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	hartrees
Energy at 0K	-211.394009
Energy at 298.15K	-211.405088
Nuclear repulsion energy	185.958748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3260	5.85
2	A'	3178	3067	35.74
3	A'	3142	3032	19.17
4	A'	3107	2998	29.01
5	A'	3087	2979	18.78
6	A'	2973	2868	99.21
7	A'	1711	1651	13.75
8	A'	1541	1487	4.98
9	A'	1519	1465	3.93
10	A'	1382	1334	19.58
11	A'	1293	1248	11.48
12	A'	1251	1207	0.50
13	A'	1143	1103	1.31
14	A'	1067	1029	8.07
15	A'	937	904	2.40
16	A'	892	861	1.17
17	A'	849	819	2.28
18	A'	721	696	150.08
19	A'	659	636	32.12
20	A'	398	384	4.61
21	A'	169	163	2.12
22	A"	3474	3352	1.35
23	A"	3145	3035	9.56
24	A"	3082	2974	51.88
25	A"	1515	1462	3.35
26	A"	1348	1301	0.02
27	A"	1307	1261	1.37
28	A"	1286	1240	0.10
29	A"	1230	1187	0.91
30	A"	1171	1130	1.65
31	A"	1069	1032	0.05
32	A"	908	876	0.67
33	A"	899	868	2.75
34	A"	772	745	0.55
35	A"	393	379	11.71
36	A"	283	273	40.32

Atom	x (Å)	y (Å)	z (Å)
N1	-1.459	0.783	0.000
H2	-1.850	1.227	0.838
H3	-1.850	1.227	-0.838
C4	0.530	-0.191	-1.095
H5	-0.121	-0.329	-1.960
H6	1.547	0.059	-1.410
C7	0.530	-0.191	1.095
H8	-0.121	-0.329	1.960
H9	1.547	0.059	1.410
C10	0.016	0.812	0.000
H11	0.477	1.812	0.000
C12	0.530	-1.320	0.000
H13	1.367	-2.020	0.000
H14	-0.425	-1.845	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0257	1.0257	2.4707	2.6205	3.3983	2.4707	2.6205	3.3983	1.4749	2.1927	2.8949	3.9807	2.8236
H2	1.0257		1.6755	3.3781	3.6383	4.2374	2.7826	2.5826	3.6376	2.0868	2.5415	3.5857	4.6474	3.4882
H3	1.0257	1.6755		2.7826	2.5826	3.6376	3.3781	3.6383	4.2374	2.0868	2.5415	3.5857	4.6474	3.4882
C4	2.4707	3.3781	2.7826		1.0915	1.0936	2.1899	3.1264	2.7148	1.5714	2.2831	1.5730	2.2903	2.2013
H5	2.6205	3.6383	2.5826	1.0915		1.7993	3.1264	3.9194	3.7798	2.2719	2.9636	2.2906	2.9858	2.4957
H6	3.3983	4.2374	3.6376	1.0936	1.7993		2.7148	3.7798	2.8192	2.2134	2.4905	2.2191	2.5186	3.0825
C7	2.4707	2.7826	3.3781	2.1899	3.1264	2.7148		1.0915	1.0936	1.5714	2.2831	1.5730	2.2903	2.2013
H8	2.6205	2.5826	3.6383	3.1264	3.9194	3.7798	1.0915		1.7993	2.2719	2.9636	2.2906	2.9858	2.4957
H9	3.3983	3.6376	4.2374	2.7148	3.7798	2.8192	1.0936	1.7993		2.2134	2.4905	2.2191	2.5186	3.0825
C10	1.4749	2.0868	2.0868	1.5714	2.2719	2.2134	1.5714	2.2719	2.2134		1.1013	2.1933	3.1380	2.6927
H11	2.1927	2.5415	2.5415	2.2831	2.9636	2.4905	2.2831	2.9636	2.4905	1.1013		3.1324	3.9338	3.7660
C12	2.8949	3.5857	3.5857	1.5730	2.2906	2.2191	1.5730	2.2906	2.2191	2.1933	3.1324		1.0911	1.0898
H13	3.9807	4.6474	4.6474	2.2903	2.9858	2.5186	2.2903	2.9858	2.5186	3.1380	3.9338	1.0911		1.8012
H14	2.8236	3.4882	3.4882	2.2013	2.4957	3.0825	2.2013	2.4957	3.0825	2.6927	3.7660	1.0898	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	108.355	N1	C10	C7	108.355
N1	C10	H11	115.907	H2	N1	H3	109.525
H2	N1	C10	111.873	H3	N1	C10	111.873
C4	C10	C7	88.341	C4	C10	H11	116.238
C4	C12	C7	88.232	C4	C12	H13	117.416
C4	C12	H14	110.203	H5	C4	H6	110.864
H5	C4	C10	115.943	H5	C4	C12	117.420
H6	C4	C10	111.035	H6	C4	C12	111.381
C7	C10	H11	116.238	C7	C12	H13	117.416
C7	C12	H14	110.203	H8	C7	H9	110.864
H8	C7	C10	115.943	H8	C7	C12	117.420
H9	C7	C10	111.035	H9	C7	C12	111.381
C10	C4	C12	88.459	C10	C7	C12	88.459
H13	C12	H14	111.354

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/3-21G

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	-0.643	-0.895
2	H	0.259	0.338
3	H	0.259	0.338
4	C	-0.335	-0.352
5	H	0.182	0.110
6	H	0.182	0.095
7	C	-0.335	-0.352
8	H	0.182	0.110
9	H	0.182	0.095
10	C	-0.103	0.451
11	H	0.151	-0.057
12	C	-0.368	0.073
13	H	0.174	0.022
14	H	0.214	0.024

	x	y	z	Total
	-0.053	1.322	0.000	1.323
CHELPG
AIM
ESP	-0.056	1.330	0.000	1.331

	x	y	z
x	6.885	-0.483	0.000
y	-0.483	6.243	0.000
z	0.000	0.000	6.685

<r²>	114.019
(<r²>)^1/2	10.678

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)