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	hartrees
Energy at 0K	-212.638983
Energy at 298.15K	-212.650025
Nuclear repulsion energy	186.801165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3371	1.23
2	A'	3113	3011	56.55
3	A'	3084	2983	15.02
4	A'	3060	2959	37.07
5	A'	3045	2945	21.68
6	A'	2963	2865	83.47
7	A'	1650	1595	24.16
8	A'	1503	1454	4.17
9	A'	1480	1431	2.16
10	A'	1378	1332	26.79
11	A'	1287	1244	5.91
12	A'	1239	1198	0.50
13	A'	1156	1118	7.42
14	A'	1076	1041	9.19
15	A'	954	922	4.10
16	A'	881	851	2.08
17	A'	844	816	71.05
18	A'	802	776	58.31
19	A'	675	653	1.67
20	A'	404	391	5.38
21	A'	138	133	0.92
22	A"	3563	3445	1.01
23	A"	3091	2989	9.24
24	A"	3042	2941	76.30
25	A"	1472	1423	3.64
26	A"	1337	1292	0.07
27	A"	1275	1233	0.13
28	A"	1260	1219	0.42
29	A"	1219	1179	1.11
30	A"	1171	1133	0.28
31	A"	1029	995	0.05
32	A"	936	905	0.36
33	A"	912	882	1.78
34	A"	765	740	0.16
35	A"	394	381	7.35
36	A"	253	244	26.29

Atom	x (Å)	y (Å)	z (Å)
N1	-1.394	0.961	0.000
H2	-1.690	1.486	0.816
H3	-1.690	1.486	-0.816
C4	0.485	-0.253	-1.083
H5	-0.196	-0.373	-1.926
H6	1.485	-0.045	-1.463
C7	0.485	-0.253	1.083
H8	-0.196	-0.373	1.926
H9	1.485	-0.045	1.463
C10	0.056	0.772	0.000
H11	0.616	1.714	0.000
C12	0.485	-1.363	0.000
H13	1.325	-2.056	0.000
H14	-0.441	-1.935	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0141	1.0141	2.4848	2.6305	3.3821	2.4848	2.6305	3.3821	1.4619	2.1461	2.9883	4.0612	3.0484
H2	1.0141		1.6318	3.3697	3.6329	4.1968	2.7966	2.6294	3.5832	2.0548	2.4563	3.6753	4.7218	3.7313
H3	1.0141	1.6318		2.7966	2.6294	3.5832	3.3697	3.6329	4.1968	2.0548	2.4563	3.6753	4.7218	3.7313
C4	2.4848	3.3697	2.7966		1.0898	1.0902	2.1657	3.0867	2.7431	1.5513	2.2497	1.5508	2.2647	2.2039
H5	2.6305	3.6329	2.6294	1.0898		1.7741	3.0867	3.8510	3.7966	2.2540	2.9533	2.2699	2.9758	2.4916
H6	3.3821	4.1968	3.5832	1.0902	1.7741		2.7431	3.7966	2.9257	2.2021	2.4476	2.2087	2.4918	3.0693
C7	2.4848	2.7966	3.3697	2.1657	3.0867	2.7431		1.0898	1.0902	1.5513	2.2497	1.5508	2.2647	2.2039
H8	2.6305	2.6294	3.6329	3.0867	3.8510	3.7966	1.0898		1.7741	2.2540	2.9533	2.2699	2.9758	2.4916
H9	3.3821	3.5832	4.1968	2.7431	3.7966	2.9257	1.0902	1.7741		2.2021	2.4476	2.2087	2.4918	3.0693
C10	1.4619	2.0548	2.0548	1.5513	2.2540	2.2021	1.5513	2.2540	2.2021		1.0964	2.1776	3.0994	2.7517
H11	2.1461	2.4563	2.4563	2.2497	2.9533	2.4476	2.2497	2.9533	2.4476	1.0964		3.0805	3.8364	3.7991
C12	2.9883	3.6753	3.6753	1.5508	2.2699	2.2087	1.5508	2.2699	2.2087	2.1776	3.0805		1.0891	1.0878
H13	4.0612	4.7218	4.7218	2.2647	2.9758	2.4918	2.2647	2.9758	2.4918	3.0994	3.8364	1.0891		1.7703
H14	3.0484	3.7313	3.7313	2.2039	2.4916	3.0693	2.2039	2.4916	3.0693	2.7517	3.7991	1.0878	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	111.068	N1	C10	C7	111.068
N1	C10	H11	113.270	H2	N1	H3	107.134
H2	N1	C10	110.877	H3	N1	C10	110.877
C4	C10	C7	88.538	C4	C10	H11	115.272
C4	C12	C7	88.574	C4	C12	H13	117.081
C4	C12	H14	112.088	H5	C4	H6	108.941
H5	C4	C10	116.074	H5	C4	C12	117.482
H6	C4	C10	111.760	H6	C4	C12	112.333
C7	C10	H11	115.272	C7	C12	H13	117.081
C7	C12	H14	112.088	H8	C7	H9	108.941
H8	C7	C10	116.074	H8	C7	C12	117.482
H9	C7	C10	111.760	H9	C7	C12	112.333
C10	C4	C12	89.170	C10	C7	C12	89.170
H13	C12	H14	108.821

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.776
2	H	0.192
3	H	0.192
4	C	-0.390
5	H	0.134
6	H	0.150
7	C	-0.390
8	H	0.134
9	H	0.150
10	C	0.378
11	H	0.098
12	C	-0.164
13	H	0.140
14	H	0.154

	x	y	z	Total
	0.415	1.102	0.000	1.177
CHELPG
AIM
ESP

	x	y	z
x	8.344	-0.529	0.000
y	-0.529	8.654	0.000
z	0.000	0.000	8.465

<r²>	115.212
(<r²>)^1/2	10.734

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)