CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-251.917679
Energy at 298.15K	-251.931127
HF Energy	-251.917679
Nuclear repulsion energy	253.835689

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3289	7.21
2	A'	3117	2991	102.16
3	A'	3094	2969	16.78
4	A'	3068	2943	38.54
5	A'	3051	2927	40.09
6	A'	2922	2803	80.18
7	A'	1702	1633	22.98
8	A'	1560	1497	0.95
9	A'	1537	1474	2.99
10	A'	1419	1362	18.23
11	A'	1351	1296	2.22
12	A'	1325	1271	0.79
13	A'	1256	1205	1.98
14	A'	1210	1161	2.53
15	A'	1115	1070	8.05
16	A'	1054	1012	0.10
17	A'	995	954	22.62
18	A'	920	883	75.56
19	A'	896	859	22.97
20	A'	875	840	18.43
21	A'	763	732	1.15
22	A'	531	510	2.99
23	A'	450	432	9.85
24	A'	178	171	1.20
25	A"	3512	3369	1.81
26	A"	3100	2974	9.83
27	A"	3085	2960	46.60
28	A"	3054	2930	40.13
29	A"	3047	2924	28.04
30	A"	1532	1470	0.56
31	A"	1521	1460	0.07
32	A"	1409	1352	2.90
33	A"	1349	1294	0.01
34	A"	1315	1262	0.14
35	A"	1296	1243	1.54
36	A"	1237	1187	0.00
37	A"	1210	1161	0.57
38	A"	1043	1000	0.02
39	A"	982	942	0.03
40	A"	951	912	2.74
41	A"	822	788	0.00
42	A"	623	598	0.03
43	A"	346	332	13.96
44	A"	250	240	34.60
45	A"	34	32	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34766.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 33354.5 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 TPSSh/6-31G*

A	B	C
0.21177	0.09962	0.07448

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.157	2.151	0.000
C2	0.460	0.719	0.000
H3	1.546	0.499	0.000
H4	0.576	2.596	0.816
H5	0.576	2.596	-0.816
C6	-0.176	-1.498	0.780
C7	-0.176	-1.498	-0.780
C8	-0.176	-0.008	-1.194
C9	-0.176	-0.008	1.194
H10	-1.039	-2.030	-1.194
H11	-1.039	-2.030	1.194
H12	0.719	-2.004	1.161
H13	0.719	-2.004	-1.161
H14	-1.200	0.369	-1.307
H15	-1.200	0.369	1.307
H16	0.351	0.172	-2.139
H17	0.351	0.172	2.139

