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	hartrees
Energy at 0K	-211.827074
Energy at 298.15K	-211.838406
HF Energy	-211.118480
Nuclear repulsion energy	188.149635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3290	0.52
2	A'	3218	3032	29.15
3	A'	3181	2997	25.54
4	A'	3143	2961	32.26
5	A'	3121	2941	13.04
6	A'	3045	2869	83.60
7	A'	1717	1618	26.16
8	A'	1567	1476	4.15
9	A'	1540	1451	2.72
10	A'	1434	1351	21.46
11	A'	1335	1258	6.67
12	A'	1278	1204	1.13
13	A'	1200	1131	8.43
14	A'	1128	1063	8.80
15	A'	1007	949	14.10
16	A'	935	881	45.52
17	A'	915	862	43.76
18	A'	866	816	42.56
19	A'	688	648	1.38
20	A'	419	395	4.86
21	A'	207	195	2.08
22	A"	3593	3385	0.19
23	A"	3183	2999	10.26
24	A"	3117	2937	54.10
25	A"	1532	1443	1.68
26	A"	1391	1311	0.05
27	A"	1316	1240	1.03
28	A"	1296	1221	0.13
29	A"	1260	1187	0.61
30	A"	1197	1128	0.81
31	A"	1064	1002	0.15
32	A"	979	923	0.58
33	A"	957	902	2.25
34	A"	805	758	1.02
35	A"	400	377	13.55
36	A"	306	288	34.12

Atom	x (Å)	y (Å)	z (Å)
N1	-1.469	0.740	0.000
H2	-1.824	1.240	0.816
H3	-1.824	1.240	-0.816
C4	0.536	-0.180	-1.070
H5	-0.074	-0.320	-1.968
H6	1.554	0.094	-1.366
C7	0.536	-0.180	1.070
H8	-0.074	-0.320	1.968
H9	1.554	0.094	1.366
C10	-0.008	0.788	0.000
H11	0.409	1.807	0.000
C12	0.536	-1.291	0.000
H13	1.367	-2.002	0.000
H14	-0.408	-1.836	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0204	1.0204	2.4522	2.6343	3.3798	2.4522	2.6343	3.3798	1.4619	2.1602	2.8546	3.9450	2.7859
H2	1.0204		1.6316	3.3383	3.6388	4.1817	2.7661	2.6116	3.6094	2.0417	2.4445	3.5559	4.6215	3.4828
H3	1.0204	1.6316		2.7661	2.6116	3.6094	3.3383	3.6388	4.1817	2.0417	2.4445	3.5559	4.6215	3.4828
C4	2.4522	3.3383	2.7661		1.0943	1.0945	2.1408	3.1019	2.6549	1.5419	2.2603	1.5433	2.2708	2.1867
H5	2.6343	3.6388	2.6116	1.0943		1.7844	3.1019	3.9352	3.7334	2.2588	2.9375	2.2778	2.9630	2.5064
H6	3.3798	4.1817	3.6094	1.0945	1.7844		2.6549	3.7334	2.7328	2.1881	2.4724	2.1958	2.5087	3.0728
C7	2.4522	2.7661	3.3383	2.1408	3.1019	2.6549		1.0943	1.0945	1.5419	2.2603	1.5433	2.2708	2.1867
H8	2.6343	2.6116	3.6388	3.1019	3.9352	3.7334	1.0943		1.7844	2.2588	2.9375	2.2778	2.9630	2.5064
H9	3.3798	3.6094	4.1817	2.6549	3.7334	2.7328	1.0945	1.7844		2.1881	2.4724	2.1958	2.5087	3.0728
C10	1.4619	2.0417	2.0417	1.5419	2.2588	2.1881	1.5419	2.2588	2.1881		1.1016	2.1491	3.1100	2.6540
H11	2.1602	2.4445	2.4445	2.2603	2.9375	2.4724	2.2603	2.9375	2.4724	1.1016		3.1011	3.9276	3.7337
C12	2.8546	3.5559	3.5559	1.5433	2.2778	2.1958	1.5433	2.2778	2.1958	2.1491	3.1011		1.0932	1.0904
H13	3.9450	4.6215	4.6215	2.2708	2.9630	2.5087	2.2708	2.9630	2.5087	3.1100	3.9276	1.0932		1.7834
H14	2.7859	3.4828	3.4828	2.1867	2.5064	3.0728	2.1867	2.5064	3.0728	2.6540	3.7337	1.0904	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.417	N1	C10	C7	109.417
N1	C10	H11	114.114	H2	N1	H3	106.163
H2	N1	C10	109.388	H3	N1	C10	109.388
C4	C10	C7	87.927	C4	C10	H11	116.544
C4	C12	C7	87.828	C4	C12	H13	117.911
C4	C12	H14	111.088	H5	C4	H6	109.217
H5	C4	C10	116.901	H5	C4	C12	118.450
H6	C4	C10	111.053	H6	C4	C12	111.565
C7	C10	H11	116.544	C7	C12	H13	117.911
C7	C12	H14	111.088	H8	C7	H9	109.217
H8	C7	C10	116.901	H8	C7	C12	118.450
H9	C7	C10	111.053	H9	C7	C12	111.565
C10	C4	C12	88.304	C10	C7	C12	88.304
H13	C12	H14	109.510

All results from a given calculation for C₄H₉N (Cyclobutylamine)

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

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)