CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-251.550519
Energy at 298.15K	-251.563862
HF Energy	-251.550519
Nuclear repulsion energy	253.089567

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3305	6.35
2	A'	3054	3004	74.40
3	A'	3031	2981	13.25
4	A'	3003	2953	39.05
5	A'	2985	2936	29.44
6	A'	2843	2796	76.79
7	A'	1647	1620	23.37
8	A'	1500	1476	1.68
9	A'	1478	1453	3.85
10	A'	1376	1354	19.39
11	A'	1304	1282	1.17
12	A'	1280	1259	0.45
13	A'	1216	1196	1.57
14	A'	1172	1153	2.52
15	A'	1100	1082	6.09
16	A'	1039	1022	0.02
17	A'	971	955	18.90
18	A'	898	883	53.67
19	A'	879	864	31.68
20	A'	860	846	30.64
21	A'	747	734	1.71
22	A'	526	518	2.76
23	A'	450	443	10.13
24	A'	177	174	1.11
25	A"	3448	3391	1.15
26	A"	3037	2987	6.78
27	A"	3023	2973	40.62
28	A"	2991	2941	21.08
29	A"	2981	2931	32.62
30	A"	1474	1449	1.69
31	A"	1464	1440	0.24
32	A"	1366	1343	2.43
33	A"	1301	1279	0.15
34	A"	1267	1246	0.23
35	A"	1256	1235	1.71
36	A"	1199	1180	0.05
37	A"	1170	1150	0.44
38	A"	1022	1005	0.05
39	A"	959	943	0.00
40	A"	936	920	3.12
41	A"	804	790	0.01
42	A"	615	604	0.07
43	A"	348	343	13.86
44	A"	245	241	32.96
45	A"	32	31	0.08

Unscaled Zero Point Vibrational Energy (zpe) 33915.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33356.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.21062	0.09916	0.07414

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.151	2.157	0.000
C2	0.457	0.723	0.000
H3	1.552	0.503	0.000
H4	0.571	2.604	0.821
H5	0.571	2.604	-0.821
C6	-0.174	-1.502	0.782
C7	-0.174	-1.502	-0.782
C8	-0.174	-0.010	-1.197
C9	-0.174	-0.010	1.197
H10	-1.042	-2.038	-1.200
H11	-1.042	-2.038	1.200
H12	0.726	-2.012	1.166
H13	0.726	-2.012	-1.166
H14	-1.205	0.370	-1.314
H15	-1.205	0.370	1.314
H16	0.359	0.173	-2.147
H17	0.359	0.173	2.147

