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	hartrees
Energy at 0K	-212.312264
Energy at 298.15K	-212.323275
Nuclear repulsion energy	186.437594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3376	3341	9.06
2	A'	3065	3033	59.67
3	A'	3031	2999	28.71
4	A'	3003	2972	43.90
5	A'	2985	2954	18.84
6	A'	2877	2847	119.42
7	A'	1659	1642	28.76
8	A'	1464	1448	4.83
9	A'	1438	1423	3.12
10	A'	1342	1328	19.03
11	A'	1247	1234	8.49
12	A'	1211	1199	0.66
13	A'	1127	1116	6.89
14	A'	1067	1056	7.53
15	A'	955	945	9.35
16	A'	872	863	7.42
17	A'	848	839	93.81
18	A'	805	797	34.78
19	A'	649	643	1.16
20	A'	394	390	5.11
21	A'	157	156	1.47
22	A"	3455	3419	1.65
23	A"	3036	3004	9.79
24	A"	2981	2950	89.93
25	A"	1431	1416	4.08
26	A"	1315	1302	0.00
27	A"	1240	1227	0.80
28	A"	1220	1207	0.02
29	A"	1195	1182	0.75
30	A"	1134	1122	1.25
31	A"	1012	1001	0.30
32	A"	931	922	0.75
33	A"	903	894	1.96
34	A"	751	743	0.59
35	A"	383	379	12.25
36	A"	279	276	34.19

Atom	x (Å)	y (Å)	z (Å)
N1	-1.437	0.865	0.000
H2	-1.745	1.399	0.819
H3	-1.745	1.399	-0.819
C4	0.510	-0.224	-1.083
H5	-0.149	-0.356	-1.955
H6	1.526	0.016	-1.434
C7	0.510	-0.224	1.083
H8	-0.149	-0.356	1.955
H9	1.526	0.016	1.434
C10	0.028	0.785	0.000
H11	0.538	1.771	0.000
C12	0.510	-1.337	0.000
H13	1.348	-2.049	0.000
H14	-0.436	-1.895	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0250	1.0250	2.4790	2.6401	3.3990	2.4790	2.6401	3.3990	1.4668	2.1727	2.9389	4.0310	2.9359
H2	1.0250		1.6383	3.3662	3.6496	4.2054	2.7899	2.6294	3.6036	2.0470	2.4538	3.6384	4.7038	3.6377
H3	1.0250	1.6383		2.7899	2.6294	3.6036	3.3662	3.6496	4.2054	2.0470	2.4538	3.6384	4.7038	3.6377
C4	2.4790	3.3662	2.7899		1.1013	1.1014	2.1652	3.1111	2.7247	1.5560	2.2696	1.5529	2.2820	2.2046
H5	2.6401	3.6496	2.6294	1.1013		1.7929	3.1111	3.9101	3.7987	2.2704	2.9694	2.2846	2.9887	2.5048
H6	3.3990	4.2054	3.6036	1.1014	1.7929		2.7247	3.7987	2.8684	2.2116	2.4724	2.2178	2.5202	3.0913
C7	2.4790	2.7899	3.3662	2.1652	3.1111	2.7247		1.1013	1.1014	1.5560	2.2696	1.5529	2.2820	2.2046
H8	2.6401	2.6294	3.6496	3.1111	3.9101	3.7987	1.1013		1.7929	2.2704	2.9694	2.2846	2.9887	2.5048
H9	3.3990	3.6036	4.2054	2.7247	3.7987	2.8684	1.1014	1.7929		2.2116	2.4724	2.2178	2.5202	3.0913
C10	1.4668	2.0470	2.0470	1.5560	2.2704	2.2116	1.5560	2.2704	2.2116		1.1103	2.1758	3.1264	2.7198
H11	2.1727	2.4538	2.4538	2.2696	2.9694	2.4724	2.2696	2.9694	2.4724	1.1103		3.1080	3.9049	3.7933
C12	2.9389	3.6384	3.6384	1.5529	2.2846	2.2178	1.5529	2.2846	2.2178	2.1758	3.1080		1.1002	1.0982
H13	4.0310	4.7038	4.7038	2.2820	2.9887	2.5202	2.2820	2.9887	2.5202	3.1264	3.9049	1.1002		1.7912
H14	2.9359	3.6377	3.6377	2.2046	2.5048	3.0913	2.2046	2.5048	3.0913	2.7198	3.7933	1.0982	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.156	N1	C10	C7	110.156
N1	C10	H11	114.222	H2	N1	H3	106.095
H2	N1	C10	109.182	H3	N1	C10	109.182
C4	C10	C7	88.177	C4	C10	H11	115.681
C4	C12	C7	88.397	C4	C12	H13	117.647
C4	C12	H14	111.364	H5	C4	H6	108.971
H5	C4	C10	116.340	H5	C4	C12	117.794
H6	C4	C10	111.521	H6	C4	C12	112.232
C7	C10	H11	115.681	C7	C12	H13	117.647
C7	C12	H14	111.364	H8	C7	H9	108.971
H8	C7	C10	116.340	H8	C7	C12	117.794
H9	C7	C10	111.521	H9	C7	C12	112.232
C10	C4	C12	88.832	C10	C7	C12	88.832
H13	C12	H14	109.127

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: PBEPBE/6-311G*

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	-0.733
2	H	0.311
3	H	0.311
4	C	-0.400
5	H	0.206
6	H	0.206
7	C	-0.400
8	H	0.206
9	H	0.206
10	C	-0.125
11	H	0.187
12	C	-0.402
13	H	0.207
14	H	0.222

	x	y	z	Total
	0.195	1.318	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	7.872	-0.593	0.000
y	-0.593	7.785	0.000
z	0.000	0.000	7.920

<r²>	114.702
(<r²>)^1/2	10.710

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)