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	hartrees
Energy at 0K	-212.651940
Energy at 298.15K	-212.663011
HF Energy	-212.651940
Nuclear repulsion energy	187.336860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3343	3.10
2	A'	3119	3020	55.74
3	A'	3086	2988	25.91
4	A'	3061	2964	43.54
5	A'	3043	2947	21.52
6	A'	2959	2865	99.08
7	A'	1656	1603	17.54
8	A'	1505	1457	3.15
9	A'	1482	1435	2.11
10	A'	1375	1332	22.86
11	A'	1288	1247	4.90
12	A'	1240	1201	0.52
13	A'	1151	1115	8.31
14	A'	1080	1045	7.99
15	A'	962	932	8.90
16	A'	888	860	12.36
17	A'	859	832	65.69
18	A'	821	795	42.48
19	A'	655	634	1.15
20	A'	386	374	4.50
21	A'	158	153	1.19
22	A"	3530	3418	0.07
23	A"	3091	2993	11.71
24	A"	3039	2943	87.17
25	A"	1473	1426	1.66
26	A"	1341	1298	0.07
27	A"	1275	1235	0.19
28	A"	1262	1222	0.21
29	A"	1223	1184	0.70
30	A"	1165	1128	0.61
31	A"	1025	992	0.15
32	A"	938	908	0.47
33	A"	915	886	1.47
34	A"	760	736	0.42
35	A"	379	367	9.89
36	A"	268	259	24.75

Atom	x (Å)	y (Å)	z (Å)
N1	-1.437	0.859	0.000
H2	-1.765	1.366	0.816
H3	-1.765	1.366	-0.816
C4	0.512	-0.219	-1.078
H5	-0.138	-0.352	-1.944
H6	1.521	0.021	-1.421
C7	0.512	-0.219	1.078
H8	-0.138	-0.352	1.944
H9	1.521	0.021	1.421
C10	0.024	0.781	0.000
H11	0.521	1.760	0.000
C12	0.512	-1.331	0.000
H13	1.351	-2.028	0.000
H14	-0.420	-1.894	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0151	1.0151	2.4746	2.6334	3.3865	2.4746	2.6334	3.3865	1.4625	2.1554	2.9323	4.0140	2.9354
H2	1.0151		1.6323	3.3593	3.6358	4.1962	2.7867	2.6212	3.6011	2.0510	2.4591	3.6232	4.6796	3.6202
H3	1.0151	1.6323		2.7867	2.6212	3.6011	3.3593	3.6358	4.1962	2.0510	2.4591	3.6232	4.6796	3.6202
C4	2.4746	3.3593	2.7867		1.0914	1.0916	2.1561	3.0945	2.7057	1.5494	2.2537	1.5493	2.2673	2.1997
H5	2.6334	3.6358	2.6212	1.0914		1.7784	3.0945	3.8890	3.7707	2.2562	2.9455	2.2724	2.9682	2.4981
H6	3.3865	4.1962	3.6011	1.0916	1.7784		2.7057	3.7707	2.8427	2.1996	2.4584	2.2059	2.4999	3.0747
C7	2.4746	2.7867	3.3593	2.1561	3.0945	2.7057		1.0914	1.0916	1.5494	2.2537	1.5493	2.2673	2.1997
H8	2.6334	2.6212	3.6358	3.0945	3.8890	3.7707	1.0914		1.7784	2.2562	2.9455	2.2724	2.9682	2.4981
H9	3.3865	3.6011	4.1962	2.7057	3.7707	2.8427	1.0916	1.7784		2.1996	2.4584	2.2059	2.4999	3.0747
C10	1.4625	2.0510	2.0510	1.5494	2.2562	2.1996	1.5494	2.2562	2.1996		1.0984	2.1683	3.1074	2.7120
H11	2.1554	2.4591	2.4591	2.2537	2.9455	2.4584	2.2537	2.9455	2.4584	1.0984		3.0918	3.8786	3.7739
C12	2.9323	3.6232	3.6232	1.5493	2.2724	2.2059	1.5493	2.2724	2.2059	2.1683	3.0918		1.0907	1.0890
H13	4.0140	4.6796	4.6796	2.2673	2.9682	2.4999	2.2673	2.9682	2.4999	3.1074	3.8786	1.0907		1.7761
H14	2.9354	3.6202	3.6202	2.1997	2.4981	3.0747	2.1997	2.4981	3.0747	2.7120	3.7739	1.0890	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.452	N1	C10	C7	110.452
N1	C10	H11	113.875	H2	N1	H3	107.021
H2	N1	C10	110.444	H3	N1	C10	110.444
C4	C10	C7	88.177	C4	C10	H11	115.621
C4	C12	C7	88.190	C4	C12	H13	117.321
C4	C12	H14	111.793	H5	C4	H6	109.102
H5	C4	C10	116.299	H5	C4	C12	117.708
H6	C4	C10	111.610	H6	C4	C12	112.125
C7	C10	H11	115.621	C7	C12	H13	117.321
C7	C12	H14	111.793	H8	C7	H9	109.102
H8	C7	C10	116.299	H8	C7	C12	117.708
H9	C7	C10	111.610	H9	C7	C12	112.125
C10	C4	C12	88.814	C10	C7	C12	88.814
H13	C12	H14	109.150

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: TPSSh/cc-pVTZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.324
2	H	0.119
3	H	0.119
4	C	-0.100
5	H	0.053
6	H	0.049
7	C	-0.100
8	H	0.053
9	H	0.049
10	C	0.025
11	H	0.047
12	C	-0.111
13	H	0.061
14	H	0.059

	x	y	z	Total
	0.215	1.166	0.000	1.186
CHELPG
AIM
ESP

	x	y	z
x	8.107	-0.601	0.000
y	-0.601	8.122	0.000
z	0.000	0.000	8.179

<r²>	113.639
(<r²>)^1/2	10.660

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)