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	hartrees
Energy at 0K	-212.501694
Energy at 298.15K	-212.512695
HF Energy	-212.501694
Nuclear repulsion energy	186.688094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3359	4.68
2	A'	3076	3032	66.50
3	A'	3045	3003	21.98
4	A'	3017	2975	46.00
5	A'	3002	2960	21.99
6	A'	2905	2864	109.81
7	A'	1624	1602	17.29
8	A'	1470	1449	3.33
9	A'	1448	1427	1.89
10	A'	1347	1328	22.36
11	A'	1256	1239	4.99
12	A'	1215	1198	0.38
13	A'	1129	1113	7.05
14	A'	1058	1044	8.94
15	A'	941	928	8.93
16	A'	868	856	5.82
17	A'	834	822	81.65
18	A'	802	791	34.84
19	A'	658	649	1.20
20	A'	398	393	4.87
21	A'	149	147	1.03
22	A"	3489	3441	0.22
23	A"	3052	3009	11.34
24	A"	2997	2956	93.54
25	A"	1439	1418	1.97
26	A"	1314	1296	0.14
27	A"	1247	1230	0.14
28	A"	1234	1217	0.27
29	A"	1199	1182	0.64
30	A"	1144	1128	0.76
31	A"	1012	998	0.17
32	A"	918	906	0.35
33	A"	896	883	1.55
34	A"	751	741	0.27
35	A"	384	379	7.32
36	A"	259	255	27.37

Atom	x (Å)	y (Å)	z (Å)
N1	-1.424	0.900	0.000
H2	-1.722	1.433	0.814
H3	-1.722	1.433	-0.814
C4	0.501	-0.235	-1.082
H5	-0.164	-0.362	-1.941
H6	1.510	-0.007	-1.440
C7	0.501	-0.235	1.082
H8	-0.164	-0.362	1.941
H9	1.510	-0.007	1.440
C10	0.038	0.779	0.000
H11	0.565	1.746	0.000
C12	0.501	-1.347	0.000
H13	1.340	-2.048	0.000
H14	-0.435	-1.907	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0177	1.0177	2.4833	2.6360	3.3919	2.4833	2.6360	3.3919	1.4672	2.1614	2.9592	4.0414	2.9766
H2	1.0177		1.6279	3.3649	3.6389	4.1955	2.7925	2.6308	3.5934	2.0470	2.4478	3.6519	4.7075	3.6713
H3	1.0177	1.6279		2.7925	2.6308	3.5934	3.3649	3.6389	4.1955	2.0470	2.4478	3.6519	4.7075	3.6713
C4	2.4833	3.3649	2.7925		1.0939	1.0942	2.1650	3.0987	2.7266	1.5534	2.2581	1.5521	2.2726	2.2017
H5	2.6360	3.6389	2.6308	1.0939		1.7832	3.0987	3.8825	3.7900	2.2606	2.9570	2.2763	2.9790	2.4961
H6	3.3919	4.1955	3.5934	1.0942	1.7832		2.7266	3.7900	2.8808	2.2039	2.4576	2.2110	2.5046	3.0777
C7	2.4833	2.7925	3.3649	2.1650	3.0987	2.7266		1.0939	1.0942	1.5534	2.2581	1.5521	2.2726	2.2017
H8	2.6360	2.6308	3.6389	3.0987	3.8825	3.7900	1.0939		1.7832	2.2606	2.9570	2.2763	2.9790	2.4961
H9	3.3919	3.5934	4.1955	2.7266	3.7900	2.8808	1.0942	1.7832		2.2039	2.4576	2.2110	2.5046	3.0777
C10	1.4672	2.0470	2.0470	1.5534	2.2606	2.2039	1.5534	2.2606	2.2039		1.1016	2.1755	3.1123	2.7275
H11	2.1614	2.4478	2.4478	2.2581	2.9570	2.4576	2.2581	2.9570	2.4576	1.1016		3.0937	3.8729	3.7880
C12	2.9592	3.6519	3.6519	1.5521	2.2763	2.2110	1.5521	2.2763	2.2110	2.1755	3.0937		1.0931	1.0917
H13	4.0414	4.7075	4.7075	2.2726	2.9790	2.5046	2.2726	2.9790	2.5046	3.1123	3.8729	1.0931		1.7807
H14	2.9766	3.6713	3.6713	2.2017	2.4961	3.0777	2.2017	2.4961	3.0777	2.7275	3.7880	1.0917	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.286	N1	C10	C7	110.286
N1	C10	H11	113.527	H2	N1	H3	106.095
H2	N1	C10	109.734	H3	N1	C10	109.734
C4	C10	C7	88.387	C4	C10	H11	115.915
C4	C12	C7	88.489	C4	C12	H13	117.785
C4	C12	H14	111.178	H5	C4	H6	108.979
H5	C4	C10	116.638	H5	C4	C12	118.170
H6	C4	C10	111.151	H6	C4	C12	111.588
C7	C10	H11	115.915	C7	C12	H13	117.785
C7	C12	H14	111.178	H8	C7	H9	108.979
H8	C7	C10	116.638	H8	C7	C12	118.170
H9	C7	C10	111.151	H9	C7	C12	111.588
C10	C4	C12	89.139	C10	C7	C12	89.139
H13	C12	H14	109.119

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: B97D3/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	-0.317
2	H	0.119
3	H	0.119
4	C	-0.129
5	H	0.061
6	H	0.058
7	C	-0.129
8	H	0.061
9	H	0.058
10	C	0.036
11	H	0.053
12	C	-0.121
13	H	0.069
14	H	0.063

	x	y	z	Total
	0.246	1.139	0.000	1.165
CHELPG
AIM
ESP

	x	y	z
x	8.252	-0.626	0.000
y	-0.626	8.341	0.000
z	0.000	0.000	8.338

<r²>	114.719
(<r²>)^1/2	10.711

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)