CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-250.518977
Energy at 298.15K	-250.532379
Nuclear repulsion energy	256.045429

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3334	1.35
2	A	3064	3006	45.06
3	A	3040	2983	9.98
4	A	3009	2952	34.80
5	A	2985	2929	22.09
6	A	2829	2776	75.94
7	A	1623	1593	34.78
8	A	1482	1454	4.13
9	A	1457	1430	7.34
10	A	1382	1356	27.01
11	A	1298	1274	0.34
12	A	1269	1245	0.77
13	A	1217	1194	0.63
14	A	1173	1151	3.86
15	A	1139	1118	4.74
16	A	1064	1044	0.00
17	A	970	952	10.22
18	A	913	896	6.53
19	A	897	880	2.44
20	A	836	820	135.24
21	A	746	732	1.99
22	A	539	529	3.23
23	A	457	449	10.44
24	A	191	187	1.12
25	A	3489	3424	0.14
26	A	3047	2990	2.27
27	A	3034	2978	38.68
28	A	2998	2942	12.27
29	A	2981	2925	22.89
30	A	1451	1424	5.45
31	A	1440	1413	0.63
32	A	1364	1338	1.05
33	A	1294	1270	1.00
34	A	1257	1233	0.00
35	A	1244	1220	2.07
36	A	1193	1171	0.19
37	A	1162	1140	0.18
38	A	1034	1014	0.53
39	A	959	941	1.88
40	A	944	926	1.92
41	A	810	795	0.02
42	A	616	604	0.09
43	A	357	351	16.15
44	A	240	236	31.07
45	A	38	37	0.04

Unscaled Zero Point Vibrational Energy (zpe) 33962.6 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33327.5 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 LSDA/6-31G*

A	B	C
0.21607	0.10183	0.07630

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

Geometric Data calculated at LSDA/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.187	2.120	0.000
C2	0.463	0.704	0.000
H3	1.553	0.446	0.000
H4	0.615	2.563	0.822
H5	0.615	2.563	-0.822
C6	-0.184	-1.477	0.772
C7	-0.184	-1.477	-0.772
C8	-0.184	-0.006	-1.174
C9	-0.184	-0.006	1.174
H10	-1.046	-2.019	-1.197
H11	-1.046	-2.019	1.197
H12	0.718	-1.985	1.156
H13	0.718	-1.985	-1.156
H14	-1.215	0.391	-1.253
H15	-1.215	0.391	1.253
H16	0.318	0.188	-2.139
H17	0.318	0.188	2.139

