CCCBDB calculation results Page

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

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.795862
Energy at 298.15K	-251.809383
Nuclear repulsion energy

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 B1B95/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3530	3381	0.90
2	A	3145	3012	78.57
3	A	3122	2991	10.53
4	A	3092	2962	42.42
5	A	3071	2941	34.39
6	A	2959	2834	63.17
7	A	1641	1572	29.59
8	A	1510	1446	3.38
9	A	1483	1420	4.85
10	A	1398	1340	27.29
11	A	1327	1271	0.35
12	A	1299	1244	0.86
13	A	1239	1186	1.70
14	A	1195	1145	1.73
15	A	1136	1089	12.06
16	A	1074	1029	0.15
17	A	985	943	6.24
18	A	919	880	3.99
19	A	901	863	4.53
20	A	845	810	102.03
21	A	763	730	0.43
22	A	540	517	3.72
23	A	453	434	7.90
24	A	182	175	1.03
25	A	3614	3462	1.09
26	A	3128	2996	10.47
27	A	3113	2982	35.55
28	A	3078	2948	31.10
29	A	3067	2938	29.42
30	A	1482	1420	3.92
31	A	1469	1407	0.30
32	A	1387	1329	0.82
33	A	1325	1269	0.21
34	A	1286	1231	0.00
35	A	1271	1217	0.77
36	A	1219	1168	0.25
37	A	1193	1143	0.28
38	A	1049	1005	0.16
39	A	975	934	0.47
40	A	960	920	2.76
41	A	819	784	0.01
42	A	629	602	0.01
43	A	352	338	9.29
44	A	231	222	26.97
45	A	46	44	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34749.0 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 33286.1 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 B1B95/aug-cc-pVDZ

A	B	C
0.21474	0.10093	0.07549

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.171	2.137	0.000
C2	0.455	0.709	0.000
H3	1.540	0.489	0.000
H4	0.586	2.582	0.811
H5	0.586	2.582	-0.811
C6	-0.178	-1.486	0.774
C7	-0.178	-1.486	-0.774
C8	-0.178	-0.009	-1.184
C9	-0.178	-0.009	1.184
H10	-1.039	-2.019	-1.188
H11	-1.039	-2.019	1.188
H12	0.716	-1.991	1.156
H13	0.716	-1.991	-1.156
H14	-1.202	0.371	-1.292
H15	-1.202	0.371	1.292
H16	0.345	0.174	-2.130
H17	0.345	0.174	2.130

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4554	2.1423	1.0144	1.0144	3.7206	3.7206	2.4755	2.4755	4.4886	4.4886	4.3210	4.3210	2.5832	2.5832	2.9014	2.9014
C2	1.4554		1.1066	2.0454	2.0454	2.4122	2.4122	1.5230	1.5230	3.3302	3.3302	2.9489	2.9489	2.1287	2.1287	2.1986	2.1986
H3	2.1423	1.1066		2.4396	2.4396	2.7293	2.7293	2.1451	2.1451	3.7886	3.7886	2.8576	2.8576	3.0334	3.0334	2.4620	2.4620
H4	1.0144	2.0454	2.4396		1.6227	4.1395	4.4324	3.3588	2.7273	5.2738	4.8947	4.5883	4.9804	3.5373	2.8842	3.8089	2.7562
H5	1.0144	2.0454	2.4396	1.6227		4.4324	4.1395	2.7273	3.3588	4.8947	5.2738	4.9804	4.5883	2.8842	3.5373	2.7562	3.8089
C6	3.7206	2.4122	2.7293	4.1395	4.4324		1.5475	2.4523	1.5326	2.2079	1.0944	1.0956	2.1860	2.9603	2.1826	3.3850	2.2061
C7	3.7206	2.4122	2.7293	4.4324	4.1395	1.5475		1.5326	2.4523	1.0944	2.2079	2.1860	1.0956	2.1826	2.9603	2.2061	3.3850
C8	2.4755	1.5230	2.1451	3.3588	2.7273	2.4523	1.5326		2.3682	2.1868	3.2264	3.1943	2.1743	1.0974	2.7064	1.0961	3.3598
C9	2.4755	1.5230	2.1451	2.7273	3.3588	1.5326	2.4523	2.3682		3.2264	2.1868	2.1743	3.1943	2.7064	1.0974	3.3598	1.0961
H10	4.4886	3.3302	3.7886	5.2738	4.8947	2.2079	1.0944	2.1868	3.2264		2.3762	2.9284	1.7554	2.3978	3.4482	2.7592	4.2112
H11	4.4886	3.3302	3.7886	4.8947	5.2738	1.0944	2.2079	3.2264	2.1868	2.3762		1.7554	2.9284	3.4482	2.3978	4.2112	2.7592
H12	4.3210	2.9489	2.8576	4.5883	4.9804	1.0956	2.1860	3.1943	2.1743	2.9284	1.7554		2.3123	3.9051	3.0453	3.9522	2.4024
H13	4.3210	2.9489	2.8576	4.9804	4.5883	2.1860	1.0956	2.1743	3.1943	1.7554	2.9284	2.3123		3.0453	3.9051	2.4024	3.9522
H14	2.5832	2.1287	3.0334	3.5373	2.8842	2.9603	2.1826	1.0974	2.7064	2.3978	3.4482	3.9051	3.0453		2.5844	1.7704	3.7605
H15	2.5832	2.1287	3.0334	2.8842	3.5373	2.1826	2.9603	2.7064	1.0974	3.4482	2.3978	3.0453	3.9051	2.5844		3.7605	1.7704
H16	2.9014	2.1986	2.4620	3.8089	2.7562	3.3850	2.2061	1.0961	3.3598	2.7592	4.2112	3.9522	2.4024	1.7704	3.7605		4.2592
H17	2.9014	2.1986	2.4620	2.7562	3.8089	2.2061	3.3850	3.3598	1.0961	4.2112	2.7592	2.4024	3.9522	3.7605	1.7704	4.2592

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.767	N1	C2	C8	112.413
N1	C2	C9	112.413	C2	N1	H4	110.547
C2	N1	H5	110.547	C2	C8	C7	104.260
C2	C8	H14	107.543	C2	C8	H16	113.157
C2	C9	C6	104.260	C2	C9	H15	107.543
C2	C9	H17	113.157	H3	C2	C8	108.280
H3	C2	C9	108.280	H4	N1	H5	106.224
C6	C7	C8	105.530	C6	C7	H10	112.246
C6	C7	H13	110.428	C6	C9	H15	111.092
C6	C9	H17	113.067	C7	C6	C9	105.530
C7	C6	H11	112.246	C7	C6	H12	110.428
C7	C8	H14	111.092	C7	C8	H16	113.067
C8	C2	C9	102.059	C8	C7	H10	111.609
C8	C7	H13	110.542	C9	C6	H11	111.609
C9	C6	H12	110.542	H10	C7	H13	106.557
H11	C6	H12	106.557	H14	C8	H16	107.626
H15	C9	H17	107.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.032
2	C	0.230
3	H	-0.473
4	H	-0.075
5	H	-0.075
6	C	0.728
7	C	0.728
8	C	0.837
9	C	0.837
10	H	-0.330
11	H	-0.330
12	H	-0.347
13	H	-0.347
14	H	-0.308
15	H	-0.308
16	H	-0.367
17	H	-0.367

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

	x	y	z	Total
	1.210	-0.113	0.000	1.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.135	0.234	0.000
y	0.234	11.306	0.000
z	0.000	0.000	10.292

<r²> (average value of r²) Å²

<r²>	170.587
(<r²>)^1/2	13.061

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/aug-cc-pVDZ

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: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)