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	hartrees
Energy at 0K	-211.979056
Energy at 298.15K	-211.990376
HF Energy	-211.159213
Nuclear repulsion energy	188.109801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3342	1.25
2	A'	3200	3031	32.80
3	A'	3160	2993	30.74
4	A'	3121	2956	36.73
5	A'	3098	2934	15.52
6	A'	3029	2869	90.96
7	A'	1736	1644	36.44
8	A'	1544	1462	4.82
9	A'	1516	1436	3.94
10	A'	1415	1340	17.63
11	A'	1311	1241	11.95
12	A'	1266	1199	1.28
13	A'	1189	1127	9.32
14	A'	1119	1059	7.47
15	A'	996	943	12.03
16	A'	924	875	57.81
17	A'	909	861	31.32
18	A'	855	809	44.64
19	A'	678	642	1.50
20	A'	417	395	4.62
21	A'	209	198	1.83
22	A"	3625	3433	0.19
23	A"	3163	2996	11.03
24	A"	3094	2931	67.65
25	A"	1508	1428	4.27
26	A"	1376	1303	0.02
27	A"	1302	1233	1.58
28	A"	1275	1208	0.03
29	A"	1246	1180	1.10
30	A"	1176	1114	0.94
31	A"	1054	999	0.14
32	A"	968	917	0.71
33	A"	946	896	2.59
34	A"	796	754	0.61
35	A"	401	380	12.37
36	A"	298	283	34.31

Atom	x (Å)	y (Å)	z (Å)
N1	-1.472	0.733	0.000
H2	-1.829	1.218	0.816
H3	-1.829	1.218	-0.816
C4	0.540	-0.176	-1.072
H5	-0.071	-0.319	-1.968
H6	1.556	0.102	-1.365
C7	0.540	-0.176	1.072
H8	-0.071	-0.319	1.968
H9	1.556	0.102	1.365
C10	-0.014	0.789	0.000
H11	0.396	1.810	0.000
C12	0.540	-1.290	0.000
H13	1.370	-2.000	0.000
H14	-0.407	-1.829	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0144	1.0144	2.4544	2.6350	3.3814	2.4544	2.6350	3.3814	1.4598	2.1571	2.8531	3.9428	2.7747
H2	1.0144		1.6323	3.3347	3.6340	4.1790	2.7604	2.6039	3.6064	2.0361	2.4429	3.5453	4.6104	3.4607
H3	1.0144	1.6323		2.7604	2.6039	3.6064	3.3347	3.6340	4.1790	2.0361	2.4429	3.5453	4.6104	3.4607
C4	2.4544	3.3347	2.7604		1.0936	1.0937	2.1448	3.1046	2.6558	1.5449	2.2613	1.5466	2.2730	2.1864
H5	2.6350	3.6340	2.6039	1.0936		1.7855	3.1046	3.9364	3.7334	2.2592	2.9367	2.2782	2.9624	2.5036
H6	3.3814	4.1790	3.6064	1.0937	1.7855		2.6558	3.7334	2.7309	2.1910	2.4751	2.1990	2.5134	3.0737
C7	2.4544	2.7604	3.3347	2.1448	3.1046	2.6558		1.0936	1.0937	1.5449	2.2613	1.5466	2.2730	2.1864
H8	2.6350	2.6039	3.6340	3.1046	3.9364	3.7334	1.0936		1.7855	2.2592	2.9367	2.2782	2.9624	2.5036
H9	3.3814	3.6064	4.1790	2.6558	3.7334	2.7309	1.0937	1.7855		2.1910	2.4751	2.1990	2.5134	3.0737
C10	1.4598	2.0361	2.0361	1.5449	2.2592	2.1910	1.5449	2.2592	2.1910		1.1003	2.1514	3.1131	2.6475
H11	2.1571	2.4429	2.4429	2.2613	2.9367	2.4751	2.2613	2.9367	2.4751	1.1003		3.1034	3.9322	3.7268
C12	2.8531	3.5453	3.5453	1.5466	2.2782	2.1990	1.5466	2.2782	2.1990	2.1514	3.1034		1.0922	1.0893
H13	3.9428	4.6104	4.6104	2.2730	2.9624	2.5134	2.2730	2.9624	2.5134	3.1131	3.9322	1.0922		1.7850
H14	2.7747	3.4607	3.4607	2.1864	2.5036	3.0737	2.1864	2.5036	3.0737	2.6475	3.7268	1.0893	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.505	N1	C10	C7	109.505
N1	C10	H11	114.086	H2	N1	H3	107.127
H2	N1	C10	109.434	H3	N1	C10	109.434
C4	C10	C7	87.918	C4	C10	H11	116.483
C4	C12	C7	87.800	C4	C12	H13	117.916
C4	C12	H14	110.894	H5	C4	H6	109.433
H5	C4	C10	116.760	H5	C4	C12	118.277
H6	C4	C10	111.119	H6	C4	C12	111.645
C7	C10	H11	116.483	C7	C12	H13	117.916
C7	C12	H14	110.894	H8	C7	H9	109.433
H8	C7	C10	116.760	H8	C7	C12	118.277
H9	C7	C10	111.119	H9	C7	C12	111.645
C10	C4	C12	88.200	C10	C7	C12	88.200
H13	C12	H14	109.810

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)