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	hartrees
Energy at 0K	-211.059862
Energy at 298.15K	-211.071135
Nuclear repulsion energy	186.565750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3397	0.30
2	A'	3322	2989	123.13
3	A'	3292	2962	17.71
4	A'	3257	2931	44.43
5	A'	3234	2911	71.21
6	A'	3177	2859	100.39
7	A'	1828	1645	47.52
8	A'	1652	1486	4.16
9	A'	1628	1465	3.02
10	A'	1520	1368	29.30
11	A'	1438	1294	5.54
12	A'	1357	1221	1.26
13	A'	1282	1154	10.12
14	A'	1172	1054	11.81
15	A'	1025	922	0.39
16	A'	957	861	4.95
17	A'	898	808	9.63
18	A'	773	696	44.49
19	A'	696	627	224.34
20	A'	438	394	8.17
21	A'	130	117	1.05
22	A"	3898	3508	3.97
23	A"	3298	2968	15.96
24	A"	3232	2909	115.24
25	A"	1623	1461	5.52
26	A"	1473	1326	2.03
27	A"	1430	1287	0.14
28	A"	1395	1255	2.37
29	A"	1330	1197	2.58
30	A"	1284	1156	0.36
31	A"	1120	1008	0.06
32	A"	1028	925	1.70
33	A"	991	892	4.77
34	A"	850	765	0.05
35	A"	420	378	6.24
36	A"	259	234	39.86

Atom	x (Å)	y (Å)	z (Å)
N1	-1.362	1.025	0.000
H2	-1.727	1.441	0.832
H3	-1.727	1.441	-0.832
C4	0.474	-0.265	-1.089
H5	-0.227	-0.380	-1.905
H6	1.460	-0.079	-1.496
C7	0.474	-0.265	1.089
H8	-0.227	-0.380	1.905
H9	1.460	-0.079	1.496
C10	0.076	0.772	0.000
H11	0.663	1.687	0.000
C12	0.474	-1.378	0.000
H13	1.315	-2.058	0.000
H14	-0.440	-1.954	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		0.9991	0.9991	2.4945	2.6256	3.3800	2.4945	2.6256	3.3800	1.4609	2.1309	3.0243	4.0834	3.1186
H2	0.9991		1.6644	3.3830	3.6136	4.2295	2.7963	2.5919	3.5927	2.0956	2.5428	3.6716	4.7103	3.7245
H3	0.9991	1.6644		2.7963	2.5919	3.5927	3.3830	3.6136	4.2295	2.0956	2.5428	3.6716	4.7103	3.7245
C4	2.4945	3.3830	2.7963		1.0814	1.0833	2.1783	3.0770	2.7736	1.5556	2.2435	1.5571	2.2600	2.2077
H5	2.6256	3.6136	2.5919	1.0814		1.7617	3.0770	3.8097	3.8086	2.2469	2.9487	2.2615	2.9698	2.4799
H6	3.3800	4.2295	3.5927	1.0833	1.7617		2.7736	3.8086	2.9929	2.2086	2.4480	2.2136	2.4853	3.0606
C7	2.4945	2.7963	3.3830	2.1783	3.0770	2.7736		1.0814	1.0833	1.5556	2.2435	1.5571	2.2600	2.2077
H8	2.6256	2.5919	3.6136	3.0770	3.8097	3.8086	1.0814		1.7617	2.2469	2.9487	2.2615	2.9698	2.4799
H9	3.3800	3.5927	4.2295	2.7736	3.8086	2.9929	1.0833	1.7617		2.2086	2.4480	2.2136	2.4853	3.0606
C10	1.4609	2.0956	2.0956	1.5556	2.2469	2.2086	1.5556	2.2469	2.2086		1.0871	2.1863	3.0890	2.7745
H11	2.1309	2.5428	2.5428	2.2435	2.9487	2.4480	2.2435	2.9487	2.4480	1.0871		3.0708	3.8011	3.8046
C12	3.0243	3.6716	3.6716	1.5571	2.2615	2.2136	1.5571	2.2615	2.2136	2.1863	3.0708		1.0818	1.0805
H13	4.0834	4.7103	4.7103	2.2600	2.9698	2.4853	2.2600	2.9698	2.4853	3.0890	3.8011	1.0818		1.7587
H14	3.1186	3.7245	3.7245	2.2077	2.4799	3.0606	2.2077	2.4799	3.0606	2.7745	3.8046	1.0805	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	111.540	N1	C10	C7	111.540
N1	C10	H11	112.686	H2	N1	H3	112.808
H2	N1	C10	115.563	H3	N1	C10	115.563
C4	C10	C7	88.881	C4	C10	H11	115.048
C4	C12	C7	88.772	C4	C12	H13	116.686
C4	C12	H14	112.395	H5	C4	H6	108.942
H5	C4	C10	115.705	H5	C4	C12	116.836
H6	C4	C10	112.401	H6	C4	C12	112.702
C7	C10	H11	115.048	C7	C12	H13	116.686
C7	C12	H14	112.395	H8	C7	H9	108.942
H8	C7	C10	115.705	H8	C7	C12	116.836
H9	C7	C10	112.401	H9	C7	C12	112.702
C10	C4	C12	89.239	C10	C7	C12	89.239
H13	C12	H14	108.850

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: HF/LANL2DZ

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	-0.787
2	H	0.303
3	H	0.303
4	C	-0.369
5	H	0.181
6	H	0.168
7	C	-0.369
8	H	0.181
9	H	0.168
10	C	0.021
11	H	0.173
12	C	-0.337
13	H	0.179
14	H	0.187

	x	y	z	Total
	0.359	1.166	0.000	1.220
CHELPG
AIM
ESP

	x	y	z
x	6.469	-0.473	0.000
y	-0.473	6.550	0.000
z	0.000	0.000	6.875

<r²>	115.548
(<r²>)^1/2	10.749

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)