CCCBDB calculation results Page

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

Energy calculated at SVWN/6-31G*

	hartrees
Energy at 0K	-250.518977
Energy at 298.15K	-250.532376
HF Energy	-250.518977
Nuclear repulsion energy	256.054406

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 SVWN/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3399	3335	1.32
2	A	3064	3006	44.99
3	A	3040	2982	10.12
4	A	3009	2952	34.74
5	A	2985	2928	22.14
6	A	2828	2774	76.27
7	A	1623	1592	34.85
8	A	1482	1454	4.14
9	A	1457	1429	7.33
10	A	1382	1356	27.21
11	A	1298	1273	0.34
12	A	1269	1245	0.77
13	A	1216	1193	0.64
14	A	1173	1150	3.88
15	A	1140	1118	4.71
16	A	1064	1044	0.00
17	A	970	951	10.00
18	A	913	896	6.32
19	A	897	880	2.34
20	A	834	818	136.10
21	A	746	732	1.97
22	A	539	528	3.26
23	A	457	449	10.46
24	A	191	187	1.12
25	A	3491	3425	0.15
26	A	3047	2989	2.13
27	A	3034	2977	38.83
28	A	2998	2941	12.27
29	A	2981	2924	22.93
30	A	1451	1424	5.46
31	A	1440	1413	0.62
32	A	1364	1338	1.06
33	A	1294	1270	1.01
34	A	1257	1233	0.00
35	A	1244	1220	2.06
36	A	1193	1171	0.19
37	A	1162	1140	0.17
38	A	1034	1014	0.54
39	A	959	941	1.88
40	A	944	926	1.90
41	A	810	795	0.02
42	A	616	604	0.09
43	A	357	350	15.85
44	A	238	234	31.30
45	A	39	38	0.04

Unscaled Zero Point Vibrational Energy (zpe) 33962.2 cm^-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 33317.0 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 SVWN/6-31G*

