'	1217	1159	1.76
15	A'	1146	1091	13.75
16	A'	1070	1019	0.23
17	A'	1002	955	7.03
18	A'	918	874	10.22
19	A'	898	855	8.74
20	A'	848	807	122.01
21	A'	777	740	0.66
22	A'	548	522	3.00
23	A'	480	457	10.76
24	A'	193	184	1.26
25	A"	3645	3471	1.62
26	A"	3131	2982	5.25
27	A"	3116	2968	41.77
28	A"	3081	2934	37.85
29	A"	3070	2923	33.69
30	A"	1516	1444	4.76
31	A"	1500	1428	0.01
32	A"	1401	1334	1.16
33	A"	1345	1281	0.53
34	A"	1310	1248	0.18
35	A"	1286	1225	0.74
36	A"	1231	1172	0.25
37	A"	1210	1152	0.76
38	A"	1051	1001	0.15
39	A"	996	949	0.01
40	A"	961	916	3.99
41	A"	838	798	0.00
42	A"	640	609	0.03
43	A"	361	344	10.35
44	A"	228	217	36.94
45	A"	68	65	0.12

Unscaled Zero Point Vibrational Energy (zpe) 35061.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 33389.2 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 wB97X-D/6-31+G**

A	B	C
0.21287	0.10021	0.07484

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.158	2.150	0.000
C2	0.453	0.717	0.000
H3	1.540	0.512	0.000
H4	0.568	2.599	0.814
H5	0.568	2.599	-0.814
C6	-0.174	-1.495	0.778
C7	-0.174	-1.495	-0.778
C8	-0.174	-0.011	-1.192
C9	-0.174	-0.011	1.192
H10	-1.034	-2.029	-1.193
H11	-1.034	-2.029	1.193
H12	0.721	-1.997	1.159
H13	0.721	-1.997	-1.159
H14	-1.198	0.364	-1.308
H15	-1.198	0.364	1.308
H16	0.353	0.169	-2.135
H17	0.353	0.169	2.135

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4631	2.1422	1.0166	1.0166	3.7418	3.7418	2.4902	2.4902	4.5060	4.5060	4.3426	4.3426	2.5959	2.5959	2.9190	2.9190
C2	1.4631		1.1054	2.0545	2.0545	2.4272	2.4272	1.5313	1.5313	3.3425	3.3425	2.9632	2.9632	2.1359	2.1359	2.2067	2.2067
H3	2.1422	1.1054		2.4418	2.4418	2.7519	2.7519	2.1524	2.1524	3.8082	3.8082	2.8829	2.8829	3.0378	3.0378	2.4670	2.4670
H4	1.0166	2.0545	2.4418		1.6289	4.1613	4.4556	3.3752	2.7401	5.2930	4.9121	4.6121	5.0046	3.5525	2.8912	3.8280	2.7744
H5	1.0166	2.0545	2.4418	1.6289		4.4556	4.1613	2.7401	3.3752	4.9121	5.2930	5.0046	4.6121	2.8912	3.5525	2.7744	3.8280
C6	3.7418	2.4272	2.7519	4.1613	4.4556		1.5566	2.4667	1.5405	2.2159	1.0934	1.0948	2.1923	2.9761	2.1876	3.3964	2.2109
C7	3.7418	2.4272	2.7519	4.4556	4.1613	1.5566		1.5405	2.4667	1.0934	2.2159	2.1923	1.0948	2.1876	2.9761	2.2109	3.3964
C8	2.4902	1.5313	2.1524	3.3752	2.7401	2.4667	1.5405		2.3843	2.1930	3.2403	3.2052	2.1790	1.0966	2.7275	1.0953	3.3737
C9	2.4902	1.5313	2.1524	2.7401	3.3752	1.5405	2.4667	2.3843		3.2403	2.1930	2.1790	3.2052	2.7275	1.0966	3.3737	1.0953
H10	4.5060	3.3425	3.8082	5.2930	4.9121	2.2159	1.0934	2.1930	3.2403		2.3864	2.9345	1.7552	2.4014	3.4654	2.7640	4.2227
H11	4.5060	3.3425	3.8082	4.9121	5.2930	1.0934	2.2159	3.2403	2.1930	2.3864		1.7552	2.9345	3.4654	2.4014	4.2227	2.7640
H12	4.3426	2.9632	2.8829	4.6121	5.0046	1.0948	2.1923	3.2052	2.1790	2.9345	1.7552		2.3175	3.9172	3.0467	3.9597	2.4047
H13	4.3426	2.9632	2.8829	5.0046	4.6121	2.1923	1.0948	2.1790	3.2052	1.7552	2.9345	2.3175		3.0467	3.9172	2.4047	3.9597
H14	2.5959	2.1359	3.0378	3.5525	2.8912	2.9761	2.1876	1.0966	2.7275	2.4014	3.4654	3.9172	3.0467		2.6157	1.7686	3.7813
H15	2.5959	2.1359	3.0378	2.8912	3.5525	2.1876	2.9761	2.7275	1.0966	3.4654	2.4014	3.0467	3.9172	2.6157		3.7813	1.7686
H16	2.9190	2.2067	2.4670	3.8280	2.7744	3.3964	2.2109	1.0953	3.3737	2.7640	4.2227	3.9597	2.4047	1.7686	3.7813		4.2706
H17	2.9190	2.2067	2.4670	2.7744	3.8280	2.2109	3.3964	3.3737	1.0953	4.2227	2.7640	2.4047	3.9597	3.7813	1.7686	4.2706

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.287	N1	C2	C8	112.513
N1	C2	C9	112.513	C2	N1	H4	110.599
C2	N1	H5	110.599	C2	C8	C7	104.399
C2	C8	H14	107.587	C2	C8	H16	113.266
C2	C9	C6	104.399	C2	C9	H15	107.587
C2	C9	H17	113.266	H3	C2	C8	108.356
H3	C2	C9	108.356	H4	N1	H5	106.481
C6	C7	C8	105.583	C6	C7	H10	112.301
C6	C7	H13	110.335	C6	C9	H15	110.982
C6	C9	H17	112.936	C7	C6	C9	105.583
C7	C6	H11	112.301	C7	C6	H12	110.335
C7	C8	H14	110.982	C7	C8	H16	112.936
C8	C2	C9	102.251	C8	C7	H10	111.606
C8	C7	H13	110.405	C9	C6	H11	111.606
C9	C6	H12	110.405	H10	C7	H13	106.671
H11	C6	H12	106.671	H14	C8	H16	107.581
H15	C9	H17	107.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.606
2	C	-0.090
3	H	0.134
4	H	0.288
5	H	0.288
6	C	-0.340
7	C	-0.340
8	C	-0.291
9	C	-0.291
10	H	0.153
11	H	0.153
12	H	0.154
13	H	0.154
14	H	0.172
15	H	0.172
16	H	0.145
17	H	0.145

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

	x	y	z	Total
	1.331	-0.120	0.000	1.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.269	3.958	0.000
y	3.958	-39.071	0.000
z	0.000	0.000	-38.066

Traceless
	x	y	z
x	-0.701	3.958	0.000
y	3.958	-0.403	0.000
z	0.000	0.000	1.105

Polar
3z²-r²	2.209
x²-y²	-0.198
xy	3.958
xz	0.000
yz	0.000

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

	x	y	z
x	8.644	0.094	0.000
y	0.094	10.315	0.000
z	0.000	0.000	9.555

<r²> (average value of r²) Å²

<r²>	171.637
(<r²>)^1/2	13.101

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: wB97X-D/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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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: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)