CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-251.883055
Energy at 298.15K	-251.896597
Nuclear repulsion energy	254.729442

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3378	1.03
2	A	3140	3009	80.13
3	A	3116	2986	11.14
4	A	3087	2958	42.25
5	A	3066	2938	34.10
6	A	2954	2831	63.27
7	A	1645	1577	29.81
8	A	1515	1452	3.40
9	A	1489	1427	4.82
10	A	1402	1344	26.66
11	A	1330	1274	0.22
12	A	1304	1249	0.65
13	A	1242	1190	1.78
14	A	1199	1149	1.83
15	A	1137	1090	12.10
16	A	1073	1028	0.18
17	A	989	948	6.33
18	A	918	880	4.80
19	A	899	862	5.87
20	A	848	813	100.69
21	A	765	733	0.46
22	A	544	521	3.18
23	A	463	443	8.70
24	A	183	175	1.06
25	A	3609	3458	0.99
26	A	3122	2992	8.62
27	A	3107	2978	35.71
28	A	3073	2945	32.47
29	A	3062	2935	30.44
30	A	1487	1425	4.41
31	A	1474	1412	0.24
32	A	1389	1331	0.79
33	A	1327	1272	0.30
34	A	1290	1236	0.02
35	A	1275	1222	0.68
36	A	1223	1172	0.32
37	A	1198	1148	0.32
38	A	1050	1006	0.16
39	A	979	939	0.09
40	A	961	921	3.25
41	A	821	787	0.01
42	A	637	611	0.01
43	A	356	341	8.61
44	A	229	219	28.14
45	A	44	42	0.12

Unscaled Zero Point Vibrational Energy (zpe) 34771.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33321.4 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.21327	0.10044	0.07500

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.144	2.143	0.000
C2	0.450	0.718	0.000
H3	1.540	0.517	0.000
H4	0.553	2.595	0.812
H5	0.553	2.595	-0.812
C6	-0.170	-1.491	0.776
C7	-0.170	-1.491	-0.776
C8	-0.170	-0.012	-1.190
C9	-0.170	-0.012	1.190
H10	-1.033	-2.025	-1.190
H11	-1.033	-2.025	1.190
H12	0.724	-2.000	1.158
H13	0.724	-2.000	-1.158
H14	-1.195	0.364	-1.315
H15	-1.195	0.364	1.315
H16	0.365	0.170	-2.131
H17	0.365	0.170	2.131

