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	hartrees
Energy at 0K	-37.157384
Energy at 298.15K	-37.168464
HF Energy	-36.733364
Nuclear repulsion energy	102.736983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3385	2.48
2	A'	3172	3065	92.48
3	A'	3139	3034	46.72
4	A'	3078	2975	51.42
5	A'	3059	2956	40.33
6	A'	2993	2892	108.47
7	A'	1704	1647	32.36
8	A'	1524	1473	3.12
9	A'	1507	1457	3.81
10	A'	1395	1348	24.93
11	A'	1319	1275	7.03
12	A'	1247	1205	0.61
13	A'	1174	1135	5.22
14	A'	1082	1045	10.69
15	A'	946	914	0.73
16	A'	899	869	5.39
17	A'	852	823	8.41
18	A'	749	723	161.76
19	A'	680	658	35.40
20	A'	405	391	6.56
21	A'	181	175	1.73
22	A"	3632	3510	0.00
23	A"	3141	3035	12.63
24	A"	3056	2953	100.71
25	A"	1505	1454	2.51
26	A"	1350	1305	0.51
27	A"	1311	1267	0.67
28	A"	1288	1244	1.61
29	A"	1224	1183	1.98
30	A"	1171	1131	0.03
31	A"	1036	1001	0.01
32	A"	942	911	1.10
33	A"	914	883	5.58
34	A"	791	764	0.22
35	A"	383	370	10.88
36	A"	253	244	40.55

Atom	x (Å)	y (Å)	z (Å)
N1	-1.478	0.855	0.000
H2	-1.870	1.287	0.847
H3	-1.870	1.287	-0.847
C4	0.533	-0.210	-1.112
H5	-0.129	-0.345	-1.992
H6	1.564	0.042	-1.444
C7	0.533	-0.210	1.112
H8	-0.129	-0.345	1.992
H9	1.564	0.042	1.444
C10	0.025	0.810	0.000
H11	0.505	1.820	0.000
C12	0.533	-1.357	0.000
H13	1.389	-2.064	0.000
H14	-0.425	-1.912	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0283	1.0283	2.5327	2.6885	3.4643	2.5327	2.6885	3.4643	1.5034	2.2053	2.9895	4.0916	2.9609
H2	1.0283		1.6935	3.4426	3.7086	4.3119	2.8437	2.6469	3.7013	2.1295	2.5770	3.6720	4.7508	3.6114
H3	1.0283	1.6935		2.8437	2.6469	3.7013	3.4426	3.7086	4.3119	2.1295	2.5770	3.6720	4.7508	3.6114
C4	2.5327	3.4426	2.8437		1.1103	1.1122	2.2234	3.1768	2.7677	1.5917	2.3143	1.5974	2.3255	2.2477
H5	2.6885	3.7086	2.6469	1.1103		1.8214	3.1768	3.9848	3.8508	2.3078	3.0096	2.3308	3.0383	2.5522
H6	3.4643	4.3119	3.7013	1.1122	1.8214		2.7677	3.8508	2.8889	2.2461	2.5235	2.2598	2.5604	3.1404
C7	2.5327	2.8437	3.4426	2.2234	3.1768	2.7677		1.1103	1.1122	1.5917	2.3143	1.5974	2.3255	2.2477
H8	2.6885	2.6469	3.7086	3.1768	3.9848	3.8508	1.1103		1.8214	2.3078	3.0096	2.3308	3.0383	2.5522
H9	3.4643	3.7013	4.3119	2.7677	3.8508	2.8889	1.1122	1.8214		2.2461	2.5235	2.2598	2.5604	3.1404
C10	1.5034	2.1295	2.1295	1.5917	2.3078	2.2461	1.5917	2.3078	2.2461		1.1186	2.2253	3.1814	2.7587
H11	2.2053	2.5770	2.5770	2.3143	3.0096	2.5235	2.3143	3.0096	2.5235	1.1186		3.1769	3.9837	3.8462
C12	2.9895	3.6720	3.6720	1.5974	2.3308	2.2598	1.5974	2.3308	2.2598	2.2253	3.1769		1.1103	1.1073
H13	4.0916	4.7508	4.7508	2.3255	3.0383	2.5604	2.3255	3.0383	2.5604	3.1814	3.9837	1.1103		1.8199
H14	2.9609	3.6114	3.6114	2.2477	2.5522	3.1404	2.2477	2.5522	3.1404	2.7587	3.8462	1.1073	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.793	N1	C10	C7	109.793
N1	C10	H11	113.695	H2	N1	H3	110.853
H2	N1	C10	113.182	H3	N1	C10	113.182
C4	C10	C7	88.602	C4	C10	H11	116.185
C4	C12	C7	88.204	C4	C12	H13	117.240
C4	C12	H14	111.111	H5	C4	H6	110.077
H5	C4	C10	116.185	H5	C4	C12	117.690
H6	C4	C10	111.099	H6	C4	C12	111.772
C7	C10	H11	116.185	C7	C12	H13	117.240
C7	C12	H14	111.111	H8	C7	H9	110.077
H8	C7	C10	116.185	H8	C7	C12	117.690
H9	C7	C10	111.099	H9	C7	C12	111.772
C10	C4	C12	88.501	C10	C7	C12	88.501
H13	C12	H14	110.299

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)