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	hartrees
Energy at 0K	-212.642132
Energy at 298.15K	-212.653197
HF Energy	-212.642132
Nuclear repulsion energy	186.956467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3474	3359	1.35
2	A'	3118	3014	58.38
3	A'	3088	2985	18.46
4	A'	3065	2963	39.02
5	A'	3050	2948	20.46
6	A'	2963	2864	93.04
7	A'	1653	1598	20.70
8	A'	1503	1453	3.72
9	A'	1478	1429	1.95
10	A'	1381	1335	22.11
11	A'	1288	1246	5.64
12	A'	1240	1199	0.64
13	A'	1158	1120	8.05
14	A'	1079	1043	8.25
15	A'	957	925	6.65
16	A'	883	854	3.68
17	A'	855	826	90.51
18	A'	813	786	36.83
19	A'	675	652	1.10
20	A'	403	390	4.86
21	A'	137	132	0.97
22	A"	3551	3433	0.06
23	A"	3095	2991	9.69
24	A"	3045	2944	79.04
25	A"	1470	1421	2.98
26	A"	1343	1298	0.15
27	A"	1278	1235	0.16
28	A"	1263	1221	0.47
29	A"	1223	1182	0.79
30	A"	1171	1132	0.62
31	A"	1032	998	0.12
32	A"	936	905	0.38
33	A"	914	883	1.77
34	A"	766	741	0.20
35	A"	391	378	8.43
36	A"	260	251	27.73

Atom	x (Å)	y (Å)	z (Å)
N1	-1.411	0.922	0.000
H2	-1.720	1.438	0.815
H3	-1.720	1.438	-0.815
C4	0.495	-0.240	-1.081
H5	-0.169	-0.363	-1.936
H6	1.500	-0.022	-1.442
C7	0.495	-0.240	1.081
H8	-0.169	-0.363	1.936
H9	1.500	-0.022	1.442
C10	0.044	0.776	0.000
H11	0.579	1.733	0.000
C12	0.495	-1.351	0.000
H13	1.331	-2.049	0.000
H14	-0.435	-1.914	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0134	1.0134	2.4805	2.6347	3.3831	2.4805	2.6347	3.3831	1.4620	2.1487	2.9671	4.0435	2.9999
H2	1.0134		1.6306	3.3647	3.6360	4.1952	2.7924	2.6283	3.5913	2.0532	2.4573	3.6548	4.7054	3.6822
H3	1.0134	1.6306		2.7924	2.6283	3.5913	3.3647	3.6360	4.1952	2.0532	2.4573	3.6548	4.7054	3.6822
C4	2.4805	3.3647	2.7924		1.0897	1.0901	2.1613	3.0910	2.7242	1.5506	2.2512	1.5501	2.2670	2.1992
H5	2.6347	3.6360	2.6283	1.0897		1.7739	3.0910	3.8714	3.7830	2.2560	2.9495	2.2727	2.9733	2.4948
H6	3.3831	4.1952	3.5913	1.0901	1.7739		2.7242	3.7830	2.8838	2.1993	2.4508	2.2041	2.4937	3.0671
C7	2.4805	2.7924	3.3647	2.1613	3.0910	2.7242		1.0897	1.0901	1.5506	2.2512	1.5501	2.2670	2.1992
H8	2.6347	2.6283	3.6360	3.0910	3.8714	3.7830	1.0897		1.7739	2.2560	2.9495	2.2727	2.9733	2.4948
H9	3.3831	3.5913	4.1952	2.7242	3.7830	2.8838	1.0901	1.7739		2.1993	2.4508	2.2041	2.4937	3.0671
C10	1.4620	2.0532	2.0532	1.5506	2.2560	2.1993	1.5506	2.2560	2.1993		1.0965	2.1749	3.1048	2.7327
H11	2.1487	2.4573	2.4573	2.2512	2.9495	2.4508	2.2512	2.9495	2.4508	1.0965		3.0856	3.8562	3.7857
C12	2.9671	3.6548	3.6548	1.5501	2.2727	2.2041	1.5501	2.2727	2.2041	2.1749	3.0856		1.0889	1.0873
H13	4.0435	4.7054	4.7054	2.2670	2.9733	2.4937	2.2670	2.9733	2.4937	3.1048	3.8562	1.0889		1.7715
H14	2.9999	3.6822	3.6822	2.1992	2.4948	3.0671	2.1992	2.4948	3.0671	2.7327	3.7857	1.0873	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.815	N1	C10	C7	110.815
N1	C10	H11	113.478	H2	N1	H3	107.136
H2	N1	C10	110.781	H3	N1	C10	110.781
C4	C10	C7	88.362	C4	C10	H11	115.453
C4	C12	C7	88.394	C4	C12	H13	117.342
C4	C12	H14	111.789	H5	C4	H6	108.939
H5	C4	C10	116.313	H5	C4	C12	117.782
H6	C4	C10	111.597	H6	C4	C12	112.011
C7	C10	H11	115.453	C7	C12	H13	117.342
C7	C12	H14	111.789	H8	C7	H9	108.939
H8	C7	C10	116.313	H8	C7	C12	117.782
H9	C7	C10	111.597	H9	C7	C12	112.011
C10	C4	C12	89.083	C10	C7	C12	89.083
H13	C12	H14	108.980

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.346
2	H	0.127
3	H	0.127
4	C	-0.178
5	H	0.083
6	H	0.082
7	C	-0.178
8	H	0.083
9	H	0.082
10	C	0.029
11	H	0.076
12	C	-0.163
13	H	0.091
14	H	0.084

	x	y	z	Total
	0.296	1.143	0.000	1.181
CHELPG
AIM
ESP

	x	y	z
x	7.983	-0.611	-0.003
y	-0.611	8.130	-0.000
z	-0.003	-0.000	8.134

<r²>	114.767
(<r²>)^1/2	10.713

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)