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	hartrees
Energy at 0K	-211.917768
Energy at 298.15K	-211.929046
HF Energy	-211.142214
Nuclear repulsion energy	188.199004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3344	0.42
2	A'	3238	3041	32.77
3	A'	3202	3007	26.63
4	A'	3160	2968	38.28
5	A'	3137	2947	18.90
6	A'	3075	2888	79.07
7	A'	1690	1587	32.90
8	A'	1549	1455	4.51
9	A'	1521	1428	2.94
10	A'	1416	1330	29.04
11	A'	1324	1243	8.76
12	A'	1265	1188	0.69
13	A'	1190	1118	6.79
14	A'	1114	1046	8.16
15	A'	988	928	5.15
16	A'	920	864	15.30
17	A'	899	844	47.89
18	A'	840	789	85.92
19	A'	679	637	2.94
20	A'	415	389	4.50
21	A'	202	189	1.61
22	A"	3669	3446	2.56
23	A"	3205	3010	12.19
24	A"	3133	2943	68.51
25	A"	1515	1422	2.02
26	A"	1373	1289	0.01
27	A"	1304	1224	1.03
28	A"	1285	1207	0.28
29	A"	1243	1168	0.81
30	A"	1183	1111	0.57
31	A"	1048	984	0.07
32	A"	970	911	0.67
33	A"	947	889	2.36
34	A"	794	746	0.58
35	A"	398	374	11.64
36	A"	286	268	30.92

Atom	x (Å)	y (Å)	z (Å)
N1	-1.466	0.757	0.000
H2	-1.833	1.233	0.817
H3	-1.833	1.233	-0.817
C4	0.535	-0.183	-1.071
H5	-0.076	-0.321	-1.962
H6	1.549	0.087	-1.365
C7	0.535	-0.183	1.071
H8	-0.076	-0.321	1.962
H9	1.549	0.087	1.365
C10	-0.005	0.787	0.000
H11	0.417	1.798	0.000
C12	0.535	-1.296	0.000
H13	1.366	-1.999	0.000
H14	-0.404	-1.843	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0147	1.0147	2.4564	2.6350	3.3769	2.4564	2.6350	3.3769	1.4608	2.1507	2.8670	3.9519	2.8085
H2	1.0147		1.6347	3.3436	3.6370	4.1855	2.7711	2.6100	3.6131	2.0516	2.4593	3.5601	4.6208	3.4889
H3	1.0147	1.6347		2.7711	2.6100	3.6131	3.3436	3.6370	4.1855	2.0516	2.4593	3.5601	4.6208	3.4889
C4	2.4564	3.3436	2.7711		1.0897	1.0902	2.1417	3.0973	2.6528	1.5423	2.2548	1.5445	2.2660	2.1869
H5	2.6350	3.6370	2.6100	1.0897		1.7790	3.0973	3.9248	3.7261	2.2543	2.9293	2.2752	2.9579	2.5050
H6	3.3769	4.1855	3.6131	1.0902	1.7790		2.6528	3.7261	2.7310	2.1840	2.4643	2.1924	2.5000	3.0666
C7	2.4564	2.7711	3.3436	2.1417	3.0973	2.6528		1.0897	1.0902	1.5423	2.2548	1.5445	2.2660	2.1869
H8	2.6350	2.6100	3.6370	3.0973	3.9248	3.7261	1.0897		1.7790	2.2543	2.9293	2.2752	2.9579	2.5050
H9	3.3769	3.6131	4.1855	2.6528	3.7261	2.7310	1.0902	1.7790		2.1840	2.4643	2.1924	2.5000	3.0666
C10	1.4608	2.0516	2.0516	1.5423	2.2543	2.1840	1.5423	2.2543	2.1840		1.0955	2.1516	3.1048	2.6593
H11	2.1507	2.4593	2.4593	2.2548	2.9293	2.4643	2.2548	2.9293	2.4643	1.0955		3.0960	3.9135	3.7317
C12	2.8670	3.5601	3.5601	1.5445	2.2752	2.1924	1.5445	2.2752	2.1924	2.1516	3.0960		1.0886	1.0864
H13	3.9519	4.6208	4.6208	2.2660	2.9579	2.5000	2.2660	2.9579	2.5000	3.1048	3.9135	1.0886		1.7771
H14	2.8085	3.4889	3.4889	2.1869	2.5050	3.0666	2.1869	2.5050	3.0666	2.6593	3.7317	1.0864	1.7771

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.730	N1	C10	C7	109.730
N1	C10	H11	113.792	H2	N1	H3	107.316
H2	N1	C10	110.651	H3	N1	C10	110.651
C4	C10	C7	87.942	C4	C10	H11	116.448
C4	C12	C7	87.787	C4	C12	H13	117.727
C4	C12	H14	111.255	H5	C4	H6	109.392
H5	C4	C10	116.798	H5	C4	C12	118.448
H6	C4	C10	110.953	H6	C4	C12	111.474
C7	C10	H11	116.448	C7	C12	H13	117.727
C7	C12	H14	111.255	H8	C7	H9	109.392
H8	C7	C10	116.798	H8	C7	C12	118.448
H9	C7	C10	110.953	H9	C7	C12	111.474
C10	C4	C12	88.378	C10	C7	C12	88.378
H13	C12	H14	109.584

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)