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	hartrees
Energy at 0K	-211.868768
Energy at 298.15K	-211.880074
HF Energy	-211.118806
Nuclear repulsion energy	187.630922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3297	0.95
2	A'	3205	3007	39.57
3	A'	3173	2977	23.48
4	A'	3142	2948	31.54
5	A'	3123	2930	17.21
6	A'	3049	2861	81.56
7	A'	1730	1623	28.48
8	A'	1570	1473	4.08
9	A'	1541	1446	2.50
10	A'	1445	1356	21.76
11	A'	1344	1261	5.20
12	A'	1281	1202	1.84
13	A'	1208	1133	10.07
14	A'	1130	1061	8.86
15	A'	1007	945	16.68
16	A'	938	880	64.26
17	A'	919	862	34.55
18	A'	866	813	28.38
19	A'	694	652	0.88
20	A'	418	392	4.99
21	A'	189	177	1.93
22	A"	3600	3378	0.01
23	A"	3176	2980	10.75
24	A"	3118	2926	56.45
25	A"	1535	1440	1.83
26	A"	1401	1315	0.13
27	A"	1320	1239	0.98
28	A"	1301	1220	0.18
29	A"	1264	1186	0.38
30	A"	1204	1130	0.76
31	A"	1067	1001	0.21
32	A"	979	919	0.50
33	A"	957	898	2.50
34	A"	803	753	0.80
35	A"	400	375	12.41
36	A"	300	281	35.67

Atom	x (Å)	y (Å)	z (Å)
N1	-1.444	0.828	0.000
H2	-1.775	1.335	0.818
H3	-1.775	1.335	-0.818
C4	0.518	-0.208	-1.076
H5	-0.128	-0.344	-1.949
H6	1.529	0.041	-1.413
C7	0.518	-0.208	1.076
H8	-0.128	-0.344	1.949
H9	1.529	0.041	1.413
C10	0.015	0.782	0.000
H11	0.497	1.772	0.000
C12	0.518	-1.320	0.000
H13	1.360	-2.018	0.000
H14	-0.417	-1.885	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0176	1.0176	2.4659	2.6271	3.3846	2.4659	2.6271	3.3846	1.4599	2.1584	2.9094	3.9953	2.9010
H2	1.0176		1.6364	3.3504	3.6310	4.1915	2.7754	2.6089	3.5975	2.0443	2.4538	3.6021	4.6622	3.5889
H3	1.0176	1.6364		2.7754	2.6089	3.5975	3.3504	3.6310	4.1915	2.0443	2.4538	3.6021	4.6622	3.5889
C4	2.4659	3.3504	2.7754		1.0942	1.0947	2.1527	3.0963	2.6988	1.5463	2.2543	1.5478	2.2679	2.2008
H5	2.6271	3.6310	2.6089	1.0942		1.7839	3.0963	3.8974	3.7683	2.2552	2.9443	2.2734	2.9690	2.5009
H6	3.3846	4.1915	3.5975	1.0947	1.7839		2.6988	3.7683	2.8269	2.1996	2.4619	2.2077	2.5033	3.0811
C7	2.4659	2.7754	3.3504	2.1527	3.0963	2.6988		1.0942	1.0947	1.5463	2.2543	1.5478	2.2679	2.2008
H8	2.6271	2.6089	3.6310	3.0963	3.8974	3.7683	1.0942		1.7839	2.2552	2.9443	2.2734	2.9690	2.5009
H9	3.3846	3.5975	4.1915	2.6988	3.7683	2.8269	1.0947	1.7839		2.1996	2.4619	2.2077	2.5033	3.0811
C10	1.4599	2.0443	2.0443	1.5463	2.2552	2.1996	1.5463	2.2552	2.1996		1.1015	2.1615	3.1061	2.7015
H11	2.1584	2.4538	2.4538	2.2543	2.9443	2.4619	2.2543	2.9443	2.4619	1.1015		3.0929	3.8875	3.7698
C12	2.9094	3.6021	3.6021	1.5478	2.2734	2.2077	1.5478	2.2734	2.2077	2.1615	3.0929		1.0935	1.0918
H13	3.9953	4.6622	4.6622	2.2679	2.9690	2.5033	2.2679	2.9690	2.5033	3.1061	3.8875	1.0935		1.7815
H14	2.9010	3.5889	3.5889	2.2008	2.5009	3.0811	2.2008	2.5009	3.0811	2.7015	3.7698	1.0918	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.192	N1	C10	C7	110.192
N1	C10	H11	114.113	H2	N1	H3	107.036
H2	N1	C10	109.919	H3	N1	C10	109.919
C4	C10	C7	88.225	C4	C10	H11	115.697
C4	C12	C7	88.119	C4	C12	H13	117.292
C4	C12	H14	111.812	H5	C4	H6	109.176
H5	C4	C10	116.264	H5	C4	C12	117.716
H6	C4	C10	111.645	H6	C4	C12	112.194
C7	C10	H11	115.697	C7	C12	H13	117.292
C7	C12	H14	111.812	H8	C7	H9	109.176
H8	C7	C10	116.264	H8	C7	C12	117.716
H9	C7	C10	111.645	H9	C7	C12	112.194
C10	C4	C12	88.625	C10	C7	C12	88.625
H13	C12	H14	109.218

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP3=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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)