A	B	C
0.21607	0.10183	0.07631

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

Geometric Data calculated at SVWN/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.189	2.120	0.000
C2	0.463	0.704	0.000
H3	1.553	0.444	0.000
H4	0.616	2.563	0.822
H5	0.616	2.563	-0.822
C6	-0.185	-1.477	0.772
C7	-0.185	-1.477	-0.772
C8	-0.185	-0.005	-1.174
C9	-0.185	-0.005	1.174
H10	-1.047	-2.018	-1.197
H11	-1.047	-2.018	1.197
H12	0.718	-1.984	1.156
H13	0.718	-1.984	-1.156
H14	-1.216	0.391	-1.253
H15	-1.216	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		1.4424	2.1608	1.0266	1.0266	3.6981	3.6981	2.4569	2.4569	4.4819	4.4819	4.2971	4.2971	2.5557	2.5557	2.8852	2.8852
C2	1.4424		1.1207	2.0381	2.0381	2.4025	2.4025	1.5169	1.5169	3.3350	3.3350	2.9376	2.9376	2.1176	2.1176	2.2050	2.2050
H3	2.1608	1.1207		2.4578	2.4578	2.7032	2.7032	2.1448	2.1448	3.7757	3.7757	2.8165	2.8165	3.0393	3.0393	2.4832	2.4832
H4	1.0266	2.0381	2.4578		1.6437	4.1188	4.4161	3.3497	2.7132	5.2752	4.8881	4.5607	4.9598	3.5178	2.8735	3.8071	2.7318
H5	1.0266	2.0381	2.4578	1.6437		4.4161	4.1188	2.7132	3.3497	4.8881	5.2752	4.9598	4.5607	2.8735	3.5178	2.7318	3.8071
C6	3.6981	2.4025	2.7032	4.1188	4.4161		1.5436	2.4396	1.5256	2.2161	1.1030	1.1045	2.1883	2.9414	2.1874	3.3908	2.2124
C7	3.6981	2.4025	2.7032	4.4161	4.1188	1.5436		1.5256	2.4396	1.1030	2.2161	2.1883	1.1045	2.1874	2.9414	2.2124	3.3908
C8	2.4569	1.5169	2.1448	3.3497	2.7132	2.4396	1.5256		2.3479	2.1898	3.2272	3.1875	2.1752	1.1075	2.6662	1.1051	3.3564
C9	2.4569	1.5169	2.1448	2.7132	3.3497	1.5256	2.4396	2.3479		3.2272	2.1898	2.1752	3.1875	2.6662	1.1075	3.3564	1.1051
H10	4.4819	3.3350	3.7757	5.2752	4.8881	2.2161	1.1030	2.1898	3.2272		2.3935	2.9412	1.7655	2.4162	3.4401	2.7601	4.2258
H11	4.4819	3.3350	3.7757	4.8881	5.2752	1.1030	2.2161	3.2272	2.1898	2.3935		1.7655	2.9412	3.4401	2.4162	4.2258	2.7601
H12	4.2971	2.9376	2.8165	4.5607	4.9598	1.1045	2.1883	3.1875	2.1752	2.9412	1.7655		2.3120	3.8967	3.0647	3.9670	2.4180
H13	4.2971	2.9376	2.8165	4.9598	4.5607	2.1883	1.1045	2.1752	3.1875	1.7655	2.9412	2.3120		3.0647	3.8967	2.4180	3.9670
H14	2.5557	2.1176	3.0393	3.5178	2.8735	2.9414	2.1874	1.1075	2.6662	2.4162	3.4401	3.8967	3.0647		2.5052	1.7828	3.7276
H15	2.5557	2.1176	3.0393	2.8735	3.5178	2.1874	2.9414	2.6662	1.1075	3.4401	2.4162	3.0647	3.8967	2.5052		3.7276	1.7828
H16	2.8852	2.2050	2.4832	3.8071	2.7318	3.3908	2.2124	1.1051	3.3564	2.7601	4.2258	3.9670	2.4180	1.7828	3.7276		4.2778
H17	2.8852	2.2050	2.4832	2.7318	3.8071	2.2124	3.3908	3.3564	1.1051	4.2258	2.7601	2.4180	3.9670	3.7276	1.7828	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	114.340	N1	C2	C8	112.224
N1	C2	C9	112.224	C2	N1	H4	110.141
C2	N1	H5	110.141	C2	C8	C7	104.312
C2	C8	H14	106.548	C2	C8	H16	113.562
C2	C9	C6	104.312	C2	C9	H15	106.548
C2	C9	H17	113.562	H3	C2	C8	107.871
H3	C2	C9	107.871	H4	N1	H5	106.373
C6	C7	C8	105.285	C6	C7	H10	112.660
C6	C7	H13	110.355	C6	C9	H15	111.363
C6	C9	H17	113.530	C7	C6	C9	105.285
C7	C6	H11	112.660	C7	C6	H12	110.355
C7	C8	H14	111.363	C7	C8	H16	113.530
C8	C2	C9	101.417	C8	C7	H10	111.831
C8	C7	H13	110.576	C9	C6	H11	111.831
C9	C6	H12	110.576	H10	C7	H13	106.214
H11	C6	H12	106.214	H14	C8	H16	107.368
H15	C9	H17	107.368

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/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
	1.299	0.121	0.000	1.304
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.435	3.842	0.000
y	3.842	-37.696	0.000
z	0.000	0.000	-37.617

Traceless
	x	y	z
x	-0.779	3.842	0.000
y	3.842	0.330	0.000
z	0.000	0.000	0.449

Polar
3z²-r²	0.898
x²-y²	-0.739
xy	3.842
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	0.283	0.000
y	0.283	9.545	0.000
z	0.000	0.000	8.851

<r²> (average value of r²) Å²

<r²>	168.806
(<r²>)^1/2	12.993

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)