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4428	2.1608	1.0267	1.0267	3.6983	3.6983	2.4569	2.4569	4.4817	4.4817	4.2976	4.2976	2.5549	2.5549	2.8856	2.8856
C2	1.4428		1.1206	2.0381	2.0381	2.4027	2.4027	1.5168	1.5168	3.3350	3.3350	2.9378	2.9378	2.1174	2.1174	2.2051	2.2051
H3	2.1608	1.1206		2.4570	2.4570	2.7044	2.7044	2.1451	2.1451	3.7768	3.7768	2.8180	2.8180	3.0393	3.0393	2.4833	2.4833
H4	1.0267	2.0381	2.4570		1.6434	4.1189	4.4161	3.3496	2.7131	5.2750	4.8880	4.5611	4.9601	3.5173	2.8730	3.8072	2.7321
H5	1.0267	2.0381	2.4570	1.6434		4.4161	4.1189	2.7131	3.3496	4.8880	5.2750	4.9601	4.5611	2.8730	3.5173	2.7321	3.8072
C6	3.6983	2.4027	2.7044	4.1189	4.4161		1.5435	2.4396	1.5257	2.2160	1.1030	1.1045	2.1883	2.9414	2.1874	3.3908	2.2123
C7	3.6983	2.4027	2.7044	4.4161	4.1189	1.5435		1.5257	2.4396	1.1030	2.2160	2.1883	1.1045	2.1874	2.9414	2.2123	3.3908
C8	2.4569	1.5168	2.1451	3.3496	2.7131	2.4396	1.5257		2.3480	2.1899	3.2273	3.1875	2.1753	1.1075	2.6663	1.1051	3.3564
C9	2.4569	1.5168	2.1451	2.7131	3.3496	1.5257	2.4396	2.3480		3.2273	2.1899	2.1753	3.1875	2.6663	1.1075	3.3564	1.1051
H10	4.4817	3.3350	3.7768	5.2750	4.8880	2.2160	1.1030	2.1899	3.2273		2.3934	2.9412	1.7655	2.4162	3.4401	2.7601	4.2258
H11	4.4817	3.3350	3.7768	4.8880	5.2750	1.1030	2.2160	3.2273	2.1899	2.3934		1.7655	2.9412	3.4401	2.4162	4.2258	2.7601
H12	4.2976	2.9378	2.8180	4.5611	4.9601	1.1045	2.1883	3.1875	2.1753	2.9412	1.7655		2.3120	3.8968	3.0647	3.9669	2.4178
H13	4.2976	2.9378	2.8180	4.9601	4.5611	2.1883	1.1045	2.1753	3.1875	1.7655	2.9412	2.3120		3.0647	3.8968	2.4178	3.9669
H14	2.5549	2.1174	3.0393	3.5173	2.8730	2.9414	2.1874	1.1075	2.6663	2.4162	3.4401	3.8968	3.0647		2.5054	1.7829	3.7278
H15	2.5549	2.1174	3.0393	2.8730	3.5173	2.1874	2.9414	2.6663	1.1075	3.4401	2.4162	3.0647	3.8968	2.5054		3.7278	1.7829
H16	2.8856	2.2051	2.4833	3.8072	2.7321	3.3908	2.2123	1.1051	3.3564	2.7601	4.2258	3.9669	2.4178	1.7829	3.7278		4.2778
H17	2.8856	2.2051	2.4833	2.7321	3.8072	2.2123	3.3908	3.3564	1.1051	4.2258	2.7601	2.4178	3.9669	3.7278	1.7829	4.2778

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.318	N1	C2	C8	112.201
N1	C2	C9	112.201	C2	N1	H4	110.098
C2	N1	H5	110.098	C2	C8	C7	104.316
C2	C8	H14	106.536	C2	C8	H16	113.570
C2	C9	C6	104.316	C2	C9	H15	106.536
C2	C9	H17	113.570	H3	C2	C8	107.903
H3	C2	C9	107.903	H4	N1	H5	106.324
C6	C7	C8	105.287	C6	C7	H10	112.662
C6	C7	H13	110.358	C6	C9	H15	111.357
C6	C9	H17	113.521	C7	C6	C9	105.287
C7	C6	H11	112.662	C7	C6	H12	110.358
C7	C8	H14	111.357	C7	C8	H16	113.521
C8	C2	C9	101.429	C8	C7	H10	111.830
C8	C7	H13	110.569	C9	C6	H11	111.830
C9	C6	H12	110.569	H10	C7	H13	106.214
H11	C6	H12	106.214	H14	C8	H16	107.382
H15	C9	H17	107.382

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.723
2	C	-0.025
3	H	0.124
4	H	0.311
5	H	0.311
6	C	-0.331
7	C	-0.331
8	C	-0.322
9	C	-0.322
10	H	0.166
11	H	0.166
12	H	0.163
13	H	0.163
14	H	0.172
15	H	0.172
16	H	0.153
17	H	0.153

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

	x	y	z	Total
	1.301	0.119	0.000	1.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.435	3.846	0.000
y	3.846	-37.702	0.000
z	0.000	0.000	-37.618

Traceless
	x	y	z
x	-0.776	3.846	0.000
y	3.846	0.325	0.000
z	0.000	0.000	0.451

Polar
3z²-r²	0.901
x²-y²	-0.734
xy	3.846
xz	0.000
yz	0.000

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

	x	y	z
x	7.803	0.284	0.000
y	0.284	9.546	0.000
z	0.000	0.000	8.851

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: LSDA/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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All results from a given calculation for C5H11N (Cyclopentanamine)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)