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	hartrees
Energy at 0K	-211.441258
Energy at 298.15K	-211.452314
Nuclear repulsion energy	188.888350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3349	1.92
2	A'	3074	3024	32.23
3	A'	3037	2988	25.97
4	A'	3009	2960	33.54
5	A'	2985	2936	12.35
6	A'	2877	2830	111.24
7	A'	1633	1606	38.52
8	A'	1440	1417	9.38
9	A'	1409	1386	7.29
10	A'	1339	1317	16.73
11	A'	1242	1222	17.39
12	A'	1210	1190	1.35
13	A'	1144	1125	6.95
14	A'	1078	1060	4.92
15	A'	968	952	2.20
16	A'	890	875	3.05
17	A'	858	844	38.82
18	A'	785	772	120.70
19	A'	638	628	3.78
20	A'	397	391	5.06
21	A'	180	177	1.58
22	A"	3491	3434	0.13
23	A"	3041	2992	8.85
24	A"	2981	2932	68.48
25	A"	1403	1380	9.53
26	A"	1312	1291	0.26
27	A"	1234	1214	2.31
28	A"	1211	1191	0.00
29	A"	1189	1170	2.17
30	A"	1117	1099	0.99
31	A"	1007	991	0.11
32	A"	949	933	1.55
33	A"	919	904	1.81
34	A"	758	746	0.90
35	A"	392	385	15.33
36	A"	276	271	30.13

Atom	x (Å)	y (Å)	z (Å)
N1	-1.446	0.750	0.000
H2	-1.817	1.229	0.825
H3	-1.817	1.229	-0.825
C4	0.528	-0.184	-1.065
H5	-0.097	-0.322	-1.962
H6	1.550	0.088	-1.375
C7	0.528	-0.184	1.065
H8	-0.097	-0.322	1.962
H9	1.550	0.088	1.375
C10	-0.005	0.785	0.000
H11	0.436	1.806	0.000
C12	0.528	-1.286	0.000
H13	1.357	-2.010	0.000
H14	-0.429	-1.825	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0240	1.0240	2.4295	2.6106	3.3626	2.4295	2.6106	3.3626	1.4418	2.1584	2.8359	3.9335	2.7676
H2	1.0240		1.6508	3.3267	3.6234	4.1811	2.7481	2.5792	3.5974	2.0401	2.4679	3.5365	4.6092	3.4539
H3	1.0240	1.6508		2.7481	2.5792	3.5974	3.3267	3.6234	4.1811	2.0401	2.4679	3.5365	4.6092	3.4539
C4	2.4295	3.3267	2.7481		1.1022	1.1022	2.1293	3.0934	2.6593	1.5350	2.2582	1.5327	2.2708	2.1781
H5	2.6106	3.6234	2.5792	1.1022		1.7960	3.0934	3.9234	3.7440	2.2543	2.9425	2.2738	2.9688	2.4936
H6	3.3626	4.1811	3.5974	1.1022	1.7960		2.6593	3.7440	2.7507	2.1898	2.4663	2.1966	2.5165	3.0774
C7	2.4295	2.7481	3.3267	2.1293	3.0934	2.6593		1.1022	1.1022	1.5350	2.2582	1.5327	2.2708	2.1781
H8	2.6106	2.5792	3.6234	3.0934	3.9234	3.7440	1.1022		1.7960	2.2543	2.9425	2.2738	2.9688	2.4936
H9	3.3626	3.5974	4.1811	2.6593	3.7440	2.7507	1.1022	1.7960		2.1898	2.4663	2.1966	2.5165	3.0774
C10	1.4418	2.0401	2.0401	1.5350	2.2543	2.1898	1.5350	2.2543	2.1898		1.1116	2.1390	3.1095	2.6443
H11	2.1584	2.4679	2.4679	2.2582	2.9425	2.4663	2.2582	2.9425	2.4663	1.1116		3.0933	3.9255	3.7322
C12	2.8359	3.5365	3.5365	1.5327	2.2738	2.1966	1.5327	2.2738	2.1966	2.1390	3.0933		1.1003	1.0988
H13	3.9335	4.6092	4.6092	2.2708	2.9688	2.5165	2.2708	2.9688	2.5165	3.1095	3.9255	1.1003		1.7959
H14	2.7676	3.4539	3.4539	2.1781	2.4936	3.0774	2.1781	2.4936	3.0774	2.6443	3.7322	1.0988	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	109.358	N1	C10	C7	109.358
N1	C10	H11	114.789	H2	N1	H3	107.431
H2	N1	C10	110.510	H3	N1	C10	110.510
C4	C10	C7	87.828	C4	C10	H11	116.211
C4	C12	C7	87.991	C4	C12	H13	118.259
C4	C12	H14	110.641	H5	C4	H6	109.122
H5	C4	C10	116.516	H5	C4	C12	118.375
H6	C4	C10	111.214	H6	C4	C12	111.913
C7	C10	H11	116.211	C7	C12	H13	118.259
C7	C12	H14	110.641	H8	C7	H9	109.122
H8	C7	C10	116.516	H8	C7	C12	118.375
H9	C7	C10	111.214	H9	C7	C12	111.913
C10	C4	C12	88.413	C10	C7	C12	88.413
H13	C12	H14	109.501

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: LSDA/6-311G*

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	-0.759
2	H	0.332
3	H	0.332
4	C	-0.458
5	H	0.233
6	H	0.233
7	C	-0.458
8	H	0.233
9	H	0.233
10	C	-0.171
11	H	0.218
12	C	-0.454
13	H	0.235
14	H	0.251

	x	y	z	Total
	-0.039	1.333	0.000	1.333
CHELPG
AIM
ESP

	x	y	z
x	7.962	-0.497	0.000
y	-0.497	7.678	0.000
z	0.000	0.000	7.887

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: LSDA/6-311G*

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)