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	hartrees
Energy at 0K	-211.481193
Energy at 298.15K	-211.492198
Nuclear repulsion energy	189.059461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3378	0.15
2	A'	3071	3037	26.17
3	A'	3040	3006	18.14
4	A'	3009	2976	29.55
5	A'	2987	2955	10.48
6	A'	2888	2856	92.42
7	A'	1571	1553	25.83
8	A'	1420	1404	9.73
9	A'	1392	1377	6.28
10	A'	1329	1314	18.75
11	A'	1234	1220	13.27
12	A'	1199	1186	1.44
13	A'	1138	1125	6.42
14	A'	1071	1059	4.48
15	A'	962	951	2.28
16	A'	884	874	2.60
17	A'	846	837	26.02
18	A'	770	761	115.35
19	A'	634	627	3.93
20	A'	391	387	4.63
21	A'	178	176	1.14
22	A"	3502	3464	2.09
23	A"	3044	3011	7.79
24	A"	2983	2951	59.68
25	A"	1382	1367	8.64
26	A"	1297	1283	0.11
27	A"	1220	1207	1.23
28	A"	1206	1193	0.25
29	A"	1178	1166	2.05
30	A"	1111	1099	0.54
31	A"	992	981	0.03
32	A"	944	934	1.15
33	A"	912	902	1.25
34	A"	747	739	0.57
35	A"	387	383	10.47
36	A"	251	248	23.18

Atom	x (Å)	y (Å)	z (Å)
N1	-1.440	0.768	0.000
H2	-1.811	1.245	0.824
H3	-1.811	1.245	-0.824
C4	0.525	-0.189	-1.063
H5	-0.103	-0.323	-1.956
H6	1.545	0.077	-1.376
C7	0.525	-0.189	1.063
H8	-0.103	-0.323	1.956
H9	1.545	0.077	1.376
C10	0.000	0.782	0.000
H11	0.452	1.793	0.000
C12	0.525	-1.291	0.000
H13	1.353	-2.010	0.000
H14	-0.428	-1.834	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0219	1.0219	2.4305	2.6079	3.3583	2.4305	2.6079	3.3583	1.4403	2.1522	2.8459	3.9399	2.7922
H2	1.0219		1.6477	3.3281	3.6196	4.1791	2.7519	2.5802	3.5960	2.0433	2.4703	3.5451	4.6145	3.4751
H3	1.0219	1.6477		2.7519	2.5802	3.5960	3.3281	3.6196	4.1791	2.0433	2.4703	3.5451	4.6145	3.4751
C4	2.4305	3.3281	2.7519		1.0994	1.0994	2.1264	3.0863	2.6570	1.5325	2.2509	1.5310	2.2657	2.1781
H5	2.6079	3.6196	2.5802	1.0994		1.7922	3.0863	3.9111	3.7381	2.2484	2.9346	2.2705	2.9654	2.4927
H6	3.3583	4.1791	3.5960	1.0994	1.7922		2.6570	3.7381	2.7515	2.1851	2.4559	2.1919	2.5074	3.0721
C7	2.4305	2.7519	3.3281	2.1264	3.0863	2.6570		1.0994	1.0994	1.5325	2.2509	1.5310	2.2657	2.1781
H8	2.6079	2.5802	3.6196	3.0863	3.9111	3.7381	1.0994		1.7922	2.2484	2.9346	2.2705	2.9654	2.4927
H9	3.3583	3.5960	4.1791	2.6570	3.7381	2.7515	1.0994	1.7922		2.1851	2.4559	2.1919	2.5074	3.0721
C10	1.4403	2.0433	2.0433	1.5325	2.2484	2.1851	1.5325	2.2484	2.1851		1.1079	2.1380	3.1029	2.6509
H11	2.1522	2.4703	2.4703	2.2509	2.9346	2.4559	2.2509	2.9346	2.4559	1.1079		3.0850	3.9090	3.7329
C12	2.8459	3.5451	3.5451	1.5310	2.2705	2.1919	1.5310	2.2705	2.1919	2.1380	3.0850		1.0975	1.0968
H13	3.9399	4.6145	4.6145	2.2657	2.9654	2.5074	2.2657	2.9654	2.5074	3.1029	3.9090	1.0975		1.7901
H14	2.7922	3.4751	3.4751	2.1781	2.4927	3.0721	2.1781	2.4927	3.0721	2.6509	3.7329	1.0968	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.648	N1	C10	C7	109.648
N1	C10	H11	114.629	H2	N1	H3	107.447
H2	N1	C10	111.027	H3	N1	C10	111.027
C4	C10	C7	87.855	C4	C10	H11	116.030
C4	C12	C7	87.968	C4	C12	H13	118.146
C4	C12	H14	110.887	H5	C4	H6	109.191
H5	C4	C10	116.395	H5	C4	C12	118.432
H6	C4	C10	111.175	H6	C4	C12	111.829
C7	C10	H11	116.030	C7	C12	H13	118.146
C7	C12	H14	110.887	H8	C7	H9	109.191
H8	C7	C10	116.395	H8	C7	C12	118.432
H9	C7	C10	111.175	H9	C7	C12	111.829
C10	C4	C12	88.519	C10	C7	C12	88.519
H13	C12	H14	109.333

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: LSDA/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	-0.325
2	H	0.140
3	H	0.140
4	C	-0.222
5	H	0.106
6	H	0.104
7	C	-0.222
8	H	0.106
9	H	0.104
10	C	-0.047
11	H	0.100
12	C	-0.200
13	H	0.113
14	H	0.105

	x	y	z	Total
	0.002	1.168	0.000	1.168
CHELPG
AIM
ESP

	x	y	z
x	8.444	-0.536	0.000
y	-0.536	8.289	0.000
z	0.000	0.000	8.371

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)