CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-250.623996
Energy at 298.15K	-250.637379
Nuclear repulsion energy	256.823099

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3382	0.01
2	A	3043	3009	39.68
3	A	3019	2986	8.67
4	A	2991	2958	36.49
5	A	2962	2930	23.07
6	A	2821	2790	66.28
7	A	1575	1558	34.01
8	A	1445	1429	6.58
9	A	1420	1405	9.10
10	A	1352	1337	28.32
11	A	1277	1263	0.17
12	A	1250	1236	1.38
13	A	1199	1186	0.64
14	A	1156	1144	3.59
15	A	1125	1113	5.54
16	A	1053	1041	0.03
17	A	956	946	6.06
18	A	905	895	3.61
19	A	892	882	0.45
20	A	797	788	128.94
21	A	737	729	1.03
22	A	538	532	4.19
23	A	454	449	8.76
24	A	188	186	0.83
25	A	3503	3465	2.39
26	A	3025	2992	2.06
27	A	3013	2980	38.79
28	A	2981	2948	10.93
29	A	2958	2926	21.67
30	A	1416	1400	8.09
31	A	1406	1390	1.24
32	A	1340	1325	0.19
33	A	1275	1261	1.17
34	A	1244	1231	0.07
35	A	1228	1214	1.32
36	A	1179	1166	0.74
37	A	1149	1137	0.05
38	A	1022	1011	0.89
39	A	950	940	2.24
40	A	934	924	2.04
41	A	801	793	0.00
42	A	619	612	0.02
43	A	355	351	9.82
44	A	216	214	25.07
45	A	42	41	0.08

Unscaled Zero Point Vibrational Energy (zpe) 33612.7 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 33246.4 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/cc-pVTZ

A	B	C
0.21740	0.10240	0.07668

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.181	2.115	0.000
C2	0.457	0.703	0.000
H3	1.545	0.457	0.000
H4	0.585	2.569	0.821
H5	0.585	2.569	-0.821
C6	-0.180	-1.474	0.769
C7	-0.180	-1.474	-0.769
C8	-0.180	-0.007	-1.172
C9	-0.180	-0.007	1.172
H10	-1.040	-2.013	-1.190
H11	-1.040	-2.013	1.190
H12	0.718	-1.980	1.152
H13	0.718	-1.980	-1.152
H14	-1.208	0.386	-1.260
H15	-1.208	0.386	1.260
H16	0.329	0.184	-2.129
H17	0.329	0.184	2.129