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4658	2.1671	1.0248	1.0248	3.7552	3.7552	2.4962	2.4962	4.5229	4.5229	4.3668	4.3668	2.5994	2.5994	2.9308	2.9308
C2	1.4658		1.1165	2.0555	2.0555	2.4413	2.4413	1.5388	1.5388	3.3630	3.3630	2.9855	2.9855	2.1480	2.1480	2.2187	2.2187
H3	2.1671	1.1165		2.4599	2.4599	2.7584	2.7584	2.1617	2.1617	3.8239	3.8239	2.8926	2.8926	3.0567	3.0567	2.4785	2.4785
H4	1.0248	2.0555	2.4599		1.6418	4.1731	4.4702	3.3850	2.7437	5.3134	4.9288	4.6319	5.0281	3.5639	2.8960	3.8428	2.7779
H5	1.0248	2.0555	2.4599	1.6418		4.4702	4.1731	2.7437	3.3850	4.9288	5.3134	5.0281	4.6319	2.8960	3.5639	2.7779	3.8428
C6	3.7552	2.4413	2.7584	4.1731	4.4702		1.5641	2.4784	1.5487	2.2288	1.1023	1.1034	2.2054	2.9933	2.2022	3.4156	2.2248
C7	3.7552	2.4413	2.7584	4.4702	4.1731	1.5641		1.5487	2.4784	1.1023	2.2288	2.2054	1.1034	2.2022	2.9933	2.2248	3.4156
C8	2.4962	1.5388	2.1617	3.3850	2.7437	2.4784	1.5487		2.3938	2.2062	3.2574	3.2252	2.1956	1.1050	2.7408	1.1042	3.3909
C9	2.4962	1.5388	2.1617	2.7437	3.3850	1.5487	2.4784	2.3938		3.2574	2.2062	2.1956	3.2252	2.7408	1.1050	3.3909	1.1042
H10	4.5229	3.3630	3.8239	5.3134	4.9288	2.2288	1.1023	2.2062	3.2574		2.3992	2.9530	1.7682	2.4163	3.4848	2.7829	4.2482
H11	4.5229	3.3630	3.8239	4.9288	5.3134	1.1023	2.2288	3.2574	2.2062	2.3992		1.7682	2.9530	3.4848	2.4163	4.2482	2.7829
H12	4.3668	2.9855	2.8926	4.6319	5.0281	1.1034	2.2054	3.2252	2.1956	2.9530	1.7682		2.3314	3.9436	3.0701	3.9852	2.4230
H13	4.3668	2.9855	2.8926	5.0281	4.6319	2.2054	1.1034	2.1956	3.2252	1.7682	2.9530	2.3314		3.0701	3.9436	2.4230	3.9852
H14	2.5994	2.1480	3.0567	3.5639	2.8960	2.9933	2.2022	1.1050	2.7408	2.4163	3.4848	3.9436	3.0701		2.6280	1.7825	3.8029
H15	2.5994	2.1480	3.0567	2.8960	3.5639	2.2022	2.9933	2.7408	1.1050	3.4848	2.4163	3.0701	3.9436	2.6280		3.8029	1.7825
H16	2.9308	2.2187	2.4785	3.8428	2.7779	3.4156	2.2248	1.1042	3.3909	2.7829	4.2482	3.9852	2.4230	1.7825	3.8029		4.2941
H17	2.9308	2.2187	2.4785	2.7779	3.8428	2.2248	3.4156	3.3909	1.1042	4.2482	2.7829	2.4230	3.9852	3.8029	1.7825	4.2941

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.426	N1	C2	C8	112.339
N1	C2	C9	112.339	C2	N1	H4	109.972
C2	N1	H5	109.972	C2	C8	C7	104.507
C2	C8	H14	107.541	C2	C8	H16	113.143
C2	C9	C6	104.507	C2	C9	H15	107.541
C2	C9	H17	113.143	H3	C2	C8	107.948
H3	C2	C9	107.948	H4	N1	H5	106.458
C6	C7	C8	105.538	C6	C7	H10	112.260
C6	C7	H13	110.345	C6	C9	H15	111.066
C6	C9	H17	112.920	C7	C6	C9	105.538
C7	C6	H11	112.260	C7	C6	H12	110.345
C7	C8	H14	111.066	C7	C8	H16	112.920
C8	C2	C9	102.126	C8	C7	H10	111.548
C8	C7	H13	110.642	C9	C6	H11	111.548
C9	C6	H12	110.642	H10	C7	H13	106.578
H11	C6	H12	106.578	H14	C8	H16	107.577
H15	C9	H17	107.577

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.701
2	C	-0.010
3	H	0.115
4	H	0.294
5	H	0.294
6	C	-0.301
7	C	-0.301
8	C	-0.295
9	C	-0.295
10	H	0.151
11	H	0.151
12	H	0.149
13	H	0.149
14	H	0.160
15	H	0.160
16	H	0.139
17	H	0.139

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

	x	y	z	Total
	1.321	0.025	0.000	1.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.464	3.881	0.001
y	3.881	-38.097	-0.001
z	0.001	-0.001	-37.740

Traceless
	x	y	z
x	-0.546	3.881	0.001
y	3.881	0.005	-0.001
z	0.001	-0.001	0.541

Polar
3z²-r²	1.082
x²-y²	-0.367
xy	3.881
xz	0.001
yz	-0.001

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

	x	y	z
x	7.737	0.312	0.000
y	0.312	9.655	0.000
z	0.000	0.000	8.888

<r²> (average value of r²) Å²

<r²>	172.695
(<r²>)^1/2	13.141

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

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

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)