CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-251.052736
Energy at 298.15K	-251.066408
HF Energy	-250.184275
Nuclear repulsion energy	254.440986

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3514	3299	1.11
2	A	3174	2979	73.66
3	A	3153	2959	9.72
4	A	3123	2931	28.88
5	A	3107	2916	28.61
6	A	2997	2813	59.86
7	A	1732	1626	34.15
8	A	1588	1491	1.86
9	A	1564	1468	4.67
10	A	1470	1380	20.15
11	A	1382	1297	0.30
12	A	1357	1273	0.07
13	A	1290	1210	2.11
14	A	1245	1169	3.85
15	A	1163	1092	7.51
16	A	1094	1027	0.13
17	A	1028	965	26.37
18	A	955	897	82.86
19	A	926	870	15.06
20	A	906	850	19.79
21	A	787	739	1.18
22	A	554	520	2.62
23	A	478	449	11.08
24	A	189	177	1.42
25	A	3599	3378	0.03
26	A	3158	2964	6.83
27	A	3144	2951	26.90
28	A	3111	2920	32.45
29	A	3103	2913	21.76
30	A	1561	1465	2.54
31	A	1549	1454	0.36
32	A	1454	1365	1.77
33	A	1381	1296	0.33
34	A	1339	1257	0.21
35	A	1319	1238	1.21
36	A	1267	1189	0.07
37	A	1239	1163	0.62
38	A	1080	1014	0.04
39	A	1010	948	0.00
40	A	981	921	3.34
41	A	850	798	0.00
42	A	643	604	0.02
43	A	362	339	14.84
44	A	259	243	37.67
45	A	47	44	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35615.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 33429.1 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 MP3/6-31G*

A	B	C
0.21278	0.10014	0.07484

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.156	2.147	0.000
C2	0.457	0.714	0.000
H3	1.542	0.501	0.000
H4	0.589	2.583	0.813
H5	0.589	2.583	-0.813
C6	-0.176	-1.494	0.778
C7	-0.176	-1.494	-0.778
C8	-0.176	-0.008	-1.191
C9	-0.176	-0.008	1.191
H10	-1.036	-2.028	-1.192
H11	-1.036	-2.028	1.192
H12	0.719	-1.997	1.159
H13	0.719	-1.997	-1.159
H14	-1.199	0.371	-1.299
H15	-1.199	0.371	1.299
H16	0.348	0.174	-2.136
H17	0.348	0.174	2.136

Atom - Atom Distances (Å)

	N1	C2	H3	H4	H5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
N1		1.4642	2.1526	1.0189	1.0189	3.7377	3.7377	2.4849	2.4849	4.5023	4.5023	4.3398	4.3398	2.5839	2.5839	2.9140	2.9140
C2	1.4642		1.1061	2.0422	2.0422	2.4251	2.4251	1.5300	1.5300	3.3422	3.3422	2.9602	2.9602	2.1323	2.1323	2.2057	2.2057
H3	2.1526	1.1061		2.4303	2.4303	2.7450	2.7450	2.1516	2.1516	3.8031	3.8031	2.8738	2.8738	3.0360	3.0360	2.4686	2.4686
H4	1.0189	2.0422	2.4303		1.6255	4.1479	4.4425	3.3638	2.7284	5.2840	4.9035	4.5949	4.9881	3.5423	2.8853	3.8151	2.7589
H5	1.0189	2.0422	2.4303	1.6255		4.4425	4.1479	2.7284	3.3638	4.9035	5.2840	4.9881	4.5949	2.8853	3.5423	2.7589	3.8151
C6	3.7377	2.4251	2.7450	4.1479	4.4425		1.5565	2.4662	1.5413	2.2156	1.0941	1.0952	2.1926	2.9728	2.1894	3.3981	2.2132
C7	3.7377	2.4251	2.7450	4.4425	4.1479	1.5565		1.5413	2.4662	1.0941	2.2156	2.1926	1.0952	2.1894	2.9728	2.2132	3.3981
C8	2.4849	1.5300	2.1516	3.3638	2.7284	2.4662	1.5413		2.3814	2.1948	3.2398	3.2056	2.1808	1.0963	2.7182	1.0959	3.3724
C9	2.4849	1.5300	2.1516	2.7284	3.3638	1.5413	2.4662	2.3814		3.2398	2.1948	2.1808	3.2056	2.7182	1.0963	3.3724	1.0959
H10	4.5023	3.3422	3.8031	5.2840	4.9035	2.2156	1.0941	2.1948	3.2398		2.3846	2.9345	1.7561	2.4064	3.4621	2.7667	4.2238
H11	4.5023	3.3422	3.8031	4.9035	5.2840	1.0941	2.2156	3.2398	2.1948	2.3846		1.7561	2.9345	3.4621	2.4064	4.2238	2.7667
H12	4.3398	2.9602	2.8738	4.5949	4.9881	1.0952	2.1926	3.2056	2.1808	2.9345	1.7561		2.3180	3.9149	3.0503	3.9631	2.4093
H13	4.3398	2.9602	2.8738	4.9881	4.5949	2.1926	1.0952	2.1808	3.2056	1.7561	2.9345	2.3180		3.0503	3.9149	2.4093	3.9631
H14	2.5839	2.1323	3.0360	3.5423	2.8853	2.9728	2.1894	1.0963	2.7182	2.4064	3.4621	3.9149	3.0503		2.5979	1.7697	3.7721
H15	2.5839	2.1323	3.0360	2.8853	3.5423	2.1894	2.9728	2.7182	1.0963	3.4621	2.4064	3.0503	3.9149	2.5979		3.7721	1.7697
H16	2.9140	2.2057	2.4686	3.8151	2.7589	3.3981	2.2132	1.0959	3.3724	2.7667	4.2238	3.9631	2.4093	1.7697	3.7721		4.2715
H17	2.9140	2.2057	2.4686	2.7589	3.8151	2.2132	3.3981	3.3724	1.0959	4.2238	2.7667	2.4093	3.9631	3.7721	1.7697	4.2715

picture of Cyclopentanamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H3	113.015	N1	C2	C8	112.156
N1	C2	C9	112.156	C2	N1	H4	109.341
C2	N1	H5	109.341	C2	C8	C7	104.297
C2	C8	H14	107.415	C2	C8	H16	113.237
C2	C9	C6	104.297	C2	C9	H15	107.415
C2	C9	H17	113.237	H3	C2	C8	108.342
H3	C2	C9	108.342	H4	N1	H5	105.812
C6	C7	C8	105.522	C6	C7	H10	112.237
C6	C7	H13	110.343	C6	C9	H15	111.094
C6	C9	H17	113.035	C7	C6	C9	105.522
C7	C6	H11	112.237	C7	C6	H12	110.343
C7	C8	H14	111.094	C7	C8	H16	113.035
C8	C2	C9	102.201	C8	C7	H10	111.659
C8	C7	H13	110.473	C9	C6	H11	111.659
C9	C6	H12	110.473	H10	C7	H13	106.670
H11	C6	H12	106.670	H14	C8	H16	107.660
H15	C9	H17	107.660

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₁N (Cyclopentanamine)