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	hartrees
Energy at 0K	-212.465221
Energy at 298.15K	-212.476346
Nuclear repulsion energy	188.019174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3378	0.74
2	A'	3163	3026	44.72
3	A'	3130	2994	26.59
4	A'	3097	2963	41.29
5	A'	3078	2944	19.23
6	A'	2994	2864	97.12
7	A'	1656	1585	31.48
8	A'	1500	1435	5.70
9	A'	1470	1406	3.11
10	A'	1383	1323	30.81
11	A'	1294	1238	8.49
12	A'	1243	1189	1.08
13	A'	1165	1114	8.57
14	A'	1091	1043	7.27
15	A'	975	933	3.02
16	A'	899	860	3.29
17	A'	869	832	59.48
18	A'	809	774	91.23
19	A'	660	631	3.01
20	A'	398	381	5.01
21	A'	173	165	1.37
22	A"	3626	3468	1.36
23	A"	3134	2998	9.67
24	A"	3074	2940	82.92
25	A"	1463	1399	2.93
26	A"	1345	1286	0.02
27	A"	1273	1218	1.14
28	A"	1258	1204	0.16
29	A"	1221	1168	1.08
30	A"	1162	1112	0.50
31	A"	1030	986	0.07
32	A"	962	920	0.97
33	A"	934	893	2.04
34	A"	773	739	0.75
35	A"	390	373	11.75
36	A"	278	266	29.59

Atom	x (Å)	y (Å)	z (Å)
N1	-1.446	0.811	0.000
H2	-1.797	1.299	0.817
H3	-1.797	1.299	-0.817
C4	0.522	-0.203	-1.071
H5	-0.109	-0.339	-1.954
H6	1.535	0.054	-1.392
C7	0.522	-0.203	1.071
H8	-0.109	-0.339	1.954
H9	1.535	0.054	1.392
C10	0.009	0.782	0.000
H11	0.473	1.780	0.000
C12	0.522	-1.311	0.000
H13	1.354	-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		1.0145	1.0145	2.4595	2.6322	3.3764	2.4595	2.6322	3.3764	1.4556	2.1492	2.8943	3.9809	2.8630
H2	1.0145		1.6345	3.3469	3.6350	4.1881	2.7747	2.6127	3.6038	2.0493	2.4603	3.5859	4.6481	3.5431
H3	1.0145	1.6345		2.7747	2.6127	3.6038	3.3469	3.6350	4.1881	2.0493	2.4603	3.5859	4.6481	3.5431
C4	2.4595	3.3469	2.7747		1.0933	1.0933	2.1429	3.0933	2.6764	1.5429	2.2539	1.5415	2.2666	2.1876
H5	2.6322	3.6350	2.6127	1.0933		1.7813	3.0933	3.9074	3.7490	2.2558	2.9404	2.2713	2.9626	2.4959
H6	3.3764	4.1881	3.6038	1.0933	1.7813		2.6764	3.7490	2.7849	2.1903	2.4589	2.1972	2.5032	3.0704
C7	2.4595	2.7747	3.3469	2.1429	3.0933	2.6764		1.0933	1.0933	1.5429	2.2539	1.5415	2.2666	2.1876
H8	2.6322	2.6127	3.6350	3.0933	3.9074	3.7490	1.0933		1.7813	2.2558	2.9404	2.2713	2.9626	2.4959
H9	3.3764	3.6038	4.1881	2.6764	3.7490	2.7849	1.0933	1.7813		2.1903	2.4589	2.1972	2.5032	3.0704
C10	1.4556	2.0493	2.0493	1.5429	2.2558	2.1903	1.5429	2.2558	2.1903		1.1000	2.1548	3.1067	2.6779
H11	2.1492	2.4603	2.4603	2.2539	2.9404	2.4589	2.2539	2.9404	2.4589	1.1000		3.0910	3.8991	3.7487
C12	2.8943	3.5859	3.5859	1.5415	2.2713	2.1972	1.5415	2.2713	2.1972	2.1548	3.0910		1.0922	1.0906
H13	3.9809	4.6481	4.6481	2.2666	2.9626	2.5032	2.2666	2.9626	2.5032	3.1067	3.8991	1.0922		1.7804
H14	2.8630	3.5431	3.5431	2.1876	2.4959	3.0704	2.1876	2.4959	3.0704	2.6779	3.7487	1.0906	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.186	N1	C10	C7	110.186
N1	C10	H11	113.765	H2	N1	H3	107.336
H2	N1	C10	110.858	H3	N1	C10	110.858
C4	C10	C7	87.967	C4	C10	H11	116.028
C4	C12	C7	88.064	C4	C12	H13	117.762
C4	C12	H14	111.276	H5	C4	H6	109.105
H5	C4	C10	116.643	H5	C4	C12	118.096
H6	C4	C10	111.234	H6	C4	C12	111.881
C7	C10	H11	116.028	C7	C12	H13	117.762
C7	C12	H14	111.276	H8	C7	H9	109.105
H8	C7	C10	116.643	H8	C7	C12	118.096
H9	C7	C10	111.234	H9	C7	C12	111.881
C10	C4	C12	88.634	C10	C7	C12	88.634
H13	C12	H14	109.305

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B1B95/6-31+G**

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	-0.625
2	H	0.288
3	H	0.288
4	C	-0.455
5	H	0.151
6	H	0.154
7	C	-0.455
8	H	0.151
9	H	0.154
10	C	-0.006
11	H	0.128
12	C	-0.095
13	H	0.146
14	H	0.176

	x	y	z	Total
	0.276	1.249	0.000	1.279
CHELPG
AIM
ESP

	x	y	z
x	7.963	-0.385	0.000
y	-0.385	8.014	0.000
z	0.000	0.000	7.968

<r²>	112.934
(<r²>)^1/2	10.627

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)