CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-251.774751
Energy at 298.15K	-251.788252
Nuclear repulsion energy	255.264575

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3489	3353	2.07
2	A	3130	3009	70.86
3	A	3109	2989	9.58
4	A	3077	2958	37.01
5	A	3057	2938	35.43
6	A	2925	2811	73.73
7	A	1640	1577	21.79
8	A	1491	1433	3.13
9	A	1464	1407	3.85
10	A	1400	1346	19.88
11	A	1322	1271	1.48
12	A	1294	1244	0.69
13	A	1234	1186	1.04
14	A	1192	1146	3.05
15	A	1137	1093	9.47
16	A	1072	1031	0.09
17	A	985	947	17.03
18	A	921	885	19.33
19	A	904	869	18.83
20	A	882	848	64.57
21	A	754	724	1.47
22	A	539	518	2.83
23	A	453	436	7.96
24	A	185	177	0.90
25	A	3565	3427	0.00
26	A	3114	2994	11.11
27	A	3101	2980	35.49
28	A	3063	2945	31.71
29	A	3054	2935	23.25
30	A	1461	1405	3.07
31	A	1448	1392	0.05
32	A	1389	1335	1.84
33	A	1323	1271	0.01
34	A	1282	1233	0.15
35	A	1272	1222	1.73
36	A	1220	1172	0.04
37	A	1186	1140	0.11
38	A	1051	1010	0.05
39	A	974	936	0.85
40	A	960	923	2.23
41	A	817	786	0.00
42	A	626	601	0.01
43	A	354	341	12.15
44	A	252	243	26.64
45	A	26	25	0.13

Unscaled Zero Point Vibrational Energy (zpe) 34596.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 33254.5 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/cc-pVDZ

A	B	C
0.21465	0.10087	0.07553

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.166	2.137	0.000
C2	0.459	0.712	0.000
H3	1.547	0.481	0.000
H4	0.611	2.572	0.808
H5	0.611	2.572	-0.808
C6	-0.179	-1.485	0.774
C7	-0.179	-1.485	-0.774
C8	-0.179	-0.009	-1.182
C9	-0.179	-0.009	1.182
H10	-1.040	-2.023	-1.193
H11	-1.040	-2.023	1.193
H12	0.718	-1.992	1.157
H13	0.718	-1.992	-1.157
H14	-1.206	0.377	-1.283
H15	-1.206	0.377	1.283
H16	0.337	0.176	-2.135
H17	0.337	0.176	2.135

