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	hartrees
Energy at 0K	-212.532817
Energy at 298.15K	-212.543954
Nuclear repulsion energy	187.555459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3375	0.49
2	A'	3171	3018	46.24
3	A'	3141	2989	21.31
4	A'	3105	2956	39.27
5	A'	3088	2940	21.17
6	A'	3004	2859	95.31
7	A'	1669	1588	33.48
8	A'	1511	1438	5.81
9	A'	1481	1409	3.02
10	A'	1394	1327	30.42
11	A'	1303	1240	8.80
12	A'	1252	1192	1.19
13	A'	1175	1118	8.76
14	A'	1096	1044	7.65
15	A'	979	931	2.57
16	A'	901	858	3.13
17	A'	869	827	69.89
18	A'	812	773	85.53
19	A'	672	639	2.64
20	A'	406	386	5.56
21	A'	159	151	1.30
22	A"	3641	3465	1.70
23	A"	3146	2994	9.14
24	A"	3084	2936	79.39
25	A"	1474	1403	3.56
26	A"	1354	1289	0.05
27	A"	1282	1221	1.20
28	A"	1269	1207	0.26
29	A"	1231	1171	1.22
30	A"	1176	1119	0.37
31	A"	1039	988	0.07
32	A"	967	920	0.91
33	A"	937	892	2.32
34	A"	776	738	0.66
35	A"	395	376	10.22
36	A"	278	264	32.65

Atom	x (Å)	y (Å)	z (Å)
N1	-1.422	0.878	0.000
H2	-1.750	1.380	0.817
H3	-1.750	1.380	-0.817
C4	0.505	-0.225	-1.076
H5	-0.148	-0.356	-1.943
H6	1.515	0.010	-1.423
C7	0.505	-0.225	1.076
H8	-0.148	-0.356	1.943
H9	1.515	0.010	1.423
C10	0.030	0.778	0.000
H11	0.539	1.753	0.000
C12	0.505	-1.333	0.000
H13	1.342	-2.036	0.000
H14	-0.431	-1.893	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0140	1.0140	2.4678	2.6304	3.3773	2.4678	2.6304	3.3773	1.4552	2.1474	2.9334	4.0164	2.9431
H2	1.0140		1.6349	3.3542	3.6331	4.1906	2.7808	2.6167	3.5928	2.0493	2.4591	3.6221	4.6799	3.6228
H3	1.0140	1.6349		2.7808	2.6167	3.5928	3.3542	3.6331	4.1906	2.0493	2.4591	3.6221	4.6799	3.6228
C4	2.4678	3.3542	2.7808		1.0935	1.0936	2.1517	3.0912	2.7055	1.5459	2.2525	1.5443	2.2661	2.1945
H5	2.6304	3.6331	2.6167	1.0935		1.7809	3.0912	3.8853	3.7722	2.2562	2.9488	2.2707	2.9694	2.4933
H6	3.3773	4.1906	3.5928	1.0936	1.7809		2.7055	3.7722	2.8460	2.1957	2.4531	2.2021	2.4981	3.0717
C7	2.4678	2.7808	3.3542	2.1517	3.0912	2.7055		1.0935	1.0936	1.5459	2.2525	1.5443	2.2661	2.1945
H8	2.6304	2.6167	3.6331	3.0912	3.8853	3.7722	1.0935		1.7809	2.2562	2.9488	2.2707	2.9694	2.4933
H9	3.3773	3.5928	4.1906	2.7055	3.7722	2.8460	1.0936	1.7809		2.1957	2.4531	2.2021	2.4981	3.0717
C10	1.4552	2.0493	2.0493	1.5459	2.2562	2.1957	1.5459	2.2562	2.1957		1.1006	2.1638	3.1045	2.7102
H11	2.1474	2.4591	2.4591	2.2525	2.9488	2.4531	2.2525	2.9488	2.4531	1.1006		3.0868	3.8734	3.7733
C12	2.9334	3.6221	3.6221	1.5443	2.2707	2.2021	1.5443	2.2707	2.2021	2.1638	3.0868		1.0926	1.0910
H13	4.0164	4.6799	4.6799	2.2661	2.9694	2.4981	2.2661	2.9694	2.4981	3.1045	3.8734	1.0926		1.7788
H14	2.9431	3.6228	3.6228	2.1945	2.4933	3.0717	2.1945	2.4933	3.0717	2.7102	3.7733	1.0910	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.594	N1	C10	C7	110.594
N1	C10	H11	113.598	H2	N1	H3	107.440
H2	N1	C10	110.920	H3	N1	C10	110.920
C4	C10	C7	88.209	C4	C10	H11	115.650
C4	C12	C7	88.319	C4	C12	H13	117.471
C4	C12	H14	111.604	H5	C4	H6	109.040
H5	C4	C10	116.438	H5	C4	C12	117.808
H6	C4	C10	111.433	H6	C4	C12	112.059
C7	C10	H11	115.650	C7	C12	H13	117.471
C7	C12	H14	111.604	H8	C7	H9	109.040
H8	C7	C10	116.438	H8	C7	C12	117.808
H9	C7	C10	111.433	H9	C7	C12	112.059
C10	C4	C12	88.889	C10	C7	C12	88.889
H13	C12	H14	109.104

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: mPW1PW91/6-31+G**

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	-0.621
2	H	0.294
3	H	0.294
4	C	-0.502
5	H	0.160
6	H	0.162
7	C	-0.502
8	H	0.160
9	H	0.162
10	C	0.023
11	H	0.136
12	C	-0.101
13	H	0.155
14	H	0.181

	x	y	z	Total
	0.344	1.243	0.000	1.290
CHELPG
AIM
ESP

<r²>	113.692
(<r²>)^1/2	10.663

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)