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	hartrees
Energy at 0K	-211.880296
Energy at 298.15K	-211.891621
HF Energy	-211.137055
Nuclear repulsion energy	188.347470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3329	0.77
2	A'	3246	3040	32.25
3	A'	3211	3007	26.26
4	A'	3168	2967	33.28
5	A'	3146	2946	14.65
6	A'	3072	2877	84.59
7	A'	1690	1583	21.32
8	A'	1561	1461	3.67
9	A'	1533	1436	2.15
10	A'	1430	1340	24.12
11	A'	1333	1249	4.39
12	A'	1277	1196	0.99
13	A'	1196	1120	7.16
14	A'	1124	1052	7.81
15	A'	1002	938	10.49
16	A'	931	872	29.38
17	A'	909	851	41.98
18	A'	860	805	57.27
19	A'	680	636	1.73
20	A'	416	389	4.32
21	A'	212	199	2.01
22	A"	3657	3425	0.11
23	A"	3213	3009	11.57
24	A"	3142	2942	57.60
25	A"	1526	1429	0.61
26	A"	1386	1298	0.11
27	A"	1315	1232	0.58
28	A"	1294	1212	0.14
29	A"	1258	1178	0.38
30	A"	1195	1119	0.87
31	A"	1059	992	0.19
32	A"	974	912	0.47
33	A"	953	892	1.86
34	A"	800	749	0.98
35	A"	396	371	12.62
36	A"	295	276	31.44

Atom	x (Å)	y (Å)	z (Å)
N1	-1.478	0.721	0.000
H2	-1.835	1.216	0.812
H3	-1.835	1.216	-0.812
C4	0.542	-0.173	-1.070
H5	-0.056	-0.315	-1.970
H6	1.558	0.109	-1.351
C7	0.542	-0.173	1.070
H8	-0.056	-0.315	1.970
H9	1.558	0.109	1.351
C10	-0.018	0.788	0.000
H11	0.386	1.808	0.000
C12	0.542	-1.286	0.000
H13	1.369	-1.995	0.000
H14	-0.402	-1.824	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0156	1.0156	2.4544	2.6411	3.3782	2.4544	2.6411	3.3782	1.4614	2.1570	2.8478	3.9346	2.7635
H2	1.0156		1.6233	3.3350	3.6396	4.1730	2.7658	2.6177	3.6095	2.0361	2.4376	3.5458	4.6083	3.4578
H3	1.0156	1.6233		2.7658	2.6177	3.6095	3.3350	3.6396	4.1730	2.0361	2.4376	3.5458	4.6083	3.4578
C4	2.4544	3.3350	2.7658		1.0900	1.0905	2.1392	3.1007	2.6398	1.5430	2.2569	1.5437	2.2688	2.1822
H5	2.6411	3.6396	2.6177	1.0900		1.7792	3.1007	3.9391	3.7159	2.2578	2.9297	2.2759	2.9548	2.5052
H6	3.3782	4.1730	3.6095	1.0905	1.7792		2.6398	3.7159	2.7017	2.1835	2.4671	2.1912	2.5075	3.0660
C7	2.4544	2.7658	3.3350	2.1392	3.1007	2.6398		1.0900	1.0905	1.5430	2.2569	1.5437	2.2688	2.1822
H8	2.6411	2.6177	3.6396	3.1007	3.9391	3.7159	1.0900		1.7792	2.2578	2.9297	2.2759	2.9548	2.5052
H9	3.3782	3.6095	4.1730	2.6398	3.7159	2.7017	1.0905	1.7792		2.1835	2.4671	2.1912	2.5075	3.0660
C10	1.4614	2.0361	2.0361	1.5430	2.2578	2.1835	1.5430	2.2578	2.1835		1.0972	2.1482	3.1093	2.6401
H11	2.1570	2.4376	2.4376	2.2569	2.9297	2.4671	2.2569	2.9297	2.4671	1.0972		3.0983	3.9285	3.7167
C12	2.8478	3.5458	3.5458	1.5437	2.2759	2.1912	1.5437	2.2759	2.1912	2.1482	3.0983		1.0888	1.0867
H13	3.9346	4.6083	4.6083	2.2688	2.9548	2.5075	2.2688	2.9548	2.5075	3.1093	3.9285	1.0888		1.7786
H14	2.7635	3.4578	3.4578	2.1822	2.5052	3.0660	2.1822	2.5052	3.0660	2.6401	3.7167	1.0867	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.529	N1	C10	C7	109.529
N1	C10	H11	114.175	H2	N1	H3	106.106
H2	N1	C10	109.255	H3	N1	C10	109.255
C4	C10	C7	87.762	C4	C10	H11	116.466
C4	C12	C7	87.715	C4	C12	H13	118.010
C4	C12	H14	110.919	H5	C4	H6	109.371
H5	C4	C10	117.026	H5	C4	C12	118.555
H6	C4	C10	110.843	H6	C4	C12	111.411
C7	C10	H11	116.466	C7	C12	H13	118.010
C7	C12	H14	110.919	H8	C7	H9	109.371
H8	C7	C10	117.026	H8	C7	C12	118.555
H9	C7	C10	110.843	H9	C7	C12	111.411
C10	C4	C12	88.208	C10	C7	C12	88.208
H13	C12	H14	109.680

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP2/6-31G**

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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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: MP2/6-31G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)