CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-251.771533
Energy at 298.15K
HF Energy	-251.771533
Nuclear repulsion energy	254.807437

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3315	0.98
2	A	3154	2986	63.16
3	A	3132	2966	11.34
4	A	3099	2935	32.82
5	A	3084	2921	26.13
6	A	2978	2820	64.13
7	A	1693	1603	32.73
8	A	1553	1471	1.92
9	A	1529	1448	4.20
10	A	1437	1361	22.28
11	A	1351	1279	0.62
12	A	1327	1257	0.30
13	A	1261	1194	1.82
14	A	1218	1153	3.90
15	A	1150	1089	9.45
16	A	1073	1016	0.12
17	A	1002	949	18.96
18	A	928	879	50.61
19	A	908	860	18.61
20	A	887	840	56.59
21	A	763	722	1.09
22	A	545	516	2.83
23	A	478	452	10.53
24	A	191	181	1.20
25	A	3586	3396	0.05
26	A	3138	2972	5.12
27	A	3125	2959	30.33
28	A	3089	2925	22.02
29	A	3081	2918	28.71
30	A	1524	1443	2.06
31	A	1511	1431	0.04
32	A	1417	1342	2.31
33	A	1350	1278	0.18
34	A	1313	1243	0.16
35	A	1293	1224	1.53
36	A	1237	1172	0.05
37	A	1213	1148	0.61
38	A	1057	1001	0.10
39	A	990	938	0.01
40	A	966	914	2.96
41	A	831	787	0.00
42	A	631	598	0.02
43	A	356	337	12.76
44	A	235	222	36.26
45	A	27i	26i	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35075.9 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 33216.9 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 M06-2X/6-31G*

A	B	C
0.21340	0.10047	0.07514

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.454	2.110	0.000
C2	0.500	0.649	0.000
H3	1.528	0.266	0.000
H4	0.961	2.448	0.811
H5	0.961	2.448	-0.811
C6	-0.272	-1.461	0.784
C7	-0.272	-1.461	-0.784
C8	-0.272	0.022	-1.161
C9	-0.272	0.022	1.161
H10	-1.086	-2.015	-1.256
H11	-1.086	-2.015	1.256
H12	0.678	-1.897	1.098
H13	0.678	-1.897	-1.098
H14	-1.286	0.421	-1.105
H15	-1.286	0.421	1.105
H16	0.138	0.213	-2.156
H17	0.138	0.213	2.156

