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	hartrees
Energy at 0K	-211.846373
Energy at 298.15K	-211.857668
HF Energy	-211.118739
Nuclear repulsion energy	187.467942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3299	0.96
2	A'	3204	3007	40.21
3	A'	3172	2977	23.23
4	A'	3141	2948	31.63
5	A'	3122	2930	17.66
6	A'	3049	2862	81.63
7	A'	1729	1623	28.27
8	A'	1569	1473	3.99
9	A'	1540	1446	2.45
10	A'	1444	1356	22.06
11	A'	1342	1260	5.02
12	A'	1280	1201	1.77
13	A'	1207	1133	10.01
14	A'	1129	1060	8.91
15	A'	1006	944	16.73
16	A'	937	879	61.75
17	A'	918	861	36.30
18	A'	866	812	28.77
19	A'	694	651	0.90
20	A'	418	392	5.00
21	A'	189	177	1.95
22	A"	3602	3380	0.01
23	A"	3175	2980	11.26
24	A"	3117	2926	56.35
25	A"	1534	1440	1.72
26	A"	1400	1314	0.15
27	A"	1319	1238	0.96
28	A"	1298	1219	0.17
29	A"	1263	1185	0.36
30	A"	1202	1129	0.77
31	A"	1065	1000	0.22
32	A"	978	918	0.50
33	A"	955	897	2.49
34	A"	802	753	0.78
35	A"	398	373	12.01
36	A"	296	278	36.06

Atom	x (Å)	y (Å)	z (Å)
N1	-1.457	0.798	0.000
H2	-1.790	1.311	0.815
H3	-1.790	1.311	-0.815
C4	0.525	-0.199	-1.076
H5	-0.105	-0.336	-1.960
H6	1.541	0.058	-1.394
C7	0.525	-0.199	1.076
H8	-0.105	-0.336	1.960
H9	1.541	0.058	1.394
C10	0.008	0.785	0.000
H11	0.462	1.788	0.000
C12	0.525	-1.313	0.000
H13	1.360	-2.019	0.000
H14	-0.416	-1.865	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0189	1.0189	2.4661	2.6376	3.3878	2.4661	2.6376	3.3878	1.4646	2.1592	2.8958	3.9839	2.8595
H2	1.0189		1.6301	3.3490	3.6405	4.1883	2.7763	2.6198	3.6049	2.0423	2.4417	3.5928	4.6556	3.5553
H3	1.0189	1.6301		2.7763	2.6198	3.6049	3.3490	3.6405	4.1883	2.0423	2.4417	3.5928	4.6556	3.5553
C4	2.4661	3.3490	2.7763		1.0943	1.0949	2.1521	3.1038	2.6834	1.5474	2.2606	1.5486	2.2730	2.1954
H5	2.6376	3.6405	2.6198	1.0943		1.7843	3.1038	3.9200	3.7572	2.2609	2.9454	2.2787	2.9697	2.5052
H6	3.3878	4.1883	3.6049	1.0949	1.7843		2.6834	3.7572	2.7888	2.1960	2.4695	2.2036	2.5085	3.0780
C7	2.4661	2.7763	3.3490	2.1521	3.1038	2.6834		1.0943	1.0949	1.5474	2.2606	1.5486	2.2730	2.1954
H8	2.6376	2.6198	3.6405	3.1038	3.9200	3.7572	1.0943		1.7843	2.2609	2.9454	2.2787	2.9697	2.5052
H9	3.3878	3.6049	4.1883	2.6834	3.7572	2.7888	1.0949	1.7843		2.1960	2.4695	2.2036	2.5085	3.0780
C10	1.4646	2.0423	2.0423	1.5474	2.2609	2.1960	1.5474	2.2609	2.1960		1.1011	2.1608	3.1131	2.6839
H11	2.1592	2.4417	2.4417	2.2606	2.9454	2.4695	2.2606	2.9454	2.4695	1.1011		3.1014	3.9113	3.7572
C12	2.8958	3.5928	3.5928	1.5486	2.2787	2.2036	1.5486	2.2787	2.2036	2.1608	3.1014		1.0934	1.0915
H13	3.9839	4.6556	4.6556	2.2730	2.9697	2.5085	2.2730	2.9697	2.5085	3.1131	3.9113	1.0934		1.7829
H14	2.8595	3.5553	3.5553	2.1954	2.5052	3.0780	2.1954	2.5052	3.0780	2.6839	3.7572	1.0915	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.893	N1	C10	C7	109.893
N1	C10	H11	113.863	H2	N1	H3	106.252
H2	N1	C10	109.330	H3	N1	C10	109.330
C4	C10	C7	88.119	C4	C10	H11	116.180
C4	C12	C7	88.027	C4	C12	H13	117.670
C4	C12	H14	111.343	H5	C4	H6	109.192
H5	C4	C10	116.668	H5	C4	C12	118.107
H6	C4	C10	111.276	H6	C4	C12	111.793
C7	C10	H11	116.180	C7	C12	H13	117.670
C7	C12	H14	111.343	H8	C7	H9	109.192
H8	C7	C10	116.668	H8	C7	C12	118.107
H9	C7	C10	111.276	H9	C7	C12	111.793
C10	C4	C12	88.521	C10	C7	C12	88.521
H13	C12	H14	109.379

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)