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4545	2.1564	1.0202	1.0202	3.7199	3.7199	2.4736	2.4736	4.4923	4.4923	4.3232	4.3232	2.5738	2.5738	2.9040	2.9040
C2	1.4545		1.1123	2.0338	2.0338	2.4157	2.4157	1.5246	1.5246	3.3395	3.3395	2.9527	2.9527	2.1286	2.1286	2.2051	2.2051
H3	2.1564	1.1123		2.4300	2.4300	2.7286	2.7286	2.1489	2.1489	3.7930	3.7930	2.8531	2.8531	3.0393	3.0393	2.4736	2.4736
H4	1.0202	2.0338	2.4300		1.6162	4.1341	4.4263	3.3536	2.7250	5.2771	4.8980	4.5791	4.9706	3.5344	2.8890	3.8054	2.7530
H5	1.0202	2.0338	2.4300	1.6162		4.4263	4.1341	2.7250	3.3536	4.8980	5.2771	4.9706	4.5791	2.8890	3.5344	2.7530	3.8054
C6	3.7199	2.4157	2.7286	4.1341	4.4263		1.5477	2.4508	1.5322	2.2136	1.0982	1.0995	2.1884	2.9585	2.1868	3.3898	2.2093
C7	3.7199	2.4157	2.7286	4.4263	4.1341	1.5477		1.5322	2.4508	1.0982	2.2136	2.1884	1.0995	2.1868	2.9585	2.2093	3.3898
C8	2.4736	1.5246	2.1489	3.3536	2.7250	2.4508	1.5322		2.3640	2.1905	3.2312	3.1953	2.1773	1.1015	2.6978	1.0997	3.3624
C9	2.4736	1.5246	2.1489	2.7250	3.3536	1.5322	2.4508	2.3640		3.2312	2.1905	2.1773	3.1953	2.6978	1.1015	3.3624	1.0997
H10	4.4923	3.3395	3.7930	5.2771	4.8980	2.2136	1.0982	2.1905	3.2312		2.3868	2.9353	1.7590	2.4073	3.4523	2.7602	4.2205
H11	4.4923	3.3395	3.7930	4.8980	5.2771	1.0982	2.2136	3.2312	2.1905	2.3868		1.7590	2.9353	3.4523	2.4073	4.2205	2.7602
H12	4.3232	2.9527	2.8531	4.5791	4.9706	1.0995	2.1884	3.1953	2.1773	2.9353	1.7590		2.3134	3.9073	3.0549	3.9605	2.4094
H13	4.3232	2.9527	2.8531	4.9706	4.5791	2.1884	1.0995	2.1773	3.1953	1.7590	2.9353	2.3134		3.0549	3.9073	2.4094	3.9605
H14	2.5738	2.1286	3.0393	3.5344	2.8890	2.9585	2.1868	1.1015	2.6978	2.4073	3.4523	3.9073	3.0549		2.5654	1.7742	3.7555
H15	2.5738	2.1286	3.0393	2.8890	3.5344	2.1868	2.9585	2.6978	1.1015	3.4523	2.4073	3.0549	3.9073	2.5654		3.7555	1.7742
H16	2.9040	2.2051	2.4736	3.8054	2.7530	3.3898	2.2093	1.0997	3.3624	2.7602	4.2205	3.9605	2.4094	1.7742	3.7555		4.2709
H17	2.9040	2.2051	2.4736	2.7530	3.8054	2.2093	3.3898	3.3624	1.0997	4.2205	2.7602	2.4094	3.9605	3.7555	1.7742	4.2709

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.640	N1	C2	C8	112.245
N1	C2	C9	112.245	C2	N1	H4	109.290
C2	N1	H5	109.290	C2	C8	C7	104.423
C2	C8	H14	107.204	C2	C8	H16	113.344
C2	C9	C6	104.423	C2	C9	H15	107.204
C2	C9	H17	113.344	H3	C2	C8	108.140
H3	C2	C9	108.140	H4	N1	H5	104.766
C6	C7	C8	105.451	C6	C7	H10	112.460
C6	C7	H13	110.378	C6	C9	H15	111.216
C6	C9	H17	113.136	C7	C6	C9	105.451
C7	C6	H11	112.460	C7	C6	H12	110.378
C7	C8	H14	111.216	C7	C8	H16	113.136
C8	C2	C9	101.665	C8	C7	H10	111.711
C8	C7	H13	110.579	C9	C6	H11	111.711
C9	C6	H12	110.579	H10	C7	H13	106.337
H11	C6	H12	106.337	H14	C8	H16	107.414
H15	C9	H17	107.414

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.153
2	C	-0.093
3	H	-0.010
4	H	0.078
5	H	0.078
6	C	-0.034
7	C	-0.034
8	C	0.015
9	C	0.015
10	H	0.018
11	H	0.018
12	H	0.021
13	H	0.021
14	H	0.024
15	H	0.024
16	H	0.006
17	H	0.006

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

	x	y	z	Total
	1.210	0.115	0.000	1.215
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.490	3.489	0.000
y	3.489	-38.161	0.000
z	0.000	0.000	-38.063

Traceless
	x	y	z
x	-0.378	3.489	0.000
y	3.489	0.116	0.000
z	0.000	0.000	0.262

Polar
3z²-r²	0.524
x²-y²	-0.329
xy	3.489
xz	0.000
yz	0.000

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

	x	y	z
x	8.013	0.323	0.000
y	0.323	9.837	0.000
z	0.000	0.000	9.169

<r²> (average value of r²) Å²

<r²>	170.190
(<r²>)^1/2	13.046

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: B1B95/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/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)