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	hartrees
Energy at 0K	-212.642151
Energy at 298.15K	-212.653234
Nuclear repulsion energy	186.973653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3358	1.34
2	A'	3119	3015	58.53
3	A'	3089	2986	18.39
4	A'	3066	2963	38.90
5	A'	3051	2949	20.69
6	A'	2964	2865	93.05
7	A'	1653	1598	20.73
8	A'	1503	1453	3.80
9	A'	1479	1430	2.00
10	A'	1381	1335	22.14
11	A'	1290	1247	5.51
12	A'	1241	1200	0.63
13	A'	1158	1119	8.07
14	A'	1079	1043	8.35
15	A'	957	925	6.53
16	A'	884	854	3.54
17	A'	855	826	88.33
18	A'	813	786	39.13
19	A'	675	653	1.16
20	A'	405	392	4.86
21	A'	144	139	1.01
22	A"	3551	3432	0.06
23	A"	3095	2992	9.90
24	A"	3046	2945	79.05
25	A"	1472	1422	2.99
26	A"	1342	1298	0.14
27	A"	1279	1236	0.13
28	A"	1264	1222	0.48
29	A"	1224	1183	0.84
30	A"	1173	1134	0.57
31	A"	1033	998	0.12
32	A"	936	905	0.40
33	A"	914	883	1.74
34	A"	767	741	0.20
35	A"	392	379	7.81
36	A"	262	253	28.28

Atom	x (Å)	y (Å)	z (Å)
N1	-1.405	0.934	0.000
H2	-1.702	1.462	0.814
H3	-1.702	1.462	-0.814
C4	0.491	-0.245	-1.082
H5	-0.182	-0.368	-1.929
H6	1.493	-0.030	-1.453
C7	0.491	-0.245	1.082
H8	-0.182	-0.368	1.929
H9	1.493	-0.030	1.453
C10	0.048	0.774	0.000
H11	0.593	1.726	0.000
C12	0.491	-1.355	0.000
H13	1.329	-2.050	0.000
H14	-0.438	-1.920	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0140	1.0140	2.4813	2.6294	3.3826	2.4813	2.6294	3.3826	1.4622	2.1497	2.9726	4.0477	3.0140
H2	1.0140		1.6272	3.3636	3.6305	4.1916	2.7917	2.6270	3.5836	2.0486	2.4494	3.6612	4.7099	3.7011
H3	1.0140	1.6272		2.7917	2.6270	3.5836	3.3636	3.6305	4.1916	2.0486	2.4494	3.6612	4.7099	3.7011
C4	2.4813	3.3636	2.7917		1.0897	1.0901	2.1632	3.0879	2.7337	1.5508	2.2500	1.5499	2.2655	2.2002
H5	2.6294	3.6305	2.6270	1.0897		1.7745	3.0879	3.8589	3.7895	2.2539	2.9505	2.2695	2.9729	2.4898
H6	3.3826	4.1916	3.5836	1.0901	1.7745		2.7337	3.7895	2.9053	2.2013	2.4497	2.2070	2.4942	3.0683
C7	2.4813	2.7917	3.3636	2.1632	3.0879	2.7337		1.0897	1.0901	1.5508	2.2500	1.5499	2.2655	2.2002
H8	2.6294	2.6270	3.6305	3.0879	3.8589	3.7895	1.0897		1.7745	2.2539	2.9505	2.2695	2.9729	2.4898
H9	3.3826	3.5836	4.1916	2.7337	3.7895	2.9053	1.0901	1.7745		2.2013	2.4497	2.2070	2.4942	3.0683
C10	1.4622	2.0486	2.0486	1.5508	2.2539	2.2013	1.5508	2.2539	2.2013		1.0963	2.1749	3.1017	2.7382
H11	2.1497	2.4494	2.4494	2.2500	2.9505	2.4497	2.2500	2.9505	2.4497	1.0963		3.0821	3.8470	3.7889
C12	2.9726	3.6612	3.6612	1.5499	2.2695	2.2070	1.5499	2.2695	2.2070	2.1749	3.0821		1.0889	1.0876
H13	4.0477	4.7099	4.7099	2.2655	2.9729	2.4942	2.2655	2.9729	2.4942	3.1017	3.8470	1.0889		1.7715
H14	3.0140	3.7011	3.7011	2.2002	2.4898	3.0683	2.2002	2.4898	3.0683	2.7382	3.7889	1.0876	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.843	N1	C10	C7	110.843
N1	C10	H11	113.552	H2	N1	H3	106.712
H2	N1	C10	110.337	H3	N1	C10	110.337
C4	C10	C7	88.448	C4	C10	H11	115.344
C4	C12	C7	88.509	C4	C12	H13	117.229
C4	C12	H14	111.866	H5	C4	H6	108.998
H5	C4	C10	116.119	H5	C4	C12	117.526
H6	C4	C10	111.741	H6	C4	C12	112.268
C7	C10	H11	115.344	C7	C12	H13	117.229
C7	C12	H14	111.866	H8	C7	H9	108.998
H8	C7	C10	116.119	H8	C7	C12	117.526
H9	C7	C10	111.741	H9	C7	C12	112.268
C10	C4	C12	89.082	C10	C7	C12	89.082
H13	C12	H14	108.965

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/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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Number	Element	Mulliken	ESP
1	N	-0.346	-0.828
2	H	0.127	0.293
3	H	0.127	0.293
4	C	-0.178	-0.216
5	H	0.083	0.059
6	H	0.082	0.046
7	C	-0.178	-0.216
8	H	0.083	0.059
9	H	0.082	0.046
10	C	0.029	0.489
11	H	0.076	-0.106
12	C	-0.162	0.087
13	H	0.091	-0.008
14	H	0.084	0.002

	x	y	z	Total
	0.290	1.144	0.000	1.180
CHELPG
AIM
ESP	0.288	1.127	0.000	1.163

	x	y	z
x	7.987	-0.610	0.000
y	-0.610	8.127	0.000
z	0.000	0.000	8.134

<r²>	114.727
(<r²>)^1/2	10.711

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)