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	hartrees
Energy at 0K	-212.577123
Energy at 298.15K	-212.588216
HF Energy	-212.577123
Nuclear repulsion energy	187.667340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3378	0.92
2	A'	3158	3021	55.48
3	A'	3130	2994	16.27
4	A'	3098	2964	33.81
5	A'	3083	2949	22.63
6	A'	3012	2882	78.12
7	A'	1659	1587	26.33
8	A'	1506	1441	5.17
9	A'	1475	1411	3.49
10	A'	1404	1343	25.43
11	A'	1300	1243	7.14
12	A'	1253	1198	1.12
13	A'	1172	1122	7.73
14	A'	1093	1046	7.18
15	A'	971	928	3.12
16	A'	897	858	2.09
17	A'	862	825	59.74
18	A'	810	775	65.60
19	A'	674	644	1.77
20	A'	401	384	5.25
21	A'	137	131	0.92
22	A"	3613	3456	1.49
23	A"	3136	3000	9.20
24	A"	3079	2946	75.56
25	A"	1463	1399	4.48
26	A"	1352	1293	0.01
27	A"	1282	1226	0.51
28	A"	1272	1217	0.45
29	A"	1234	1180	0.97
30	A"	1176	1125	0.29
31	A"	1041	996	0.03
32	A"	956	914	0.38
33	A"	931	890	2.12
34	A"	765	732	0.33
35	A"	392	375	7.62
36	A"	262	250	26.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.405	0.913	0.000
H2	-1.709	1.437	0.812
H3	-1.709	1.437	-0.812
C4	0.492	-0.239	-1.077
H5	-0.167	-0.359	-1.937
H6	1.501	-0.024	-1.428
C7	0.492	-0.239	1.077
H8	-0.167	-0.359	1.937
H9	1.501	-0.024	1.428
C10	0.047	0.775	0.000
H11	0.570	1.737	0.000
C12	0.492	-1.346	0.000
H13	1.320	-2.053	0.000
H14	-0.446	-1.894	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0128	1.0128	2.4674	2.6275	3.3708	2.4674	2.6275	3.3708	1.4592	2.1408	2.9501	4.0278	2.9668
H2	1.0128		1.6241	3.3497	3.6275	4.1773	2.7787	2.6205	3.5794	2.0445	2.4379	3.6394	4.6913	3.6538
H3	1.0128	1.6241		2.7787	2.6205	3.5794	3.3497	3.6275	4.1773	2.0445	2.4379	3.6394	4.6913	3.6538
C4	2.4674	3.3497	2.7787		1.0897	1.0893	2.1542	3.0875	2.7089	1.5449	2.2520	1.5444	2.2660	2.1862
H5	2.6275	3.6275	2.6205	1.0897		1.7753	3.0875	3.8738	3.7700	2.2546	2.9475	2.2715	2.9716	2.4873
H6	3.3708	4.1773	3.5794	1.0893	1.7753		2.7089	3.7700	2.8555	2.1886	2.4506	2.1916	2.4873	3.0537
C7	2.4674	2.7787	3.3497	2.1542	3.0875	2.7089		1.0897	1.0893	1.5449	2.2520	1.5444	2.2660	2.1862
H8	2.6275	2.6205	3.6275	3.0875	3.8738	3.7700	1.0897		1.7753	2.2546	2.9475	2.2715	2.9716	2.4873
H9	3.3708	3.5794	4.1773	2.7089	3.7700	2.8555	1.0893	1.7753		2.1886	2.4506	2.1916	2.4873	3.0537
C10	1.4592	2.0445	2.0445	1.5449	2.2546	2.1886	1.5449	2.2546	2.1886		1.0950	2.1672	3.1011	2.7145
H11	2.1408	2.4379	2.4379	2.2520	2.9475	2.4506	2.2520	2.9475	2.4506	1.0950		3.0840	3.8632	3.7708
C12	2.9501	3.6394	3.6394	1.5444	2.2715	2.1916	1.5444	2.2715	2.1916	2.1672	3.0840		1.0886	1.0863
H13	4.0278	4.6913	4.6913	2.2660	2.9716	2.4873	2.2660	2.9716	2.4873	3.1011	3.8632	1.0886		1.7729
H14	2.9668	3.6538	3.6538	2.1862	2.4873	3.0537	2.1862	2.4873	3.0537	2.7145	3.7708	1.0863	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.408	N1	C10	C7	110.408
N1	C10	H11	113.123	H2	N1	H3	106.613
H2	N1	C10	110.291	H3	N1	C10	110.291
C4	C10	C7	88.406	C4	C10	H11	116.046
C4	C12	C7	88.443	C4	C12	H13	117.728
C4	C12	H14	111.209	H5	C4	H6	109.119
H5	C4	C10	116.627	H5	C4	C12	118.127
H6	C4	C10	111.189	H6	C4	C12	111.469
C7	C10	H11	116.046	C7	C12	H13	117.728
C7	C12	H14	111.209	H8	C7	H9	109.119
H8	C7	C10	116.627	H8	C7	C12	118.127
H9	C7	C10	111.189	H9	C7	C12	111.469
C10	C4	C12	89.096	C10	C7	C12	89.096
H13	C12	H14	109.198

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: wB97X-D/aug-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
1	N	-0.519
2	H	0.043
3	H	0.043
4	C	-0.822
5	H	0.338
6	H	0.198
7	C	-0.822
8	H	0.338
9	H	0.198
10	C	0.549
11	H	0.368
12	C	-0.454
13	H	0.327
14	H	0.217

	x	y	z	Total
	0.369	1.147	0.000	1.205
CHELPG
AIM
ESP

	x	y	z
x	8.333	-0.487	0.000
y	-0.487	8.551	0.000
z	0.000	0.000	8.403

<r²>	113.690
(<r²>)^1/2	10.663

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)