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4578	2.1436	1.0156	1.0156	3.7297	3.7297	2.4815	2.4815	4.4922	4.4922	4.3406	4.3406	2.5862	2.5862	2.9129	2.9129
C2	1.4578		1.1083	2.0483	2.0483	2.4224	2.4224	1.5276	1.5276	3.3381	3.3381	2.9668	2.9668	2.1359	2.1359	2.2023	2.2023
H3	2.1436	1.1083		2.4407	2.4407	2.7494	2.7494	2.1495	2.1495	3.8080	3.8080	2.8877	2.8877	3.0390	3.0390	2.4584	2.4584
H4	1.0156	2.0483	2.4407		1.6247	4.1504	4.4438	3.3658	2.7315	5.2799	4.9000	4.6112	5.0027	3.5440	2.8789	3.8188	2.7672
H5	1.0156	2.0483	2.4407	1.6247		4.4438	4.1504	2.7315	3.3658	4.9000	5.2799	5.0027	4.6112	2.8789	3.5440	2.7672	3.8188
C6	3.7297	2.4224	2.7494	4.1504	4.4438		1.5518	2.4608	1.5368	2.2125	1.0962	1.0974	2.1908	2.9772	2.1871	3.3911	2.2101
C7	3.7297	2.4224	2.7494	4.4438	4.1504	1.5518		1.5368	2.4608	1.0962	2.2125	2.1908	1.0974	2.1871	2.9772	2.2101	3.3911
C8	2.4815	1.5276	2.1495	3.3658	2.7315	2.4608	1.5368		2.3804	2.1911	3.2352	3.2044	2.1801	1.0991	2.7325	1.0979	3.3693
C9	2.4815	1.5276	2.1495	2.7315	3.3658	1.5368	2.4608	2.3804		3.2352	2.1911	2.1801	3.2044	2.7325	1.0991	3.3693	1.0979
H10	4.4922	3.3381	3.8080	5.2799	4.9000	2.2125	1.0962	2.1911	3.2352		2.3800	2.9333	1.7579	2.3980	3.4653	2.7681	4.2199
H11	4.4922	3.3381	3.8080	4.9000	5.2799	1.0962	2.2125	3.2352	2.1911	2.3800		1.7579	2.9333	3.4653	2.3980	4.2199	2.7681
H12	4.3406	2.9668	2.8877	4.6112	5.0027	1.0974	2.1908	3.2044	2.1801	2.9333	1.7579		2.3170	3.9226	3.0487	3.9572	2.4047
H13	4.3406	2.9668	2.8877	5.0027	4.6112	2.1908	1.0974	2.1801	3.2044	1.7579	2.9333	2.3170		3.0487	3.9226	2.4047	3.9572
H14	2.5862	2.1359	3.0390	3.5440	2.8789	2.9772	2.1871	1.0991	2.7325	2.3980	3.4653	3.9226	3.0487		2.6292	1.7721	3.7879
H15	2.5862	2.1359	3.0390	2.8789	3.5440	2.1871	2.9772	2.7325	1.0991	3.4653	2.3980	3.0487	3.9226	2.6292		3.7879	1.7721
H16	2.9129	2.2023	2.4584	3.8188	2.7672	3.3911	2.2101	1.0979	3.3693	2.7681	4.2199	3.9572	2.4047	1.7721	3.7879		4.2628
H17	2.9129	2.2023	2.4584	2.7672	3.8188	2.2101	3.3911	3.3693	1.0979	4.2199	2.7681	2.4047	3.9572	3.7879	1.7721	4.2628

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	112.595	N1	C2	C8	112.430
N1	C2	C9	112.430	C2	N1	H4	110.539
C2	N1	H5	110.539	C2	C8	C7	104.468
C2	C8	H14	107.697	C2	C8	H16	113.017
C2	C9	C6	104.468	C2	C9	H15	107.697
C2	C9	H17	113.017	H3	C2	C8	108.216
H3	C2	C9	108.216	H4	N1	H5	106.243
C6	C7	C8	105.639	C6	C7	H10	112.192
C6	C7	H13	110.403	C6	C9	H15	111.063
C6	C9	H17	112.983	C7	C6	C9	105.639
C7	C6	H11	112.192	C7	C6	H12	110.403
C7	C8	H14	111.063	C7	C8	H16	112.983
C8	C2	C9	102.362	C8	C7	H10	111.552
C8	C7	H13	110.604	C9	C6	H11	111.552
C9	C6	H12	110.604	H10	C7	H13	106.521
H11	C6	H12	106.521	H14	C8	H16	107.533
H15	C9	H17	107.533

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.132
2	C	0.213
3	H	-0.364
4	H	-0.041
5	H	-0.041
6	C	0.556
7	C	0.556
8	C	0.648
9	C	0.648
10	H	-0.249
11	H	-0.249
12	H	-0.266
13	H	-0.266
14	H	-0.230
15	H	-0.230
16	H	-0.277
17	H	-0.277

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

	x	y	z	Total
	1.214	-0.099	0.000	1.218
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.109	3.551	0.000
y	3.551	-39.271	0.000
z	0.000	0.000	-38.304

Traceless
	x	y	z
x	-0.321	3.551	0.000
y	3.551	-0.564	0.000
z	0.000	0.000	0.885

Polar
3z²-r²	1.771
x²-y²	0.162
xy	3.551
xz	0.000
yz	0.000

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

	x	y	z
x	9.106	0.218	0.000
y	0.218	11.292	0.000
z	0.000	0.000	10.278

<r²> (average value of r²) Å²

<r²>	171.444
(<r²>)^1/2	13.094

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: mPW1PW91/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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)