CCCBDB calculation results Page

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

Energy calculated at LSDA/6-311G**

	hartrees
Energy at 0K	-250.594825
Energy at 298.15K	-250.608216
Nuclear repulsion energy	256.421614

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3377	0.25
2	A	3045	3007	42.69
3	A	3021	2984	8.79
4	A	2992	2955	36.31
5	A	2964	2928	23.55
6	A	2816	2781	72.40
7	A	1581	1561	41.57
8	A	1448	1430	6.71
9	A	1423	1406	10.58
10	A	1355	1338	28.41
11	A	1277	1261	0.38
12	A	1251	1236	1.78
13	A	1200	1186	0.40
14	A	1158	1144	3.54
15	A	1126	1113	4.70
16	A	1053	1040	0.01
17	A	958	946	7.66
18	A	904	893	4.31
19	A	890	879	0.50
20	A	802	792	133.13
21	A	736	727	1.46
22	A	539	532	3.71
23	A	456	450	9.98
24	A	189	186	0.88
25	A	3502	3459	1.56
26	A	3027	2990	2.75
27	A	3015	2978	39.73
28	A	2982	2945	11.30
29	A	2960	2924	21.60
30	A	1417	1400	9.66
31	A	1407	1390	1.00
32	A	1342	1325	0.14
33	A	1275	1259	2.02
34	A	1243	1227	0.03
35	A	1228	1213	2.17
36	A	1179	1165	0.66
37	A	1147	1133	0.05
38	A	1023	1010	0.88
39	A	950	939	2.88
40	A	933	921	2.25
41	A	802	792	0.00
42	A	616	608	0.03
43	A	356	351	12.92
44	A	231	228	29.15
45	A	37	37	0.10

Unscaled Zero Point Vibrational Energy (zpe) 33636.6 cm^-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 33222.9 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/6-311G**

A	B	C
0.21670	0.10211	0.07648

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

Geometric Data calculated at LSDA/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.175	2.118	0.000
C2	0.461	0.705	0.000
H3	1.551	0.460	0.000
H4	0.584	2.569	0.822
H5	0.584	2.569	-0.822
C6	-0.179	-1.476	0.771
C7	-0.179	-1.476	-0.771
C8	-0.179	-0.007	-1.173
C9	-0.179	-0.007	1.173
H10	-1.041	-2.016	-1.193
H11	-1.041	-2.016	1.193
H12	0.721	-1.983	1.154
H13	0.721	-1.983	-1.154
H14	-1.208	0.390	-1.255
H15	-1.208	0.390	1.255
H16	0.327	0.186	-2.133
H17	0.327	0.186	2.133