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4617	2.1339	1.0149	1.0149	3.7269	3.7269	2.4960	2.4960	4.5785	4.5785	4.1606	4.1606	2.6641	2.6641	2.8889	2.8889
C2	1.4617		1.0965	2.0267	2.0267	2.3793	2.3793	1.5284	1.5284	3.3452	3.3452	2.7782	2.7782	2.1128	2.1128	2.2292	2.2292
H3	2.1339	1.0965		2.3960	2.3960	2.6144	2.6144	2.1553	2.1553	3.6897	3.6897	2.5703	2.5703	3.0269	3.0269	2.5658	2.5658
H4	1.0149	2.0267	2.3960		1.6229	4.0987	4.3980	3.3603	2.7428	5.3275	4.9301	4.3635	4.7544	3.5816	3.0397	3.8050	2.7350
H5	1.0149	2.0267	2.3960	1.6229		4.3980	4.0987	2.7428	3.3603	4.9301	5.3275	4.7544	4.3635	3.0397	3.5816	2.7350	3.8050
C6	3.7269	2.3793	2.6144	4.0987	4.3980		1.5670	2.4458	1.5309	2.2649	1.0924	1.0914	2.1524	2.8531	2.1623	3.4073	2.2029
C7	3.7269	2.3793	2.6144	4.3980	4.0987	1.5670		1.5309	2.4458	1.0924	2.2649	2.1524	1.0914	2.1623	2.8531	2.2029	3.4073
C8	2.4960	1.5284	2.1553	3.3603	2.7428	2.4458	1.5309		2.3219	2.1965	3.2646	3.1130	2.1426	1.0910	2.5147	1.0925	3.3474
C9	2.4960	1.5284	2.1553	2.7428	3.3603	1.5309	2.4458	2.3219		3.2646	2.1965	2.1426	3.1130	2.5147	1.0910	3.3474	1.0925
H10	4.5785	3.3452	3.6897	5.3275	4.9301	2.2649	1.0924	2.1965	3.2646		2.5120	2.9441	1.7750	2.4494	3.3990	2.6965	4.2547
H11	4.5785	3.3452	3.6897	4.9301	5.3275	1.0924	2.2649	3.2646	2.1965	2.5120		1.7750	2.9441	3.3990	2.4494	4.2547	2.6965
H12	4.1606	2.7782	2.5703	4.3635	4.7544	1.0914	2.1524	3.1130	2.1426	2.9441	1.7750		2.1963	3.7533	3.0383	3.9156	2.4212
H13	4.1606	2.7782	2.5703	4.7544	4.3635	2.1524	1.0914	2.1426	3.1130	1.7750	2.9441	2.1963		3.0383	3.7533	2.4212	3.9156
H14	2.6641	2.1128	3.0269	3.5816	3.0397	2.8531	2.1623	1.0910	2.5147	2.4494	3.3990	3.7533	3.0383		2.2109	1.7812	3.5645
H15	2.6641	2.1128	3.0269	3.0397	3.5816	2.1623	2.8531	2.5147	1.0910	3.3990	2.4494	3.0383	3.7533	2.2109		3.5645	1.7812
H16	2.8889	2.2292	2.5658	3.8050	2.7350	3.4073	2.2029	1.0925	3.3474	2.6965	4.2547	3.9156	2.4212	1.7812	3.5645		4.3118
H17	2.8889	2.2292	2.5658	2.7350	3.8050	2.2029	3.4073	3.3474	1.0925	4.2547	2.6965	2.4212	3.9156	3.5645	1.7812	4.3118

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.266	N1	C2	C8	113.160
N1	C2	C9	113.160	C2	N1	H4	108.482
C2	N1	H5	108.482	C2	C8	C7	102.108
C2	C8	H14	106.326	C2	C8	H16	115.541
C2	C9	C6	102.108	C2	C9	H15	106.326
C2	C9	H17	115.541	H3	C2	C8	109.290
H3	C2	C9	109.290	H4	N1	H5	106.171
C6	C7	C8	104.273	C6	C7	H10	115.627
C6	C7	H13	106.754	C6	C9	H15	109.981
C6	C9	H17	113.160	C7	C6	C9	104.273
C7	C6	H11	115.627	C7	C6	H12	106.754
C7	C8	H14	109.981	C7	C8	H16	113.160
C8	C2	C9	98.857	C8	C7	H10	112.643
C8	C7	H13	108.427	C9	C6	H11	112.643
C9	C6	H12	108.427	H10	C7	H13	108.743
H11	C6	H12	108.743	H14	C8	H16	109.320
H15	C9	H17	109.320

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.757
2	C	-0.001
3	H	0.120
4	H	0.311
5	H	0.311
6	C	-0.316
7	C	-0.316
8	C	-0.303
9	C	-0.303
10	H	0.160
11	H	0.160
12	H	0.155
13	H	0.155
14	H	0.164
15	H	0.164
16	H	0.148
17	H	0.148

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

	x	y	z	Total
	1.338	-0.026	0.000	1.338
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.552	3.922	0.000
y	3.922	-38.425	0.000
z	0.000	0.000	-37.825

Traceless
	x	y	z
x	-0.427	3.922	0.000
y	3.922	-0.236	0.000
z	0.000	0.000	0.663

Polar
3z²-r²	1.327
x²-y²	-0.128
xy	3.922
xz	0.000
yz	0.000

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

	x	y	z
x	7.526	0.264	0.000
y	0.264	9.207	0.000
z	0.000	0.000	8.580

<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: M06-2X/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: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)