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	hartrees
Energy at 0K	-212.456665
Energy at 298.15K	-212.467842
Nuclear repulsion energy	188.296643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3357	1.84
2	A'	3171	3028	41.89
3	A'	3137	2995	26.86
4	A'	3104	2963	36.10
5	A'	3084	2944	15.51
6	A'	2990	2855	98.64
7	A'	1659	1584	20.91
8	A'	1510	1442	4.50
9	A'	1481	1414	2.80
10	A'	1393	1330	25.41
11	A'	1301	1242	4.69
12	A'	1249	1192	1.55
13	A'	1169	1116	8.27
14	A'	1098	1048	7.00
15	A'	985	940	6.16
16	A'	904	864	3.72
17	A'	882	842	70.46
18	A'	829	791	64.74
19	A'	662	632	1.73
20	A'	399	381	4.68
21	A'	191	183	1.59
22	A"	3607	3444	0.00
23	A"	3141	2999	9.44
24	A"	3079	2940	71.25
25	A"	1471	1405	1.36
26	A"	1354	1293	0.13
27	A"	1281	1223	0.73
28	A"	1262	1205	0.12
29	A"	1230	1175	0.56
30	A"	1167	1114	0.79
31	A"	1037	990	0.17
32	A"	963	920	0.77
33	A"	937	894	1.64
34	A"	775	740	1.16
35	A"	389	371	12.95
36	A"	285	272	29.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.458	0.772	0.000
H2	-1.805	1.272	0.813
H3	-1.805	1.272	-0.813
C4	0.530	-0.191	-1.070
H5	-0.087	-0.331	-1.960
H6	1.544	0.077	-1.376
C7	0.530	-0.191	1.070
H8	-0.087	-0.331	1.960
H9	1.544	0.077	1.376
C10	-0.003	0.785	0.000
H11	0.441	1.792	0.000
C12	0.530	-1.299	0.000
H13	1.356	-2.012	0.000
H14	-0.416	-1.840	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0153	1.0153	2.4542	2.6338	3.3749	2.4542	2.6338	3.3749	1.4548	2.1553	2.8706	3.9588	2.8118
H2	1.0153		1.6256	3.3369	3.6342	4.1756	2.7672	2.6144	3.6003	2.0358	2.4443	3.5667	4.6303	3.5030
H3	1.0153	1.6256		2.7672	2.6144	3.6003	3.3369	3.6342	4.1756	2.0358	2.4443	3.5667	4.6303	3.5030
C4	2.4542	3.3369	2.7672		1.0927	1.0929	2.1391	3.0952	2.6610	1.5427	2.2546	1.5401	2.2681	2.1815
H5	2.6338	3.6342	2.6144	1.0927		1.7805	3.0952	3.9203	3.7361	2.2570	2.9373	2.2717	2.9587	2.4955
H6	3.3749	4.1756	3.6003	1.0929	1.7805		2.6610	3.7361	2.7519	2.1884	2.4601	2.1944	2.5087	3.0679
C7	2.4542	2.7672	3.3369	2.1391	3.0952	2.6610		1.0927	1.0929	1.5427	2.2546	1.5401	2.2681	2.1815
H8	2.6338	2.6144	3.6342	3.0952	3.9203	3.7361	1.0927		1.7805	2.2570	2.9373	2.2717	2.9587	2.4955
H9	3.3749	3.6003	4.1756	2.6610	3.7361	2.7519	1.0929	1.7805		2.1884	2.4601	2.1944	2.5087	3.0679
C10	1.4548	2.0358	2.0358	1.5427	2.2570	2.1884	1.5427	2.2570	2.1884		1.1007	2.1508	3.1099	2.6569
H11	2.1553	2.4443	2.4443	2.2546	2.9373	2.4601	2.2546	2.9373	2.4601	1.1007		3.0921	3.9128	3.7315
C12	2.8706	3.5667	3.5667	1.5401	2.2717	2.1944	1.5401	2.2717	2.1944	2.1508	3.0921		1.0917	1.0900
H13	3.9588	4.6303	4.6303	2.2681	2.9587	2.5087	2.2681	2.9587	2.5087	3.1099	3.9128	1.0917		1.7811
H14	2.8118	3.5030	3.5030	2.1815	2.4955	3.0679	2.1815	2.4955	3.0679	2.6569	3.7315	1.0900	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.882	N1	C10	C7	109.882
N1	C10	H11	114.287	H2	N1	H3	106.362
H2	N1	C10	109.721	H3	N1	C10	109.721
C4	C10	C7	87.785	C4	C10	H11	116.055
C4	C12	C7	87.969	C4	C12	H13	118.041
C4	C12	H14	110.922	H5	C4	H6	109.108
H5	C4	C10	116.796	H5	C4	C12	118.276
H6	C4	C10	111.115	H6	C4	C12	111.780
C7	C10	H11	116.055	C7	C12	H13	118.041
C7	C12	H14	110.922	H8	C7	H9	109.108
H8	C7	C10	116.796	H8	C7	C12	118.276
H9	C7	C10	111.115	H9	C7	C12	111.780
C10	C4	C12	88.481	C10	C7	C12	88.481
H13	C12	H14	109.451

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B1B95/6-31G**

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	-0.606
2	H	0.247
3	H	0.247
4	C	-0.210
5	H	0.111
6	H	0.113
7	C	-0.210
8	H	0.111
9	H	0.113
10	C	-0.028
11	H	0.087
12	C	-0.222
13	H	0.109
14	H	0.139

	x	y	z	Total
	0.114	1.274	0.000	1.280
CHELPG
AIM
ESP

	x	y	z
x	7.255	-0.506	0.000
y	-0.506	6.858	0.000
z	0.000	0.000	7.121

<r²>	111.896
(<r²>)^1/2	10.578

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)