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	hartrees
Energy at 0K	-211.733631
Energy at 298.15K	-211.745027
HF Energy	-211.119627
Nuclear repulsion energy	188.268724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3336	0.37
2	A'	3265	3016	46.73
3	A'	3232	2986	24.47
4	A'	3202	2958	33.53
5	A'	3183	2941	24.04
6	A'	3113	2875	86.01
7	A'	1769	1634	30.28
8	A'	1608	1485	3.96
9	A'	1575	1455	2.23
10	A'	1483	1370	24.67
11	A'	1387	1282	4.07
12	A'	1315	1214	2.47
13	A'	1240	1146	11.86
14	A'	1154	1066	7.90
15	A'	1026	948	12.09
16	A'	956	883	75.84
17	A'	942	870	32.11
18	A'	880	813	33.53
19	A'	710	656	0.98
20	A'	426	394	5.13
21	A'	186	172	1.85
22	A"	3700	3417	0.20
23	A"	3236	2989	12.20
24	A"	3179	2936	63.21
25	A"	1571	1451	1.43
26	A"	1439	1329	0.32
27	A"	1359	1255	0.87
28	A"	1342	1240	0.25
29	A"	1297	1198	0.38
30	A"	1237	1142	0.57
31	A"	1093	1009	0.21
32	A"	1003	926	0.55
33	A"	981	906	2.50
34	A"	820	757	0.76
35	A"	410	378	12.42
36	A"	306	283	36.77

Atom	x (Å)	y (Å)	z (Å)
N1	-1.442	0.817	0.000
H2	-1.774	1.323	0.811
H3	-1.774	1.323	-0.811
C4	0.518	-0.205	-1.072
H5	-0.115	-0.341	-1.947
H6	1.527	0.044	-1.398
C7	0.518	-0.205	1.072
H8	-0.115	-0.341	1.947
H9	1.527	0.044	1.398
C10	0.013	0.780	0.000
H11	0.478	1.771	0.000
C12	0.518	-1.313	0.000
H13	1.351	-2.014	0.000
H14	-0.415	-1.868	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0117	1.0117	2.4571	2.6261	3.3718	2.4571	2.6261	3.3718	1.4560	2.1441	2.8953	3.9770	2.8752
H2	1.0117		1.6221	3.3368	3.6236	4.1729	2.7672	2.6101	3.5887	2.0367	2.4355	3.5863	4.6428	3.5619
H3	1.0117	1.6221		2.7672	2.6101	3.5887	3.3368	3.6236	4.1729	2.0367	2.4355	3.5863	4.6428	3.5619
C4	2.4571	3.3368	2.7672		1.0887	1.0893	2.1436	3.0878	2.6792	1.5406	2.2487	1.5416	2.2612	2.1876
H5	2.6261	3.6236	2.6101	1.0887		1.7736	3.0878	3.8949	3.7460	2.2502	2.9332	2.2669	2.9562	2.4934
H6	3.3718	4.1729	3.5887	1.0893	1.7736		2.6792	3.7460	2.7952	2.1878	2.4571	2.1940	2.4938	3.0632
C7	2.4571	2.7672	3.3368	2.1436	3.0878	2.6792		1.0887	1.0893	1.5406	2.2487	1.5416	2.2612	2.1876
H8	2.6261	2.6101	3.6236	3.0878	3.8949	3.7460	1.0887		1.7736	2.2502	2.9332	2.2669	2.9562	2.4934
H9	3.3718	3.5887	4.1729	2.6792	3.7460	2.7952	1.0893	1.7736		2.1878	2.4571	2.1940	2.4938	3.0632
C10	1.4560	2.0367	2.0367	1.5406	2.2502	2.1878	1.5406	2.2502	2.1878		1.0952	2.1528	3.0971	2.6823
H11	2.1441	2.4355	2.4355	2.2487	2.9332	2.4571	2.2487	2.9332	2.4571	1.0952		3.0848	3.8844	3.7475
C12	2.8953	3.5863	3.5863	1.5416	2.2669	2.1940	1.5416	2.2669	2.1940	2.1528	3.0848		1.0881	1.0860
H13	3.9770	4.6428	4.6428	2.2612	2.9562	2.4938	2.2612	2.9562	2.4938	3.0971	3.8844	1.0881		1.7720
H14	2.8752	3.5619	3.5619	2.1876	2.4934	3.0632	2.1876	2.4934	3.0632	2.6823	3.7475	1.0860	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.132	N1	C10	C7	110.132
N1	C10	H11	113.623	H2	N1	H3	106.590
H2	N1	C10	109.938	H3	N1	C10	109.938
C4	C10	C7	88.169	C4	C10	H11	116.087
C4	C12	C7	88.095	C4	C12	H13	117.568
C4	C12	H14	111.549	H5	C4	H6	109.039
H5	C4	C10	116.655	H5	C4	C12	118.025
H6	C4	C10	111.434	H6	C4	C12	111.859
C7	C10	H11	116.087	C7	C12	H13	117.568
C7	C12	H14	111.549	H8	C7	H9	109.039
H8	C7	C10	116.655	H8	C7	C12	118.025
H9	C7	C10	111.434	H9	C7	C12	111.859
C10	C4	C12	88.611	C10	C7	C12	88.611
H13	C12	H14	109.186

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: CID/6-31G*

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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All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)