CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-251.833323
Energy at 298.15K
HF Energy	-251.833323
Nuclear repulsion energy	253.960684

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3362	4.19
2	A'	3051	3008	97.32
3	A'	3027	2985	17.43
4	A'	3003	2961	47.25
5	A'	2984	2943	38.56
6	A'	2855	2815	74.76
7	A'	1628	1606	21.79
8	A'	1494	1473	2.08
9	A'	1473	1452	3.49
10	A'	1369	1350	19.29
11	A'	1305	1287	0.72
12	A'	1284	1266	0.73
13	A'	1215	1198	1.36
14	A'	1174	1157	1.46
15	A'	1083	1068	10.72
16	A'	1021	1007	0.26
17	A'	969	955	10.91
18	A'	884	871	27.69
19	A'	862	850	24.43
20	A'	845	833	61.88
21	A'	749	738	0.64
22	A'	528	521	3.24
23	A'	458	452	9.19
24	A'	177	174	0.90
25	A"	3490	3441	0.20
26	A"	3033	2990	8.44
27	A"	3018	2976	54.31
28	A"	2990	2948	22.68
29	A"	2980	2938	40.41
30	A"	1468	1448	2.14
31	A"	1460	1439	0.04
32	A"	1362	1343	1.52
33	A"	1304	1285	0.06
34	A"	1276	1258	0.32
35	A"	1259	1241	0.85
36	A"	1201	1184	0.21
37	A"	1175	1158	0.43
38	A"	1014	1000	0.06
39	A"	965	952	0.05
40	A"	926	913	3.03
41	A"	804	793	0.00
42	A"	624	616	0.01
43	A"	347	342	7.71
44	A"	222	219	27.44
45	A"	17i	17i	0.16

Unscaled Zero Point Vibrational Energy (zpe) 33872.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 33398.3 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 B97D3/cc-pVTZ

A	B	C
0.21191	0.09967	0.07443

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.137	2.155	0.000
C2	0.452	0.721	0.000
H3	1.541	0.520	0.000
H4	0.561	2.599	0.811
H5	0.561	2.599	-0.811
C6	-0.169	-1.498	0.780
C7	-0.169	-1.498	-0.780
C8	-0.169	-0.012	-1.195
C9	-0.169	-0.012	1.195
H10	-1.031	-2.031	-1.192
H11	-1.031	-2.031	1.192
H12	0.724	-2.004	1.159
H13	0.724	-2.004	-1.159
H14	-1.193	0.362	-1.319
H15	-1.193	0.362	1.319
H16	0.365	0.170	-2.134
H17	0.365	0.170	2.134

