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	hartrees
Energy at 0K	-212.500392
Energy at 298.15K	-212.511571
Nuclear repulsion energy	188.403552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3369	1.58
2	A'	3151	3026	49.53
3	A'	3117	2992	29.20
4	A'	3087	2964	39.40
5	A'	3067	2945	18.69
6	A'	2981	2862	102.23
7	A'	1652	1586	24.74
8	A'	1498	1438	4.90
9	A'	1469	1411	3.63
10	A'	1380	1325	21.26
11	A'	1289	1237	8.45
12	A'	1241	1192	1.23
13	A'	1162	1115	8.60
14	A'	1092	1049	6.06
15	A'	978	939	5.04
16	A'	901	865	4.65
17	A'	878	843	61.58
18	A'	824	791	66.69
19	A'	660	634	1.67
20	A'	396	381	4.48
21	A'	190	183	1.31
22	A"	3590	3447	0.05
23	A"	3121	2996	12.35
24	A"	3063	2940	78.67
25	A"	1460	1402	3.34
26	A"	1346	1292	0.01
27	A"	1275	1224	0.98
28	A"	1256	1206	0.10
29	A"	1224	1175	0.86
30	A"	1158	1112	0.88
31	A"	1033	991	0.14
32	A"	956	918	0.90
33	A"	931	894	1.87
34	A"	772	742	0.58
35	A"	388	373	12.64
36	A"	280	269	27.79

Atom	x (Å)	y (Å)	z (Å)
N1	-1.458	0.769	0.000
H2	-1.808	1.263	0.813
H3	-1.808	1.263	-0.813
C4	0.530	-0.189	-1.070
H5	-0.088	-0.330	-1.957
H6	1.544	0.077	-1.376
C7	0.530	-0.189	1.070
H8	-0.088	-0.330	1.957
H9	1.544	0.077	1.376
C10	-0.002	0.785	0.000
H11	0.436	1.792	0.000
C12	0.530	-1.298	0.000
H13	1.355	-2.010	0.000
H14	-0.416	-1.835	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0138	1.0138	2.4526	2.6290	3.3734	2.4526	2.6290	3.3734	1.4555	2.1526	2.8674	3.9538	2.8045
H2	1.0138		1.6255	3.3352	3.6286	4.1753	2.7650	2.6084	3.5999	2.0373	2.4451	3.5618	4.6239	3.4925
H3	1.0138	1.6255		2.7650	2.6084	3.5999	3.3352	3.6286	4.1753	2.0373	2.4451	3.5618	4.6239	3.4925
C4	2.4526	3.3352	2.7650		1.0910	1.0914	2.1396	3.0929	2.6609	1.5421	2.2537	1.5403	2.2669	2.1791
H5	2.6290	3.6286	2.6084	1.0910		1.7795	3.0929	3.9145	3.7338	2.2540	2.9337	2.2696	2.9561	2.4910
H6	3.3734	4.1753	3.5999	1.0914	1.7795		2.6609	3.7338	2.7525	2.1875	2.4620	2.1932	2.5069	3.0643
C7	2.4526	2.7650	3.3352	2.1396	3.0929	2.6609		1.0910	1.0914	1.5421	2.2537	1.5403	2.2669	2.1791
H8	2.6290	2.6084	3.6286	3.0929	3.9145	3.7338	1.0910		1.7795	2.2540	2.9337	2.2696	2.9561	2.4910
H9	3.3734	3.5999	4.1753	2.6609	3.7338	2.7525	1.0914	1.7795		2.1875	2.4620	2.1932	2.5069	3.0643
C10	1.4555	2.0373	2.0373	1.5421	2.2540	2.1875	1.5421	2.2540	2.1875		1.0981	2.1498	3.1072	2.6527
H11	2.1526	2.4451	2.4451	2.2537	2.9337	2.4620	2.2537	2.9337	2.4620	1.0981		3.0910	3.9113	3.7258
C12	2.8674	3.5618	3.5618	1.5403	2.2696	2.1932	1.5403	2.2696	2.1932	2.1498	3.0910		1.0898	1.0883
H13	3.9538	4.6239	4.6239	2.2669	2.9561	2.5069	2.2669	2.9561	2.5069	3.1072	3.9113	1.0898		1.7797
H14	2.8045	3.4925	3.4925	2.1791	2.4910	3.0643	2.1791	2.4910	3.0643	2.6527	3.7258	1.0883	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.774	N1	C10	C7	109.774
N1	C10	H11	114.179	H2	N1	H3	106.582
H2	N1	C10	109.901	H3	N1	C10	109.901
C4	C10	C7	87.854	C4	C10	H11	116.198
C4	C12	C7	87.981	C4	C12	H13	118.048
C4	C12	H14	110.817	H5	C4	H6	109.244
H5	C4	C10	116.708	H5	C4	C12	118.199
H6	C4	C10	111.174	H6	C4	C12	111.754
C7	C10	H11	116.198	C7	C12	H13	118.048
C7	C12	H14	110.817	H8	C7	H9	109.244
H8	C7	C10	116.708	H8	C7	C12	118.199
H9	C7	C10	111.174	H9	C7	C12	111.754
C10	C4	C12	88.443	C10	C7	C12	88.443
H13	C12	H14	109.588

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B1B95/6-311G**

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	-0.449
2	H	0.198
3	H	0.198
4	C	-0.217
5	H	0.123
6	H	0.127
7	C	-0.217
8	H	0.123
9	H	0.127
10	C	-0.160
11	H	0.116
12	C	-0.237
13	H	0.123
14	H	0.145

	x	y	z	Total
	0.105	1.260	0.000	1.264
CHELPG
AIM
ESP

	x	y	z
x	7.677	-0.527	0.000
y	-0.527	7.519	0.000
z	0.000	0.000	7.710

<r²>	112.088
(<r²>)^1/2	10.587

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)