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	hartrees
Energy at 0K	-212.563710
Energy at 298.15K	-212.574810
Nuclear repulsion energy	187.602422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3363	0.90
2	A'	3133	3012	51.12
3	A'	3103	2984	17.45
4	A'	3075	2956	36.51
5	A'	3059	2942	19.68
6	A'	2972	2858	91.42
7	A'	1648	1584	21.48
8	A'	1494	1437	4.68
9	A'	1468	1412	2.62
10	A'	1381	1328	22.14
11	A'	1287	1238	6.56
12	A'	1241	1193	1.02
13	A'	1161	1116	8.42
14	A'	1088	1046	7.25
15	A'	970	933	4.96
16	A'	890	856	3.44
17	A'	861	828	75.47
18	A'	815	784	52.45
19	A'	667	641	1.24
20	A'	401	385	4.97
21	A'	152	146	1.08
22	A"	3578	3441	0.31
23	A"	3110	2990	9.73
24	A"	3055	2938	75.51
25	A"	1460	1404	3.63
26	A"	1343	1291	0.05
27	A"	1272	1223	0.42
28	A"	1259	1211	0.38
29	A"	1223	1176	1.01
30	A"	1169	1124	0.46
31	A"	1031	991	0.09
32	A"	952	915	0.56
33	A"	924	889	1.77
34	A"	766	736	0.34
35	A"	390	375	8.35
36	A"	264	254	27.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.417	0.893	0.000
H2	-1.727	1.413	0.813
H3	-1.727	1.413	-0.813
C4	0.501	-0.231	-1.076
H5	-0.158	-0.359	-1.936
H6	1.507	-0.002	-1.430
C7	0.501	-0.231	1.076
H8	-0.158	-0.359	1.936
H9	1.507	-0.002	1.430
C10	0.034	0.775	0.000
H11	0.555	1.742	0.000
C12	0.501	-1.338	0.000
H13	1.335	-2.039	0.000
H14	-0.433	-1.899	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0135	1.0135	2.4699	2.6277	3.3761	2.4699	2.6277	3.3761	1.4564	2.1475	2.9421	4.0217	2.9598
H2	1.0135		1.6258	3.3517	3.6280	4.1823	2.7812	2.6203	3.5836	2.0419	2.4450	3.6320	4.6856	3.6469
H3	1.0135	1.6258		2.7812	2.6203	3.5836	3.3517	3.6280	4.1823	2.0419	2.4450	3.6320	4.6856	3.6469
C4	2.4699	3.3517	2.7812		1.0908	1.0911	2.1522	3.0862	2.7103	1.5456	2.2481	1.5437	2.2635	2.1929
H5	2.6277	3.6280	2.6203	1.0908		1.7762	3.0862	3.8729	3.7724	2.2526	2.9448	2.2675	2.9666	2.4889
H6	3.3761	4.1823	3.5836	1.0911	1.7762		2.7103	3.7724	2.8600	2.1951	2.4478	2.2006	2.4948	3.0666
C7	2.4699	2.7812	3.3517	2.1522	3.0862	2.7103		1.0908	1.0911	1.5456	2.2481	1.5437	2.2635	2.1929
H8	2.6277	2.6203	3.6280	3.0862	3.8729	3.7724	1.0908		1.7762	2.2526	2.9448	2.2675	2.9666	2.4889
H9	3.3761	3.5836	4.1823	2.7103	3.7724	2.8600	1.0911	1.7762		2.1951	2.4478	2.2006	2.4948	3.0666
C10	1.4564	2.0419	2.0419	1.5456	2.2526	2.1951	1.5456	2.2526	2.1951		1.0978	2.1644	3.1008	2.7143
H11	2.1475	2.4450	2.4450	2.2481	2.9448	2.4478	2.2481	2.9448	2.4478	1.0978		3.0804	3.8606	3.7719
C12	2.9421	3.6320	3.6320	1.5437	2.2675	2.2006	1.5437	2.2675	2.2006	2.1644	3.0804		1.0900	1.0887
H13	4.0217	4.6856	4.6856	2.2635	2.9666	2.4948	2.2635	2.9666	2.4948	3.1008	3.8606	1.0900		1.7736
H14	2.9598	3.6469	3.6469	2.1929	2.4889	3.0666	2.1929	2.4889	3.0666	2.7143	3.7719	1.0887	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.689	N1	C10	C7	110.689
N1	C10	H11	113.705	H2	N1	H3	106.667
H2	N1	C10	110.241	H3	N1	C10	110.241
C4	C10	C7	88.249	C4	C10	H11	115.475
C4	C12	C7	88.384	C4	C12	H13	117.466
C4	C12	H14	111.652	H5	C4	H6	108.986
H5	C4	C10	116.326	H5	C4	C12	117.757
H6	C4	C10	111.552	H6	C4	C12	112.127
C7	C10	H11	115.475	C7	C12	H13	117.466
C7	C12	H14	111.652	H8	C7	H9	108.986
H8	C7	C10	116.326	H8	C7	C12	117.757
H9	C7	C10	111.552	H9	C7	C12	112.127
C10	C4	C12	88.951	C10	C7	C12	88.951
H13	C12	H14	108.995

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3PW91/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	-0.330
2	H	0.125
3	H	0.125
4	C	-0.160
5	H	0.080
6	H	0.079
7	C	-0.160
8	H	0.080
9	H	0.079
10	C	0.000
11	H	0.071
12	C	-0.157
13	H	0.085
14	H	0.084

<r²>	113.607
(<r²>)^1/2	10.659

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)