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	hartrees
Energy at 0K	-211.885493
Energy at 298.15K	-211.896802
HF Energy	-211.159118
Nuclear repulsion energy	187.911691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3525	3350	1.34
2	A'	3196	3038	33.43
3	A'	3157	3000	31.05
4	A'	3118	2963	37.06
5	A'	3095	2941	15.73
6	A'	3027	2876	91.07
7	A'	1736	1649	36.12
8	A'	1543	1466	4.66
9	A'	1515	1440	3.80
10	A'	1413	1343	17.73
11	A'	1309	1244	11.66
12	A'	1264	1201	1.20
13	A'	1187	1128	9.41
14	A'	1116	1061	7.71
15	A'	994	945	13.33
16	A'	923	877	59.29
17	A'	906	861	30.13
18	A'	854	812	41.88
19	A'	677	644	1.45
20	A'	416	395	4.58
21	A'	209	199	1.82
22	A"	3621	3441	0.15
23	A"	3159	3002	11.19
24	A"	3091	2937	68.21
25	A"	1507	1432	4.04
26	A"	1374	1306	0.01
27	A"	1301	1236	1.50
28	A"	1273	1210	0.03
29	A"	1244	1182	1.05
30	A"	1175	1116	0.97
31	A"	1052	1000	0.15
32	A"	964	916	0.70
33	A"	943	896	2.57
34	A"	794	754	0.59
35	A"	399	379	12.39
36	A"	298	283	34.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.473	0.749	0.000
H2	-1.818	1.245	0.816
H3	-1.818	1.245	-0.816
C4	0.539	-0.180	-1.074
H5	-0.089	-0.328	-1.957
H6	1.549	0.097	-1.390
C7	0.539	-0.180	1.074
H8	-0.089	-0.328	1.957
H9	1.549	0.097	1.390
C10	-0.014	0.785	0.000
H11	0.416	1.798	0.000
C12	0.539	-1.295	0.000
H13	1.381	-1.992	0.000
H14	-0.396	-1.856	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0152	1.0152	2.4635	2.6278	3.3899	2.4635	2.6278	3.3899	1.4595	2.1611	2.8688	3.9574	2.8191
H2	1.0152		1.6319	3.3411	3.6267	4.1858	2.7671	2.6011	3.6036	2.0327	2.4421	3.5605	4.6237	3.5079
H3	1.0152	1.6319		2.7671	2.6011	3.6036	3.3411	3.6267	4.1858	2.0327	2.4421	3.5605	4.6237	3.5079
C4	2.4635	3.3411	2.7671		1.0937	1.0940	2.1485	3.0992	2.6772	1.5468	2.2549	1.5481	2.2678	2.1992
H5	2.6278	3.6267	2.6011	1.0937		1.7856	3.0992	3.9139	3.7504	2.2527	2.9338	2.2716	2.9596	2.5016
H6	3.3899	4.1858	3.6036	1.0940	1.7856		2.6772	3.7504	2.7791	2.2018	2.4714	2.2114	2.5145	3.0874
C7	2.4635	2.7671	3.3411	2.1485	3.0992	2.6772		1.0937	1.0940	1.5468	2.2549	1.5481	2.2678	2.1992
H8	2.6278	2.6011	3.6267	3.0992	3.9139	3.7504	1.0937		1.7856	2.2527	2.9338	2.2716	2.9596	2.5016
H9	3.3899	3.6036	4.1858	2.6772	3.7504	2.7791	1.0940	1.7856		2.2018	2.4714	2.2114	2.5145	3.0874
C10	1.4595	2.0327	2.0327	1.5468	2.2527	2.2018	1.5468	2.2527	2.2018		1.1008	2.1527	3.1076	2.6686
H11	2.1611	2.4421	2.4421	2.2549	2.9338	2.4714	2.2549	2.9338	2.4714	1.1008		3.0960	3.9108	3.7435
C12	2.8688	3.5605	3.5605	1.5481	2.2716	2.2114	1.5481	2.2716	2.2114	2.1527	3.0960		1.0927	1.0908
H13	3.9574	4.6237	4.6237	2.2678	2.9596	2.5145	2.2678	2.9596	2.5145	3.1076	3.9108	1.0927		1.7827
H14	2.8191	3.5079	3.5079	2.1992	2.5016	3.0874	2.1992	2.5016	3.0874	2.6686	3.7435	1.0908	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.020	N1	C10	C7	110.020
N1	C10	H11	114.417	H2	N1	H3	106.973
H2	N1	C10	109.129	H3	N1	C10	109.129
C4	C10	C7	87.972	C4	C10	H11	115.768
C4	C12	C7	87.882	C4	C12	H13	117.317
C4	C12	H14	111.728	H5	C4	H6	109.415
H5	C4	C10	116.047	H5	C4	C12	117.568
H6	C4	C10	111.833	H6	C4	C12	112.514
C7	C10	H11	115.768	C7	C12	H13	117.317
C7	C12	H14	111.728	H8	C7	H9	109.415
H8	C7	C10	116.047	H8	C7	C12	117.568
H9	C7	C10	111.833	H9	C7	C12	112.514
C10	C4	C12	88.143	C10	C7	C12	88.143
H13	C12	H14	109.468

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)