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	hartrees
Energy at 0K	-212.105694
Energy at 298.15K	-212.116896
HF Energy	-211.204299
Nuclear repulsion energy	188.313554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3347	0.11
2	A'	3198	3043	29.83
3	A'	3165	3011	19.90
4	A'	3125	2973	31.63
5	A'	3103	2953	16.82
6	A'	3050	2902	68.56
7	A'	1649	1569	21.17
8	A'	1512	1438	4.65
9	A'	1485	1413	3.27
10	A'	1393	1325	21.88
11	A'	1287	1224	8.10
12	A'	1250	1189	0.82
13	A'	1168	1111	6.91
14	A'	1100	1046	6.71
15	A'	978	930	6.09
16	A'	906	862	12.12
17	A'	884	841	42.60
18	A'	832	792	67.25
19	A'	664	632	1.66
20	A'	404	384	4.18
21	A'	197	188	1.33
22	A"	3614	3438	2.44
23	A"	3168	3015	10.71
24	A"	3099	2949	59.04
25	A"	1477	1405	3.06
26	A"	1348	1283	0.01
27	A"	1279	1217	0.47
28	A"	1264	1203	0.14
29	A"	1229	1170	0.89
30	A"	1168	1111	0.63
31	A"	1037	987	0.09
32	A"	955	908	0.40
33	A"	933	887	2.17
34	A"	779	741	0.28
35	A"	394	375	10.62
36	A"	275	261	24.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.445	0.803	0.000
H2	-1.779	1.312	0.810
H3	-1.779	1.312	-0.810
C4	0.520	-0.201	-1.074
H5	-0.114	-0.334	-1.950
H6	1.530	0.048	-1.393
C7	0.520	-0.201	1.074
H8	-0.114	-0.334	1.950
H9	1.530	0.048	1.393
C10	0.013	0.785	0.000
H11	0.471	1.779	0.000
C12	0.520	-1.312	0.000
H13	1.350	-2.015	0.000
H14	-0.418	-1.858	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0136	1.0136	2.4543	2.6199	3.3706	2.4543	2.6199	3.3706	1.4584	2.1501	2.8869	3.9687	2.8525
H2	1.0136		1.6204	3.3354	3.6189	4.1711	2.7647	2.6035	3.5896	2.0359	2.4358	3.5815	4.6383	3.5442
H3	1.0136	1.6204		2.7647	2.6035	3.5896	3.3354	3.6189	4.1711	2.0359	2.4358	3.5815	4.6383	3.5442
C4	2.4543	3.3354	2.7647		1.0889	1.0883	2.1485	3.0925	2.6773	1.5438	2.2530	1.5453	2.2654	2.1862
H5	2.6199	3.6189	2.6035	1.0889		1.7775	3.0925	3.8993	3.7442	2.2513	2.9332	2.2717	2.9615	2.4937
H6	3.3706	4.1711	3.5896	1.0883	1.7775		2.6773	3.7442	2.7851	2.1870	2.4607	2.1933	2.4957	3.0609
C7	2.4543	2.7647	3.3354	2.1485	3.0925	2.6773		1.0889	1.0883	1.5438	2.2530	1.5453	2.2654	2.1862
H8	2.6199	2.6035	3.6189	3.0925	3.8993	3.7442	1.0889		1.7775	2.2513	2.9332	2.2717	2.9615	2.4937
H9	3.3706	3.5896	4.1711	2.6773	3.7442	2.7851	1.0883	1.7775		2.1870	2.4607	2.1933	2.4957	3.0609
C10	1.4584	2.0359	2.0359	1.5438	2.2513	2.1870	1.5438	2.2513	2.1870		1.0939	2.1574	3.1025	2.6781
H11	2.1501	2.4358	2.4358	2.2530	2.9332	2.4607	2.2530	2.9332	2.4607	1.0939		3.0910	3.8939	3.7438
C12	2.8869	3.5815	3.5815	1.5453	2.2717	2.1933	1.5453	2.2717	2.1933	2.1574	3.0910		1.0875	1.0852
H13	3.9687	4.6383	4.6383	2.2654	2.9615	2.4957	2.2654	2.9615	2.4957	3.1025	3.8939	1.0875		1.7745
H14	2.8525	3.5442	3.5442	2.1862	2.4937	3.0609	2.1862	2.4937	3.0609	2.6781	3.7438	1.0852	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.635	N1	C10	C7	109.635
N1	C10	H11	114.029	H2	N1	H3	106.137
H2	N1	C10	109.579	H3	N1	C10	109.579
C4	C10	C7	88.191	C4	C10	H11	116.288
C4	C12	C7	88.081	C4	C12	H13	117.682
C4	C12	H14	111.211	H5	C4	H6	109.465
H5	C4	C10	116.483	H5	C4	C12	118.134
H6	C4	C10	111.208	H6	C4	C12	111.602
C7	C10	H11	116.288	C7	C12	H13	117.682
C7	C12	H14	111.211	H8	C7	H9	109.465
H8	C7	C10	116.483	H8	C7	C12	118.134
H9	C7	C10	111.208	H9	C7	C12	111.602
C10	C4	C12	88.593	C10	C7	C12	88.593
H13	C12	H14	109.520

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP2/Def2TZVPP

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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All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)