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4681	2.1549	1.0175	1.0175	3.7473	3.7473	2.4933	2.4933	4.5057	4.5057	4.3566	4.3566	2.5927	2.5927	2.9231	2.9231
C2	1.4681		1.1069	2.0485	2.0485	2.4324	2.4324	1.5334	1.5334	3.3452	3.3452	2.9732	2.9732	2.1388	2.1388	2.2053	2.2053
H3	2.1549	1.1069		2.4372	2.4372	2.7572	2.7572	2.1529	2.1529	3.8127	3.8127	2.8941	2.8941	3.0392	3.0392	2.4608	2.4608
H4	1.0175	2.0485	2.4372		1.6227	4.1611	4.4549	3.3726	2.7378	5.2894	4.9100	4.6181	5.0089	3.5521	2.8874	3.8223	2.7723
H5	1.0175	2.0485	2.4372	1.6227		4.4549	4.1611	2.7378	3.3726	4.9100	5.2894	5.0089	4.6181	2.8874	3.5521	2.7723	3.8223
C6	3.7473	2.4324	2.7572	4.1611	4.4549		1.5598	2.4715	1.5428	2.2171	1.0936	1.0948	2.1942	2.9851	2.1901	3.3992	2.2133
C7	3.7473	2.4324	2.7572	4.4549	4.1611	1.5598		1.5428	2.4715	1.0936	2.2171	2.1942	1.0948	2.1901	2.9851	2.2133	3.3992
C8	2.4933	1.5334	2.1529	3.3726	2.7378	2.4715	1.5428		2.3902	2.1948	3.2429	3.2106	2.1833	1.0967	2.7400	1.0953	3.3762
C9	2.4933	1.5334	2.1529	2.7378	3.3726	1.5428	2.4715	2.3902		3.2429	2.1948	2.1833	3.2106	2.7400	1.0967	3.3762	1.0953
H10	4.5057	3.3452	3.8127	5.2894	4.9100	2.2171	1.0936	2.1948	3.2429		2.3846	2.9344	1.7557	2.4013	3.4722	2.7706	4.2251
H11	4.5057	3.3452	3.8127	4.9100	5.2894	1.0936	2.2171	3.2429	2.1948	2.3846		1.7557	2.9344	3.4722	2.4013	4.2251	2.7706
H12	4.3566	2.9732	2.8941	4.6181	5.0089	1.0948	2.1942	3.2106	2.1833	2.9344	1.7557		2.3183	3.9259	3.0491	3.9615	2.4086
H13	4.3566	2.9732	2.8941	5.0089	4.6181	2.1942	1.0948	2.1833	3.2106	1.7557	2.9344	2.3183		3.0491	3.9259	2.4086	3.9615
H14	2.5927	2.1388	3.0392	3.5521	2.8874	2.9851	2.1901	1.0967	2.7400	2.4013	3.4722	3.9259	3.0491		2.6378	1.7689	3.7927
H15	2.5927	2.1388	3.0392	2.8874	3.5521	2.1901	2.9851	2.7400	1.0967	3.4722	2.4013	3.0491	3.9259	2.6378		3.7927	1.7689
H16	2.9231	2.2053	2.4608	3.8223	2.7723	3.3992	2.2133	1.0953	3.3762	2.7706	4.2251	3.9615	2.4086	1.7689	3.7927		4.2671
H17	2.9231	2.2053	2.4608	2.7723	3.8223	2.2133	3.3992	3.3762	1.0953	4.2251	2.7706	2.4086	3.9615	3.7927	1.7689	4.2671

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.792	N1	C2	C8	112.534
N1	C2	C9	112.534	C2	N1	H4	109.858
C2	N1	H5	109.858	C2	C8	C7	104.546
C2	C8	H14	107.496	C2	C8	H16	113.206
C2	C9	C6	104.546	C2	C9	H15	107.496
C2	C9	H17	113.206	H3	C2	C8	108.003
H3	C2	C9	108.003	H4	N1	H5	105.581
C6	C7	C8	105.604	C6	C7	H10	112.276
C6	C7	H13	110.266	C6	C9	H15	110.944
C6	C9	H17	113.049	C7	C6	C9	105.604
C7	C6	H11	112.276	C7	C6	H12	110.266
C7	C8	H14	110.944	C7	C8	H16	113.049
C8	C2	C9	102.339	C8	C7	H10	111.711
C8	C7	H13	110.475	C9	C6	H11	111.711
C9	C6	H12	110.475	H10	C7	H13	106.572
H11	C6	H12	106.572	H14	C8	H16	107.505
H15	C9	H17	107.505

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.295
2	C	0.051
3	H	0.033
4	H	0.114
5	H	0.114
6	C	-0.146
7	C	-0.146
8	C	-0.107
9	C	-0.107
10	H	0.068
11	H	0.068
12	H	0.064
13	H	0.064
14	H	0.052
15	H	0.052
16	H	0.060
17	H	0.060

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

	x	y	z	Total
	1.184	0.027	0.000	1.185
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.090	3.422	0.000
y	3.422	-39.020	0.000
z	0.000	0.000	-38.493

Traceless
	x	y	z
x	-0.333	3.422	0.000
y	3.422	-0.229	0.000
z	0.000	0.000	0.562

Polar
3z²-r²	1.124
x²-y²	-0.070
xy	3.422
xz	0.000
yz	0.000

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

	x	y	z
x	8.839	0.332	0.000
y	0.332	11.063	0.000
z	0.000	0.000	10.149

<r²> (average value of r²) Å²

<r²>	172.389
(<r²>)^1/2	13.130

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)