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	hartrees
Energy at 0K	-212.285732
Energy at 298.15K	-212.296686
Nuclear repulsion energy	186.353768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3388	3354	3.12
2	A'	3077	3045	44.83
3	A'	3046	3015	17.96
4	A'	3012	2981	34.30
5	A'	2995	2965	13.80
6	A'	2888	2858	95.40
7	A'	1603	1586	14.89
8	A'	1444	1429	3.97
9	A'	1420	1406	2.00
10	A'	1335	1321	23.57
11	A'	1242	1229	3.24
12	A'	1203	1190	0.88
13	A'	1123	1112	5.88
14	A'	1066	1055	8.65
15	A'	956	946	9.50
16	A'	870	861	7.94
17	A'	838	830	75.15
18	A'	804	796	33.96
19	A'	640	633	0.84
20	A'	386	382	4.65
21	A'	154	152	1.27
22	A"	3471	3435	0.08
23	A"	3052	3020	7.32
24	A"	2991	2961	69.67
25	A"	1411	1396	1.39
26	A"	1305	1292	0.28
27	A"	1229	1217	0.20
28	A"	1213	1200	0.13
29	A"	1189	1176	0.41
30	A"	1128	1117	0.89
31	A"	999	989	0.27
32	A"	931	922	0.48
33	A"	901	892	1.22
34	A"	742	734	0.85
35	A"	376	373	8.23
36	A"	265	263	25.85

Atom	x (Å)	y (Å)	z (Å)
N1	-1.440	0.860	0.000
H2	-1.747	1.399	0.816
H3	-1.747	1.399	-0.816
C4	0.512	-0.222	-1.083
H5	-0.143	-0.354	-1.959
H6	1.529	0.021	-1.429
C7	0.512	-0.222	1.083
H8	-0.143	-0.354	1.959
H9	1.529	0.021	1.429
C10	0.024	0.785	0.000
H11	0.532	1.772	0.000
C12	0.512	-1.337	0.000
H13	1.349	-2.050	0.000
H14	-0.435	-1.895	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0252	1.0252	2.4809	2.6449	3.4004	2.4809	2.6449	3.4004	1.4664	2.1732	2.9385	4.0310	2.9322
H2	1.0252		1.6320	3.3672	3.6537	4.2038	2.7932	2.6371	3.6066	2.0445	2.4493	3.6404	4.7064	3.6383
H3	1.0252	1.6320		2.7932	2.6371	3.6066	3.3672	3.6537	4.2038	2.0445	2.4493	3.6404	4.7064	3.6383
C4	2.4809	3.3672	2.7932		1.1013	1.1015	2.1667	3.1149	2.7213	1.5575	2.2695	1.5543	2.2840	2.2064
H5	2.6449	3.6537	2.6371	1.1013		1.7935	3.1149	3.9182	3.7967	2.2724	2.9689	2.2873	2.9901	2.5094
H6	3.4004	4.2038	3.6066	1.1015	1.7935		2.7213	3.7967	2.8580	2.2115	2.4703	2.2180	2.5226	3.0935
C7	2.4809	2.7932	3.3672	2.1667	3.1149	2.7213		1.1013	1.1015	1.5575	2.2695	1.5543	2.2840	2.2064
H8	2.6449	2.6371	3.6537	3.1149	3.9182	3.7967	1.1013		1.7935	2.2724	2.9689	2.2873	2.9901	2.5094
H9	3.4004	3.6066	4.2038	2.7213	3.7967	2.8580	1.1015	1.7935		2.2115	2.4703	2.2180	2.5226	3.0935
C10	1.4664	2.0445	2.0445	1.5575	2.2724	2.2115	1.5575	2.2724	2.2115		1.1101	2.1769	3.1295	2.7189
H11	2.1732	2.4493	2.4493	2.2695	2.9689	2.4703	2.2695	2.9689	2.4703	1.1101		3.1088	3.9086	3.7923
C12	2.9385	3.6404	3.6404	1.5543	2.2873	2.2180	1.5543	2.2873	2.2180	2.1769	3.1088		1.1002	1.0992
H13	4.0310	4.7064	4.7064	2.2840	2.9901	2.5226	2.2840	2.9901	2.5226	3.1295	3.9086	1.1002		1.7912
H14	2.9322	3.6383	3.6383	2.2064	2.5094	3.0935	2.2064	2.5094	3.0935	2.7189	3.7923	1.0992	1.7912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.221	N1	C10	C7	110.221
N1	C10	H11	114.311	H2	N1	H3	105.498
H2	N1	C10	108.996	H3	N1	C10	108.996
C4	C10	C7	88.147	C4	C10	H11	115.576
C4	C12	C7	88.375	C4	C12	H13	117.714
C4	C12	H14	111.352	H5	C4	H6	109.012
H5	C4	C10	116.399	H5	C4	C12	117.925
H6	C4	C10	111.393	H6	C4	C12	112.141
C7	C10	H11	115.576	C7	C12	H13	117.714
C7	C12	H14	111.352	H8	C7	H9	109.012
H8	C7	C10	116.399	H8	C7	C12	117.925
H9	C7	C10	111.393	H9	C7	C12	112.141
C10	C4	C12	88.789	C10	C7	C12	88.789
H13	C12	H14	109.051

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.509
2	H	0.226
3	H	0.226
4	C	-0.216
5	H	0.102
6	H	0.105
7	C	-0.216
8	H	0.102
9	H	0.105
10	C	0.008
11	H	0.055
12	C	-0.212
13	H	0.101
14	H	0.125

	x	y	z	Total
	0.168	1.138	0.000	1.150
CHELPG
AIM
ESP

	x	y	z
x	7.592	-0.624	0.000
y	-0.624	7.384	0.000
z	0.000	0.000	7.509

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)