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	hartrees
Energy at 0K	-212.543127
Energy at 298.15K	-212.554245
Nuclear repulsion energy	187.272090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3374	1.28
2	A'	3164	3032	53.28
3	A'	3136	3005	18.17
4	A'	3099	2970	37.65
5	A'	3083	2954	21.64
6	A'	3003	2878	86.80
7	A'	1642	1574	24.12
8	A'	1494	1431	5.72
9	A'	1463	1402	2.91
10	A'	1383	1325	26.80
11	A'	1285	1231	5.94
12	A'	1241	1189	1.15
13	A'	1167	1119	7.65
14	A'	1096	1050	6.14
15	A'	978	937	3.02
16	A'	895	858	2.27
17	A'	864	828	62.61
18	A'	811	778	60.03
19	A'	670	642	1.41
20	A'	403	386	5.17
21	A'	153	147	1.10
22	A"	3607	3457	0.91
23	A"	3142	3011	9.32
24	A"	3079	2951	79.22
25	A"	1455	1395	4.04
26	A"	1343	1287	0.01
27	A"	1265	1212	0.77
28	A"	1249	1197	0.05
29	A"	1222	1171	0.91
30	A"	1167	1119	0.25
31	A"	1028	985	0.08
32	A"	964	924	0.56
33	A"	933	894	1.77
34	A"	767	735	0.37
35	A"	392	376	8.35
36	A"	266	255	25.71

Atom	x (Å)	y (Å)	z (Å)
N1	-1.414	0.900	0.000
H2	-1.726	1.420	0.815
H3	-1.726	1.420	-0.815
C4	0.499	-0.234	-1.078
H5	-0.166	-0.360	-1.941
H6	1.510	-0.004	-1.434
C7	0.499	-0.234	1.078
H8	-0.166	-0.360	1.941
H9	1.510	-0.004	1.434
C10	0.037	0.775	0.000
H11	0.564	1.744	0.000
C12	0.499	-1.342	0.000
H13	1.339	-2.045	0.000
H14	-0.439	-1.906	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0157	1.0157	2.4709	2.6294	3.3802	2.4709	2.6294	3.3802	1.4563	2.1508	2.9469	4.0315	2.9709
H2	1.0157		1.6294	3.3566	3.6330	4.1905	2.7848	2.6217	3.5900	2.0466	2.4524	3.6390	4.6976	3.6588
H3	1.0157	1.6294		2.7848	2.6217	3.5900	3.3566	3.6330	4.1905	2.0466	2.4524	3.6390	4.6976	3.6588
C4	2.4709	3.3566	2.7848		1.0966	1.0968	2.1552	3.0933	2.7172	1.5468	2.2537	1.5455	2.2689	2.1994
H5	2.6294	3.6330	2.6217	1.0966		1.7868	3.0933	3.8818	3.7848	2.2577	2.9545	2.2742	2.9783	2.4965
H6	3.3802	4.1905	3.5900	1.0968	1.7868		2.7172	3.7848	2.8677	2.1988	2.4515	2.2063	2.4999	3.0777
C7	2.4709	2.7848	3.3566	2.1552	3.0933	2.7172		1.0966	1.0968	1.5468	2.2537	1.5455	2.2689	2.1994
H8	2.6294	2.6217	3.6330	3.0933	3.8818	3.7848	1.0966		1.7868	2.2577	2.9545	2.2742	2.9783	2.4965
H9	3.3802	3.5900	4.1905	2.7172	3.7848	2.8677	1.0968	1.7868		2.1988	2.4515	2.2063	2.4999	3.0777
C10	1.4563	2.0466	2.0466	1.5468	2.2577	2.1988	1.5468	2.2577	2.1988		1.1033	2.1668	3.1064	2.7234
H11	2.1508	2.4524	2.4524	2.2537	2.9545	2.4515	2.2537	2.9545	2.4515	1.1033		3.0869	3.8680	3.7860
C12	2.9469	3.6390	3.6390	1.5455	2.2742	2.2063	1.5455	2.2742	2.2063	2.1668	3.0869		1.0958	1.0945
H13	4.0315	4.6976	4.6976	2.2689	2.9783	2.4999	2.2689	2.9783	2.4999	3.1064	3.8680	1.0958		1.7833
H14	2.9709	3.6588	3.6588	2.1994	2.4965	3.0777	2.1994	2.4965	3.0777	2.7234	3.7860	1.0945	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.691	N1	C10	C7	110.691
N1	C10	H11	113.623	H2	N1	H3	106.653
H2	N1	C10	110.495	H3	N1	C10	110.495
C4	C10	C7	88.318	C4	C10	H11	115.496
C4	C12	C7	88.411	C4	C12	H13	117.394
C4	C12	H14	111.701	H5	C4	H6	109.096
H5	C4	C10	116.277	H5	C4	C12	117.797
H6	C4	C10	111.418	H6	C4	C12	112.111
C7	C10	H11	115.496	C7	C12	H13	117.394
C7	C12	H14	111.701	H8	C7	H9	109.096
H8	C7	C10	116.277	H8	C7	C12	117.797
H9	C7	C10	111.418	H9	C7	C12	112.111
C10	C4	C12	88.963	C10	C7	C12	88.963
H13	C12	H14	109.018

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.283
2	H	-0.038
3	H	-0.038
4	C	0.831
5	H	-0.356
6	H	-0.349
7	C	0.831
8	H	-0.356
9	H	-0.349
10	C	0.551
11	H	-0.389
12	C	0.670
13	H	-0.381
14	H	-0.343

	x	y	z	Total
	0.355	1.138	0.000	1.193
CHELPG
AIM
ESP

	x	y	z
x	8.432	-0.524	0.000
y	-0.524	8.654	0.000
z	0.000	0.000	8.517

<r²>	114.133
(<r²>)^1/2	10.683

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)