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4645	2.1585	1.0196	1.0196	3.7468	3.7468	2.4902	2.4902	4.5099	4.5099	4.3508	4.3508	2.5939	2.5939	2.9210	2.9210
C2	1.4645		1.1080	2.0505	2.0505	2.4345	2.4345	1.5358	1.5358	3.3506	3.3506	2.9710	2.9710	2.1417	2.1417	2.2104	2.2104
H3	2.1585	1.1080		2.4503	2.4503	2.7502	2.7502	2.1561	2.1561	3.8086	3.8086	2.8806	2.8806	3.0443	3.0443	2.4717	2.4717
H4	1.0196	2.0505	2.4503		1.6328	4.1626	4.4583	3.3748	2.7368	5.2960	4.9143	4.6149	5.0089	3.5530	2.8908	3.8291	2.7708
H5	1.0196	2.0505	2.4503	1.6328		4.4583	4.1626	2.7368	3.3748	4.9143	5.2960	5.0089	4.6149	2.8908	3.5530	2.7708	3.8291
C6	3.7468	2.4345	2.7502	4.1626	4.4583		1.5609	2.4735	1.5461	2.2193	1.0949	1.0960	2.1969	2.9817	2.1934	3.4041	2.2160
C7	3.7468	2.4345	2.7502	4.4583	4.1626	1.5609		1.5461	2.4735	1.0949	2.2193	2.1969	1.0960	2.1934	2.9817	2.2160	3.4041
C8	2.4902	1.5358	2.1561	3.3748	2.7368	2.4735	1.5461		2.3882	2.1982	3.2456	3.2140	2.1871	1.0974	2.7287	1.0968	3.3792
C9	2.4902	1.5358	2.1561	2.7368	3.3748	1.5461	2.4735	2.3882		3.2456	2.1982	2.1871	3.2140	2.7287	1.0974	3.3792	1.0968
H10	4.5099	3.3506	3.8086	5.2960	4.9143	2.2193	1.0949	2.1982	3.2456		2.3874	2.9387	1.7584	2.4067	3.4687	2.7701	4.2291
H11	4.5099	3.3506	3.8086	4.9143	5.2960	1.0949	2.2193	3.2456	2.1982	2.3874		1.7584	2.9387	3.4687	2.4067	4.2291	2.7701
H12	4.3508	2.9710	2.8806	4.6149	5.0089	1.0960	2.1969	3.2140	2.1871	2.9387	1.7584		2.3223	3.9246	3.0549	3.9695	2.4130
H13	4.3508	2.9710	2.8806	5.0089	4.6149	2.1969	1.0960	2.1871	3.2140	1.7584	2.9387	2.3223		3.0549	3.9246	2.4130	3.9695
H14	2.5939	2.1417	3.0443	3.5530	2.8908	2.9817	2.1934	1.0974	2.7287	2.4067	3.4687	3.9246	3.0549		2.6136	1.7717	3.7841
H15	2.5939	2.1417	3.0443	2.8908	3.5530	2.1934	2.9817	2.7287	1.0974	3.4687	2.4067	3.0549	3.9246	2.6136		3.7841	1.7717
H16	2.9210	2.2104	2.4717	3.8291	2.7708	3.4041	2.2160	1.0968	3.3792	2.7701	4.2291	3.9695	2.4130	1.7717	3.7841		4.2777
H17	2.9210	2.2104	2.4717	2.7708	3.8291	2.2160	3.4041	3.3792	1.0968	4.2291	2.7701	2.4130	3.9695	3.7841	1.7717	4.2777

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.357	N1	C2	C8	112.173
N1	C2	C9	112.173	C2	N1	H4	109.977
C2	N1	H5	109.977	C2	C8	C7	104.363
C2	C8	H14	107.688	C2	C8	H16	113.147
C2	C9	C6	104.363	C2	C9	H15	107.688
C2	C9	H17	113.147	H3	C2	C8	108.191
H3	C2	C9	108.191	H4	N1	H5	106.392
C6	C7	C8	105.517	C6	C7	H10	112.173
C6	C7	H13	110.325	C6	C9	H15	111.003
C6	C9	H17	112.858	C7	C6	C9	105.517
C7	C6	H11	112.173	C7	C6	H12	110.325
C7	C8	H14	111.003	C7	C8	H16	112.858
C8	C2	C9	102.066	C8	C7	H10	111.542
C8	C7	H13	110.592	C9	C6	H11	111.542
C9	C6	H12	110.592	H10	C7	H13	106.755
H11	C6	H12	106.755	H14	C8	H16	107.697
H15	C9	H17	107.697

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.738
2	C	-0.002
3	H	0.125
4	H	0.302
5	H	0.302
6	C	-0.310
7	C	-0.310
8	C	-0.304
9	C	-0.304
10	H	0.156
11	H	0.156
12	H	0.153
13	H	0.153
14	H	0.166
15	H	0.166
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
	1.338	-0.032	0.000	1.339
CHELPG
AIM
ESP

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	7.601	0.294	0.000
y	0.294	9.458	0.000
z	0.000	0.000	8.731

<r²> (average value of r²) Å²

<r²>	171.870
(<r²>)^1/2	13.110

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)