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4412	2.1551	1.0235	1.0235	3.6928	3.6928	2.4531	2.4531	4.4708	4.4708	4.2949	4.2949	2.5444	2.5444	2.8821	2.8821
C2	1.4412		1.1180	2.0411	2.0411	2.4005	2.4005	1.5145	1.5145	3.3288	3.3288	2.9369	2.9369	2.1116	2.1116	2.1995	2.1995
H3	2.1551	1.1180		2.4620	2.4620	2.7088	2.7088	2.1425	2.1425	3.7775	3.7775	2.8262	2.8262	3.0322	3.0322	2.4746	2.4746
H4	1.0235	2.0411	2.4620		1.6445	4.1173	4.4144	3.3471	2.7100	5.2654	4.8787	4.5662	4.9645	3.5040	2.8549	3.8054	2.7323
H5	1.0235	2.0411	2.4620	1.6445		4.4144	4.1173	2.7100	3.3471	4.8787	5.2654	4.9645	4.5662	2.8549	3.5040	2.7323	3.8054
C6	3.6928	2.4005	2.7088	4.1173	4.4144		1.5415	2.4367	1.5233	2.2108	1.1004	1.1020	2.1846	2.9399	2.1850	3.3840	2.2080
C7	3.6928	2.4005	2.7088	4.4144	4.1173	1.5415		1.5233	2.4367	1.1004	2.2108	2.1846	1.1020	2.1850	2.9399	2.2080	3.3840
C8	2.4531	1.5145	2.1425	3.3471	2.7100	2.4367	1.5233		2.3467	2.1857	3.2210	3.1830	2.1714	1.1055	2.6668	1.1023	3.3506
C9	2.4531	1.5145	2.1425	2.7100	3.3471	1.5233	2.4367	2.3467		3.2210	2.1857	2.1714	3.1830	2.6668	1.1055	3.3506	1.1023
H10	4.4708	3.3288	3.7775	5.2654	4.8787	2.2108	1.1004	2.1857	3.2210		2.3854	2.9345	1.7623	2.4123	3.4360	2.7574	4.2166
H11	4.4708	3.3288	3.7775	4.8787	5.2654	1.1004	2.2108	3.2210	2.1857	2.3854		1.7623	2.9345	3.4360	2.4123	4.2166	2.7574
H12	4.2949	2.9369	2.8262	4.5662	4.9645	1.1020	2.1846	3.1830	2.1714	2.9345	1.7623		2.3082	3.8928	3.0595	3.9578	2.4117
H13	4.2949	2.9369	2.8262	4.9645	4.5662	2.1846	1.1020	2.1714	3.1830	1.7623	2.9345	2.3082		3.0595	3.8928	2.4117	3.9578
H14	2.5444	2.1116	3.0322	3.5040	2.8549	2.9399	2.1850	1.1055	2.6668	2.4123	3.4360	3.8928	3.0595		2.5098	1.7805	3.7253
H15	2.5444	2.1116	3.0322	2.8549	3.5040	2.1850	2.9399	2.6668	1.1055	3.4360	2.4123	3.0595	3.8928	2.5098		3.7253	1.7805
H16	2.8821	2.1995	2.4746	3.8054	2.7323	3.3840	2.2080	1.1023	3.3506	2.7574	4.2166	3.9578	2.4117	1.7805	3.7253		4.2662
H17	2.8821	2.1995	2.4746	2.7323	3.8054	2.2080	3.3840	3.3506	1.1023	4.2166	2.7574	2.4117	3.9578	3.7253	1.7805	4.2662

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	114.122	N1	C2	C8	112.160
N1	C2	C9	112.160	C2	N1	H4	110.669
C2	N1	H5	110.669	C2	C8	C7	104.408
C2	C8	H14	106.354	C2	C8	H16	113.450
C2	C9	C6	104.408	C2	C9	H15	106.354
C2	C9	H17	113.450	H3	C2	C8	108.000
H3	C2	C9	108.000	H4	N1	H5	106.906
C6	C7	C8	105.326	C6	C7	H10	112.548
C6	C7	H13	110.358	C6	C9	H15	111.448
C6	C9	H17	113.508	C7	C6	C9	105.326
C7	C6	H11	112.548	C7	C6	H12	110.358
C7	C8	H14	111.448	C7	C8	H16	113.508
C8	C2	C9	101.559	C8	C7	H10	111.823
C8	C7	H13	110.575	C9	C6	H11	111.823
C9	C6	H12	110.575	H10	C7	H13	106.287
H11	C6	H12	106.287	H14	C8	H16	107.500
H15	C9	H17	107.500

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.447
2	C	-0.185
3	H	0.141
4	H	0.211
5	H	0.211
6	C	-0.308
7	C	-0.308
8	C	-0.277
9	C	-0.277
10	H	0.157
11	H	0.157
12	H	0.155
13	H	0.155
14	H	0.158
15	H	0.158
16	H	0.149
17	H	0.149

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

	x	y	z	Total
	1.260	0.180	0.000	1.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.334	3.626	0.000
y	3.626	-38.434	0.000
z	0.000	0.000	-38.462

Traceless
	x	y	z
x	-0.886	3.626	0.000
y	3.626	0.464	0.000
z	0.000	0.000	0.422

Polar
3z²-r²	0.844
x²-y²	-0.900
xy	3.626
xz	0.000
yz	0.000

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

	x	y	z
x	8.596	0.287	0.000
y	0.287	10.458	0.000
z	0.000	0.000	9.746

<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/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)