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	hartrees
Energy at 0K	-212.384781
Energy at 298.15K	-212.395816
Nuclear repulsion energy	187.446189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3401	0.48
2	A'	3185	3038	51.65
3	A'	3152	3006	22.03
4	A'	3114	2970	33.16
5	A'	3094	2951	22.83
6	A'	2982	2844	115.35
7	A'	1701	1622	30.23
8	A'	1533	1462	5.47
9	A'	1515	1445	3.77
10	A'	1405	1340	28.12
11	A'	1314	1253	10.06
12	A'	1266	1207	0.27
13	A'	1193	1138	4.16
14	A'	1096	1046	8.66
15	A'	979	933	1.56
16	A'	911	869	3.16
17	A'	867	827	4.46
18	A'	693	661	23.17
19	A'	583	556	221.23
20	A'	408	389	6.32
21	A'	176	168	1.70
22	A"	3689	3518	0.80
23	A"	3156	3010	13.19
24	A"	3089	2946	65.76
25	A"	1507	1437	4.22
26	A"	1355	1292	0.48
27	A"	1312	1252	0.66
28	A"	1289	1229	1.39
29	A"	1230	1173	2.80
30	A"	1175	1121	0.17
31	A"	1050	1001	0.05
32	A"	968	923	1.72
33	A"	934	891	1.55
34	A"	796	759	0.61
35	A"	397	379	8.53
36	A"	238	227	36.00

Atom	x (Å)	y (Å)	z (Å)
N1	-1.437	0.829	0.000
H2	-1.862	1.192	0.842
H3	-1.862	1.192	-0.842
C4	0.524	-0.200	-1.079
H5	-0.117	-0.337	-1.952
H6	1.536	0.053	-1.408
C7	0.524	-0.200	1.079
H8	-0.117	-0.337	1.952
H9	1.536	0.053	1.408
C10	0.014	0.793	0.000
H11	0.493	1.785	0.000
C12	0.524	-1.313	0.000
H13	1.357	-2.019	0.000
H14	-0.419	-1.861	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0107	1.0107	2.4632	2.6291	3.3793	2.4632	2.6291	3.3793	1.4514	2.1541	2.9041	3.9893	2.8760
H2	1.0107		1.6833	3.3648	3.6319	4.2315	2.7731	2.5727	3.6285	2.0950	2.5708	3.5611	4.6243	3.4807
H3	1.0107	1.6833		2.7731	2.5727	3.6285	3.3648	3.6319	4.2315	2.0950	2.5708	3.5611	4.6243	3.4807
C4	2.4632	3.3648	2.7731		1.0920	1.0935	2.1573	3.1008	2.6962	1.5526	2.2599	1.5500	2.2724	2.1933
H5	2.6291	3.6319	2.5727	1.0920		1.7830	3.1008	3.9042	3.7645	2.2596	2.9475	2.2748	2.9683	2.4948
H6	3.3793	4.2315	3.6285	1.0935	1.7830		2.6962	3.7645	2.8155	2.2012	2.4638	2.2071	2.5107	3.0764
C7	2.4632	2.7731	3.3648	2.1573	3.1008	2.6962		1.0920	1.0935	1.5526	2.2599	1.5500	2.2724	2.1933
H8	2.6291	2.5727	3.6319	3.1008	3.9042	3.7645	1.0920		1.7830	2.2596	2.9475	2.2748	2.9683	2.4948
H9	3.3793	3.6285	4.2315	2.6962	3.7645	2.8155	1.0935	1.7830		2.2012	2.4638	2.2071	2.5107	3.0764
C10	1.4514	2.0950	2.0950	1.5526	2.2596	2.2012	1.5526	2.2596	2.2012		1.1016	2.1675	3.1161	2.6894
H11	2.1541	2.5708	2.5708	2.2599	2.9475	2.4638	2.2599	2.9475	2.4638	1.1016		3.0988	3.9008	3.7587
C12	2.9041	3.5611	3.5611	1.5500	2.2748	2.2071	1.5500	2.2748	2.2071	2.1675	3.0988		1.0916	1.0903
H13	3.9893	4.6243	4.6243	2.2724	2.9683	2.5107	2.2724	2.9683	2.5107	3.1161	3.9008	1.0916		1.7830
H14	2.8760	3.4807	3.4807	2.1933	2.4948	3.0764	2.1933	2.4948	3.0764	2.6894	3.7587	1.0903	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.118	N1	C10	C7	110.118
N1	C10	H11	114.373	H2	N1	H3	112.755
H2	N1	C10	115.449	H3	N1	C10	115.449
C4	C10	C7	88.012	C4	C10	H11	115.687
C4	C12	C7	88.199	C4	C12	H13	117.640
C4	C12	H14	111.144	H5	C4	H6	109.345
H5	C4	C10	116.306	H5	C4	C12	117.815
H6	C4	C10	111.400	H6	C4	C12	112.060
C7	C10	H11	115.687	C7	C12	H13	117.640
C7	C12	H14	111.144	H8	C7	H9	109.345
H8	C7	C10	116.306	H8	C7	C12	117.815
H9	C7	C10	111.400	H9	C7	C12	112.060
C10	C4	C12	88.629	C10	C7	C12	88.629
H13	C12	H14	109.608

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	N	-0.721
2	H	0.293
3	H	0.293
4	C	-0.271
5	H	0.147
6	H	0.147
7	C	-0.271
8	H	0.147
9	H	0.147
10	C	-0.067
11	H	0.128
12	C	-0.290
13	H	0.144
14	H	0.174

	x	y	z	Total
	-0.077	1.152	0.000	1.155
CHELPG
AIM
ESP

	x	y	z
x	7.157	-0.409	0.000
y	-0.409	6.474	0.000
z	0.000	0.000	6.906

<r²>	112.913
(<r²>)^1/2	10.626

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)