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	hartrees
Energy at 0K	-212.645821
Energy at 298.15K	-212.656866
HF Energy	-212.645821
Nuclear repulsion energy	186.863455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3371	1.44
2	A'	3118	3017	57.52
3	A'	3089	2989	15.42
4	A'	3065	2965	38.05
5	A'	3051	2952	21.66
6	A'	2970	2874	83.15
7	A'	1650	1597	22.42
8	A'	1503	1454	4.09
9	A'	1480	1432	2.09
10	A'	1378	1333	26.68
11	A'	1288	1246	5.73
12	A'	1241	1201	0.39
13	A'	1157	1119	7.36
14	A'	1076	1041	9.17
15	A'	954	923	3.86
16	A'	881	852	1.96
17	A'	843	816	66.63
18	A'	802	776	59.12
19	A'	675	653	1.65
20	A'	404	391	5.39
21	A'	138	134	0.92
22	A"	3561	3445	0.83
23	A"	3096	2995	9.66
24	A"	3047	2948	76.98
25	A"	1471	1423	3.47
26	A"	1339	1295	0.07
27	A"	1276	1235	0.12
28	A"	1262	1221	0.38
29	A"	1221	1181	0.99
30	A"	1173	1135	0.33
31	A"	1030	997	0.06
32	A"	936	906	0.34
33	A"	912	883	1.72
34	A"	765	741	0.17
35	A"	393	380	7.02
36	A"	248	239	26.12

Atom	x (Å)	y (Å)	z (Å)
N1	-1.404	0.942	0.000
H2	-1.701	1.472	0.813
H3	-1.701	1.472	-0.813
C4	0.490	-0.248	-1.082
H5	-0.182	-0.369	-1.931
H6	1.493	-0.034	-1.451
C7	0.490	-0.248	1.082
H8	-0.182	-0.369	1.931
H9	1.493	-0.034	1.451
C10	0.051	0.773	0.000
H11	0.597	1.723	0.000
C12	0.490	-1.357	0.000
H13	1.326	-2.055	0.000
H14	-0.440	-1.921	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0149	1.0149	2.4849	2.6348	3.3844	2.4849	2.6348	3.3844	1.4649	2.1481	2.9794	4.0545	3.0212
H2	1.0149		1.6269	3.3689	3.6370	4.1952	2.7982	2.6353	3.5887	2.0541	2.4506	3.6697	4.7185	3.7097
H3	1.0149	1.6269		2.7982	2.6353	3.5887	3.3689	3.6370	4.1952	2.0541	2.4506	3.6697	4.7185	3.7097
C4	2.4849	3.3689	2.7982		1.0898	1.0902	2.1634	3.0891	2.7324	1.5509	2.2512	1.5496	2.2661	2.1988
H5	2.6348	3.6370	2.6353	1.0898		1.7745	3.0891	3.8621	3.7889	2.2555	2.9519	2.2711	2.9743	2.4909
H6	3.3844	4.1952	3.5887	1.0902	1.7745		2.7324	3.7889	2.9018	2.1994	2.4492	2.2051	2.4934	3.0664
C7	2.4849	2.7982	3.3689	2.1634	3.0891	2.7324		1.0898	1.0902	1.5509	2.2512	1.5496	2.2661	2.1988
H8	2.6348	2.6353	3.6370	3.0891	3.8621	3.7889	1.0898		1.7745	2.2555	2.9519	2.2711	2.9743	2.4909
H9	3.3844	3.5887	4.1952	2.7324	3.7889	2.9018	1.0902	1.7745		2.1994	2.4492	2.2051	2.4934	3.0664
C10	1.4649	2.0541	2.0541	1.5509	2.2555	2.1994	1.5509	2.2555	2.1994		1.0959	2.1754	3.1025	2.7386
H11	2.1481	2.4506	2.4506	2.2512	2.9519	2.4492	2.2512	2.9519	2.4492	1.0959		3.0828	3.8484	3.7892
C12	2.9794	3.6697	3.6697	1.5496	2.2711	2.2051	1.5496	2.2711	2.2051	2.1754	3.0828		1.0889	1.0876
H13	4.0545	4.7185	4.7185	2.2661	2.9743	2.4934	2.2661	2.9743	2.4934	3.1025	3.8484	1.0889		1.7712
H14	3.0212	3.7097	3.7097	2.1988	2.4909	3.0664	2.1988	2.4909	3.0664	2.7386	3.7892	1.0876	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.929	N1	C10	C7	110.929
N1	C10	H11	113.242	H2	N1	H3	106.539
H2	N1	C10	110.539	H3	N1	C10	110.539
C4	C10	C7	88.445	C4	C10	H11	115.460
C4	C12	C7	88.540	C4	C12	H13	117.313
C4	C12	H14	111.778	H5	C4	H6	108.978
H5	C4	C10	116.242	H5	C4	C12	117.682
H6	C4	C10	111.579	H6	C4	C12	112.128
C7	C10	H11	115.460	C7	C12	H13	117.313
C7	C12	H14	111.778	H8	C7	H9	108.978
H8	C7	C10	116.242	H8	C7	C12	117.682
H9	C7	C10	111.579	H9	C7	C12	112.128
C10	C4	C12	89.116	C10	C7	C12	89.116
H13	C12	H14	108.941

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)