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	hartrees
Energy at 0K	-212.583820
Energy at 298.15K	-212.594854
Nuclear repulsion energy	186.367158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3362	1.39
2	A'	3132	3015	57.97
3	A'	3101	2986	21.94
4	A'	3072	2957	42.07
5	A'	3057	2943	22.87
6	A'	2970	2860	97.81
7	A'	1658	1597	31.04
8	A'	1507	1450	4.23
9	A'	1479	1424	2.02
10	A'	1381	1329	32.20
11	A'	1292	1244	6.40
12	A'	1239	1193	0.55
13	A'	1160	1117	8.27
14	A'	1077	1037	9.47
15	A'	956	920	3.61
16	A'	883	850	2.26
17	A'	849	818	87.67
18	A'	802	772	67.28
19	A'	675	649	2.15
20	A'	403	388	5.65
21	A'	134	129	1.11
22	A"	3581	3448	0.63
23	A"	3107	2991	8.68
24	A"	3053	2939	85.41
25	A"	1472	1417	2.48
26	A"	1340	1290	0.21
27	A"	1274	1227	0.42
28	A"	1262	1215	0.44
29	A"	1218	1173	0.96
30	A"	1170	1127	0.50
31	A"	1030	991	0.11
32	A"	943	908	0.56
33	A"	917	883	2.17
34	A"	767	739	0.42
35	A"	391	377	9.86
36	A"	265	255	32.60

Atom	x (Å)	y (Å)	z (Å)
N1	-1.401	0.952	0.000
H2	-1.704	1.473	0.820
H3	-1.704	1.473	-0.820
C4	0.488	-0.250	-1.085
H5	-0.192	-0.372	-1.934
H6	1.494	-0.038	-1.463
C7	0.488	-0.250	1.085
H8	-0.192	-0.372	1.934
H9	1.494	-0.038	1.463
C10	0.054	0.775	0.000
H11	0.609	1.727	0.000
C12	0.488	-1.363	0.000
H13	1.332	-2.059	0.000
H14	-0.443	-1.934	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0174	1.0174	2.4879	2.6365	3.3908	2.4879	2.6365	3.3908	1.4650	2.1539	2.9876	4.0664	3.0409
H2	1.0174		1.6397	3.3764	3.6424	4.2091	2.8004	2.6317	3.5943	2.0608	2.4669	3.6764	4.7289	3.7240
H3	1.0174	1.6397		2.8004	2.6317	3.5943	3.3764	3.6424	4.2091	2.0608	2.4669	3.6764	4.7289	3.7240
C4	2.4879	3.3764	2.8004		1.0949	1.0951	2.1696	3.0968	2.7472	1.5545	2.2579	1.5540	2.2722	2.2091
H5	2.6365	3.6424	2.6317	1.0949		1.7824	3.0968	3.8675	3.8068	2.2616	2.9638	2.2771	2.9853	2.4987
H6	3.3908	4.2091	3.5943	1.0951	1.7824		2.7472	3.8068	2.9257	2.2079	2.4567	2.2151	2.5006	3.0801
C7	2.4879	2.8004	3.3764	2.1696	3.0968	2.7472		1.0949	1.0951	1.5545	2.2579	1.5540	2.2722	2.2091
H8	2.6365	2.6317	3.6424	3.0968	3.8675	3.8068	1.0949		1.7824	2.2616	2.9638	2.2771	2.9853	2.4987
H9	3.3908	3.5943	4.2091	2.7472	3.8068	2.9257	1.0951	1.7824		2.2079	2.4567	2.2151	2.5006	3.0801
C10	1.4650	2.0608	2.0608	1.5545	2.2616	2.2079	1.5545	2.2616	2.2079		1.1018	2.1815	3.1094	2.7543
H11	2.1539	2.4669	2.4669	2.2579	2.9638	2.4567	2.2579	2.9638	2.4567	1.1018		3.0916	3.8543	3.8088
C12	2.9876	3.6764	3.6764	1.5540	2.2771	2.2151	1.5540	2.2771	2.2151	2.1815	3.0916		1.0942	1.0925
H13	4.0664	4.7289	4.7289	2.2722	2.9853	2.5006	2.2722	2.9853	2.5006	3.1094	3.8543	1.0942		1.7793
H14	3.0409	3.7240	3.7240	2.2091	2.4987	3.0801	2.2091	2.4987	3.0801	2.7543	3.8088	1.0925	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.926	N1	C10	C7	110.926
N1	C10	H11	113.346	H2	N1	H3	107.381
H2	N1	C10	110.940	H3	N1	C10	110.940
C4	C10	C7	88.510	C4	C10	H11	115.370
C4	C12	C7	88.546	C4	C12	H13	117.123
C4	C12	H14	111.995	H5	C4	H6	108.951
H5	C4	C10	116.135	H5	C4	C12	117.499
H6	C4	C10	111.707	H6	C4	C12	112.319
C7	C10	H11	115.370	C7	C12	H13	117.123
C7	C12	H14	111.995	H8	C7	H9	108.951
H8	C7	C10	116.135	H8	C7	C12	117.499
H9	C7	C10	111.707	H9	C7	C12	112.319
C10	C4	C12	89.140	C10	C7	C12	89.140
H13	C12	H14	108.914

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYPultrafine/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	-0.607
2	H	0.279
3	H	0.279
4	C	-0.412
5	H	0.138
6	H	0.137
7	C	-0.412
8	H	0.138
9	H	0.137
10	C	0.003
11	H	0.113
12	C	-0.079
13	H	0.133
14	H	0.153

	x	y	z	Total
	0.438	1.211	0.000	1.288
CHELPG
AIM
ESP

	x	y	z
x	8.007	-0.422	-0.002
y	-0.422	8.221	0.001
z	-0.002	0.001	8.104

<r²>	115.571
(<r²>)^1/2	10.750

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)