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	hartrees
Energy at 0K	-209.807125
Energy at 298.15K	-209.817656
Nuclear repulsion energy	179.908144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3122	7.55
2	A'	3362	3110	0.05
3	A'	3265	3021	33.64
4	A'	3250	3007	2.65
5	A'	3246	3003	2.36
6	A'	3170	2933	17.37
7	A'	1793	1659	2.24
8	A'	1618	1497	0.07
9	A'	1601	1481	0.20
10	A'	1439	1332	20.02
11	A'	1350	1249	3.58
12	A'	1293	1196	1.20
13	A'	1202	1112	11.11
14	A'	1141	1056	0.26
15	A'	1022	945	11.22
16	A'	966	894	33.84
17	A'	898	831	2.56
18	A'	796	737	1.89
19	A'	667	617	1.29
20	A'	401	371	8.11
21	A'	93	86	0.85
22	A"	3447	3189	27.45
23	A"	3368	3116	1.75
24	A"	3245	3002	5.30
25	A"	1592	1473	0.02
26	A"	1427	1320	0.61
27	A"	1340	1240	0.02
28	A"	1313	1215	0.03
29	A"	1291	1194	0.96
30	A"	1275	1180	0.01
31	A"	1066	987	0.69
32	A"	1008	933	0.00
33	A"	977	904	0.76
34	A"	816	755	0.04
35	A"	345	320	9.72
36	A"	219	202	39.49

Atom	x (Å)	y (Å)	z (Å)
N1	-1.065	1.569	0.000
H2	-0.887	2.240	0.828
H3	-0.887	2.240	-0.828
C4	0.195	-0.452	-1.120
H5	-0.808	-0.569	-1.580
H6	0.963	-0.351	-1.915
C7	0.195	-0.452	1.120
H8	-0.808	-0.569	1.580
H9	0.963	-0.351	1.915
C10	0.195	0.681	0.000
H11	1.156	1.260	0.000
C12	0.484	-1.539	0.000
H13	1.538	-1.887	0.000
H14	-0.190	-2.420	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0801	1.0801	2.6324	2.6708	3.3864	2.6324	2.6708	3.3864	1.5421	2.2422	3.4730	4.3266	4.0844
H2	1.0801		1.6553	3.4944	3.7001	4.2019	2.9162	2.9086	3.3639	2.0704	2.4116	4.1042	4.8571	4.7841
H3	1.0801	1.6553		2.9162	2.9086	3.3639	3.4944	3.7001	4.2019	2.0704	2.4116	4.1042	4.8571	4.7841
C4	2.6324	3.4944	2.9162		1.1098	1.1100	2.2394	2.8824	3.1321	1.5930	2.2603	1.5869	2.2613	2.2968
H5	2.6708	3.7001	2.9086	1.1098		1.8152	2.8824	3.1599	3.9242	2.2502	3.1139	2.2599	3.1204	2.5113
H6	3.3864	4.2019	3.3639	1.1100	1.8152		3.1321	3.9242	3.8305	2.3068	2.5102	2.3041	2.5213	3.0463
C7	2.6324	2.9162	3.4944	2.2394	2.8824	3.1321		1.1098	1.1100	1.5930	2.2603	1.5869	2.2613	2.2968
H8	2.6708	2.9086	3.7001	2.8824	3.1599	3.9242	1.1098		1.8152	2.2502	3.1139	2.2599	3.1204	2.5113
H9	3.3864	3.3639	4.2019	3.1321	3.9242	3.8305	1.1100	1.8152		2.3068	2.5102	2.3041	2.5213	3.0463
C10	1.5421	2.0704	2.0704	1.5930	2.2502	2.3068	1.5930	2.2502	2.3068		1.1217	2.2385	2.8972	3.1249
H11	2.2422	2.4116	2.4116	2.2603	3.1139	2.5102	2.2603	3.1139	2.5102	1.1217		2.8787	3.1698	3.9189
C12	3.4730	4.1042	4.1042	1.5869	2.2599	2.3041	1.5869	2.2599	2.3041	2.2385	2.8787		1.1099	1.1096
H13	4.3266	4.8571	4.8571	2.2613	3.1204	2.5213	2.2613	3.1204	2.5213	2.8972	3.1698	1.1099		1.8089
H14	4.0844	4.7841	4.7841	2.2968	2.5113	3.0463	2.2968	2.5113	3.0463	3.1249	3.9189	1.1096	1.8089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	114.195	N1	C10	C7	114.195
N1	C10	H11	113.712	H2	N1	H3	100.042
H2	N1	C10	102.869	H3	N1	C10	102.869
C4	C10	C7	89.321	C4	C10	H11	111.558
C4	C12	C7	89.758	C4	C12	H13	112.778
C4	C12	H14	115.678	H5	C4	H6	109.714
H5	C4	C10	111.470	H5	C4	C12	112.664
H6	C4	C10	116.026	H6	C4	C12	116.260
C7	C10	H11	111.558	C7	C12	H13	112.778
C7	C12	H14	115.678	H8	C7	H9	109.714
H8	C7	C10	111.470	H8	C7	C12	112.664
H9	C7	C10	116.026	H9	C7	C12	116.260
C10	C4	C12	89.492	C10	C7	C12	89.492
H13	C12	H14	109.182

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: BLYP/STO-3G

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	-0.344
2	H	0.138
3	H	0.138
4	C	-0.137
5	H	0.077
6	H	0.064
7	C	-0.137
8	H	0.077
9	H	0.064
10	C	0.002
11	H	0.054
12	C	-0.133
13	H	0.067
14	H	0.069

	x	y	z	Total
	1.322	0.801	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	3.525	-0.464	0.000
y	-0.464	4.442	0.000
z	0.000	0.000	4.061

<r²>	124.404
(<r²>)^1/2	11.154

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)