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	hartrees
Energy at 0K	-209.956374
Energy at 298.15K	-209.967087
Nuclear repulsion energy	181.716969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3108	4.39
2	A'	3472	3098	0.02
3	A'	3453	3082	18.67
4	A'	3358	2996	1.41
5	A'	3352	2991	1.46
6	A'	3292	2938	16.38
7	A'	1845	1646	2.56
8	A'	1666	1487	0.22
9	A'	1645	1468	0.19
10	A'	1502	1341	22.04
11	A'	1404	1253	3.69
12	A'	1334	1190	1.40
13	A'	1234	1101	11.27
14	A'	1201	1072	0.04
15	A'	1060	946	5.08
16	A'	997	890	53.24
17	A'	940	839	3.08
18	A'	825	736	1.63
19	A'	693	618	1.53
20	A'	420	375	8.46
21	A'	97	86	0.85
22	A"	3637	3246	16.15
23	A"	3477	3103	1.43
24	A"	3352	2991	2.73
25	A"	1638	1462	0.11
26	A"	1481	1322	0.62
27	A"	1391	1242	0.00
28	A"	1363	1216	0.01
29	A"	1334	1191	0.89
30	A"	1318	1176	0.06
31	A"	1104	985	0.80
32	A"	1056	942	0.00
33	A"	1022	912	0.57
34	A"	841	751	0.03
35	A"	363	324	11.05
36	A"	223	199	41.93

Atom	x (Å)	y (Å)	z (Å)
N1	-1.043	1.558	0.000
H2	-0.898	2.214	0.825
H3	-0.898	2.214	-0.825
C4	0.190	-0.449	-1.109
H5	-0.808	-0.568	-1.561
H6	0.947	-0.346	-1.902
C7	0.190	-0.449	1.109
H8	-0.808	-0.568	1.561
H9	0.947	-0.346	1.902
C10	0.190	0.674	0.000
H11	1.145	1.245	0.000
C12	0.484	-1.524	0.000
H13	1.533	-1.861	0.000
H14	-0.178	-2.404	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0639	1.0639	2.6031	2.6474	3.3473	2.6031	2.6474	3.3473	1.5171	2.2105	3.4394	4.2806	4.0554
H2	1.0639		1.6490	3.4660	3.6656	4.1708	2.8908	2.8790	3.3350	2.0582	2.4070	4.0700	4.8164	4.7466
H3	1.0639	1.6490		2.8908	2.8790	3.3350	3.4660	3.6656	4.1708	2.0582	2.4070	4.0700	4.8164	4.7466
C4	2.6031	3.4660	2.8908		1.1016	1.1018	2.2174	2.8524	3.1065	1.5780	2.2385	1.5722	2.2421	2.2779
H5	2.6474	3.6656	2.8790	1.1016		1.8014	2.8524	3.1220	3.8888	2.2300	3.0879	2.2404	3.0963	2.4914
H6	3.3473	4.1708	3.3350	1.1018	1.8014		3.1065	3.8888	3.8045	2.2875	2.4878	2.2850	2.5014	3.0203
C7	2.6031	2.8908	3.4660	2.2174	2.8524	3.1065		1.1016	1.1018	1.5780	2.2385	1.5722	2.2421	2.2779
H8	2.6474	2.8790	3.6656	2.8524	3.1220	3.8888	1.1016		1.8014	2.2300	3.0879	2.2404	3.0963	2.4914
H9	3.3473	3.3350	4.1708	3.1065	3.8888	3.8045	1.1018	1.8014		2.2875	2.4878	2.2850	2.5014	3.0203
C10	1.5171	2.0582	2.0582	1.5780	2.2300	2.2875	1.5780	2.2300	2.2875		1.1128	2.2176	2.8687	3.1003
H11	2.2105	2.4070	2.4070	2.2385	3.0879	2.4878	2.2385	3.0879	2.4878	1.1128		2.8470	3.1303	3.8820
C12	3.4394	4.0700	4.0700	1.5722	2.2404	2.2850	1.5722	2.2404	2.2850	2.2176	2.8470		1.1018	1.1015
H13	4.2806	4.8164	4.8164	2.2421	3.0963	2.5014	2.2421	3.0963	2.5014	2.8687	3.1303	1.1018		1.7952
H14	4.0554	4.7466	4.7466	2.2779	2.4914	3.0203	2.2779	2.4914	3.0203	3.1003	3.8820	1.1015	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	114.485	N1	C10	C7	114.485
N1	C10	H11	113.496	H2	N1	H3	101.608
H2	N1	C10	104.399	H3	N1	C10	104.399
C4	C10	C7	89.272	C4	C10	H11	111.422
C4	C12	C7	89.692	C4	C12	H13	112.779
C4	C12	H14	115.736	H5	C4	H6	109.681
H5	C4	C10	111.416	H5	C4	C12	112.654
H6	C4	C10	116.075	H6	C4	C12	116.312
C7	C10	H11	111.422	C7	C12	H13	112.779
C7	C12	H14	115.736	H8	C7	H9	109.681
H8	C7	C10	111.416	H8	C7	C12	112.654
H9	C7	C10	116.075	H9	C7	C12	116.312
C10	C4	C12	89.495	C10	C7	C12	89.495
H13	C12	H14	109.134

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/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	-0.366
2	H	0.145
3	H	0.145
4	C	-0.140
5	H	0.080
6	H	0.066
7	C	-0.140
8	H	0.080
9	H	0.066
10	C	0.008
11	H	0.055
12	C	-0.136
13	H	0.069
14	H	0.070

	x	y	z	Total
	1.311	0.826	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	3.411	-0.427	0.000
y	-0.427	4.235	0.000
z	0.000	0.000	3.935

<r²>	122.362
(<r²>)^1/2	11.062

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)