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4393	2.1479	1.0219	1.0219	3.6879	3.6879	2.4513	2.4513	4.4661	4.4661	4.2882	4.2882	2.5500	2.5500	2.8779	2.8779
C2	1.4393		1.1155	2.0432	2.0432	2.3946	2.3946	1.5114	1.5114	3.3215	3.3215	2.9314	2.9314	2.1116	2.1116	2.1947	2.1947
H3	2.1479	1.1155		2.4615	2.4615	2.7010	2.7010	2.1369	2.1369	3.7681	3.7681	2.8196	2.8196	3.0283	3.0283	2.4670	2.4670
H4	1.0219	2.0432	2.4615		1.6420	4.1150	4.4113	3.3463	2.7109	5.2614	4.8759	4.5635	4.9607	3.5085	2.8588	3.8021	2.7322
H5	1.0219	2.0432	2.4615	1.6420		4.4113	4.1150	2.7109	3.3463	4.8759	5.2614	4.9607	4.5635	2.8588	3.5085	2.7322	3.8021
C6	3.6879	2.3946	2.7010	4.1150	4.4113		1.5384	2.4325	1.5204	2.2064	1.0985	1.1001	2.1806	2.9377	2.1805	3.3771	2.2034
C7	3.6879	2.3946	2.7010	4.4113	4.1150	1.5384		1.5204	2.4325	1.0985	2.2064	2.1806	1.1001	2.1805	2.9377	2.2034	3.3771
C8	2.4513	1.5114	2.1369	3.3463	2.7109	2.4325	1.5204		2.3438	2.1820	3.2155	3.1780	2.1677	1.1037	2.6688	1.1005	3.3451
C9	2.4513	1.5114	2.1369	2.7109	3.3463	1.5204	2.4325	2.3438		3.2155	2.1820	2.1677	3.1780	2.6688	1.1037	3.3451	1.1005
H10	4.4661	3.3215	3.7681	5.2614	4.8759	2.2064	1.0985	2.1820	3.2155		2.3799	2.9284	1.7585	2.4061	3.4329	2.7534	4.2087
H11	4.4661	3.3215	3.7681	4.8759	5.2614	1.0985	2.2064	3.2155	2.1820	2.3799		1.7585	2.9284	3.4329	2.4061	4.2087	2.7534
H12	4.2882	2.9314	2.8196	4.5635	4.9607	1.1001	2.1806	3.1780	2.1677	2.9284	1.7585		2.3041	3.8890	3.0528	3.9496	2.4062
H13	4.2882	2.9314	2.8196	4.9607	4.5635	2.1806	1.1001	2.1677	3.1780	1.7585	2.9284	2.3041		3.0528	3.8890	2.4062	3.9496
H14	2.5500	2.1116	3.0283	3.5085	2.8588	2.9377	2.1805	1.1037	2.6688	2.4061	3.4329	3.8890	3.0528		2.5192	1.7766	3.7258
H15	2.5500	2.1116	3.0283	2.8588	3.5085	2.1805	2.9377	2.6688	1.1037	3.4329	2.4061	3.0528	3.8890	2.5192		3.7258	1.7766
H16	2.8779	2.1947	2.4670	3.8021	2.7322	3.3771	2.2034	1.1005	3.3451	2.7534	4.2087	3.9496	2.4062	1.7766	3.7258		4.2574
H17	2.8779	2.1947	2.4670	2.7322	3.8021	2.2034	3.3771	3.3451	1.1005	4.2087	2.7534	2.4062	3.9496	3.7258	1.7766	4.2574

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.835	N1	C2	C8	112.329
N1	C2	C9	112.329	C2	N1	H4	111.095
C2	N1	H5	111.095	C2	C8	C7	104.344
C2	C8	H14	106.662	C2	C8	H16	113.407
C2	C9	C6	104.344	C2	C9	H15	106.662
C2	C9	H17	113.407	H3	C2	C8	107.930
H3	C2	C9	107.930	H4	N1	H5	106.917
C6	C7	C8	105.359	C6	C7	H10	112.519
C6	C7	H13	110.366	C6	C9	H15	111.408
C6	C9	H17	113.462	C7	C6	C9	105.359
C7	C6	H11	112.519	C7	C6	H12	110.366
C7	C8	H14	111.408	C7	C8	H16	113.462
C8	C2	C9	101.680	C8	C7	H10	111.846
C8	C7	H13	110.608	C9	C6	H11	111.846
C9	C6	H12	110.608	H10	C7	H13	106.223
H11	C6	H12	106.223	H14	C8	H16	107.411
H15	C9	H17	107.411

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.297
2	C	-0.041
3	H	0.082
4	H	0.135
5	H	0.135
6	C	-0.233
7	C	-0.233
8	C	-0.201
9	C	-0.201
10	H	0.111
11	H	0.111
12	H	0.109
13	H	0.109
14	H	0.099
15	H	0.099
16	H	0.107
17	H	0.107

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

	x	y	z	Total
	1.173	0.135	0.000	1.180
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.333	3.427	0.000
y	3.427	-38.706	0.000
z	0.000	0.000	-38.513

Traceless
	x	y	z
x	-0.724	3.427	0.000
y	3.427	0.217	0.000
z	0.000	0.000	0.507

Polar
3z²-r²	1.014
x²-y²	-0.627
xy	3.427
xz	0.000
yz	0.000

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

	x	y	z
x	9.032	0.302	0.000
y	0.302	11.076	0.000
z	0.000	0.000	10.213

<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/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)