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	hartrees
Energy at 0K	-212.278602
Energy at 298.15K	-212.289563
Nuclear repulsion energy	186.054493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3352	3333	5.74
2	A'	3070	3052	45.48
3	A'	3039	3021	21.73
4	A'	3003	2986	33.53
5	A'	2985	2968	15.66
6	A'	2871	2854	107.78
7	A'	1585	1576	12.78
8	A'	1421	1413	5.47
9	A'	1389	1381	2.18
10	A'	1323	1315	21.67
11	A'	1235	1228	2.88
12	A'	1191	1185	0.78
13	A'	1118	1112	6.76
14	A'	1062	1056	7.51
15	A'	957	952	9.77
16	A'	869	864	6.91
17	A'	845	840	85.07
18	A'	802	797	19.29
19	A'	641	637	0.83
20	A'	390	388	4.39
21	A'	145	145	1.21
22	A"	3431	3411	0.59
23	A"	3044	3027	6.42
24	A"	2982	2964	73.59
25	A"	1383	1375	2.42
26	A"	1299	1291	0.10
27	A"	1224	1217	0.13
28	A"	1204	1197	0.19
29	A"	1181	1174	0.15
30	A"	1117	1110	1.28
31	A"	995	989	0.37
32	A"	934	929	0.46
33	A"	901	896	1.15
34	A"	740	735	0.74
35	A"	376	374	8.68
36	A"	276	274	28.01

Atom	x (Å)	y (Å)	z (Å)
N1	-1.439	0.862	0.000
H2	-1.740	1.416	0.816
H3	-1.740	1.416	-0.816
C4	0.510	-0.224	-1.083
H5	-0.153	-0.356	-1.962
H6	1.533	0.016	-1.435
C7	0.510	-0.224	1.083
H8	-0.153	-0.356	1.962
H9	1.533	0.016	1.435
C10	0.027	0.786	0.000
H11	0.546	1.777	0.000
C12	0.510	-1.338	0.000
H13	1.353	-2.057	0.000
H14	-0.444	-1.898	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0319	1.0319	2.4795	2.6432	3.4066	2.4795	2.6432	3.4066	1.4677	2.1857	2.9387	4.0386	2.9335
H2	1.0319		1.6328	3.3705	3.6580	4.2122	2.7971	2.6406	3.6133	2.0461	2.4546	3.6490	4.7217	3.6510
H3	1.0319	1.6328		2.7971	2.6406	3.6133	3.3705	3.6580	4.2122	2.0461	2.4546	3.6490	4.7217	3.6510
C4	2.4795	3.3705	2.7971		1.1088	1.1086	2.1661	3.1193	2.7289	1.5578	2.2754	1.5538	2.2898	2.2104
H5	2.6432	3.6580	2.6406	1.1088		1.8053	3.1193	3.9243	3.8110	2.2777	2.9813	2.2921	3.0017	2.5125
H6	3.4066	4.2122	3.6133	1.1086	1.8053		2.7289	3.8110	2.8706	2.2181	2.4762	2.2232	2.5282	3.1042
C7	2.4795	2.7971	3.3705	2.1661	3.1193	2.7289		1.1088	1.1086	1.5578	2.2754	1.5538	2.2898	2.2104
H8	2.6432	2.6406	3.6580	3.1193	3.9243	3.8110	1.1088		1.8053	2.2777	2.9813	2.2921	3.0017	2.5125
H9	3.4066	3.6133	4.2122	2.7289	3.8110	2.8706	1.1086	1.8053		2.2181	2.4762	2.2232	2.5282	3.1042
C10	1.4677	2.0461	2.0461	1.5578	2.2777	2.2181	1.5578	2.2777	2.2181		1.1182	2.1787	3.1371	2.7255
H11	2.1857	2.4546	2.4546	2.2754	2.9813	2.4762	2.2754	2.9813	2.4762	1.1182		3.1151	3.9175	3.8060
C12	2.9387	3.6490	3.6490	1.5538	2.2921	2.2232	1.5538	2.2921	2.2232	2.1787	3.1151		1.1078	1.1063
H13	4.0386	4.7217	4.7217	2.2898	3.0017	2.5282	2.2898	3.0017	2.5282	3.1371	3.9175	1.1078		1.8041
H14	2.9335	3.6510	3.6510	2.2104	2.5125	3.1042	2.2104	2.5125	3.1042	2.7255	3.8060	1.1063	1.8041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.045	N1	C10	C7	110.045
N1	C10	H11	114.720	H2	N1	H3	104.597
H2	N1	C10	108.637	H3	N1	C10	108.637
C4	C10	C7	88.094	C4	C10	H11	115.503
C4	C12	C7	88.379	C4	C12	H13	117.724
C4	C12	H14	111.279	H5	C4	H6	109.004
H5	C4	C10	116.316	H5	C4	C12	117.854
H6	C4	C10	111.473	H6	C4	C12	112.153
C7	C10	H11	115.503	C7	C12	H13	117.724
C7	C12	H14	111.279	H8	C7	H9	109.004
H8	C7	C10	116.316	H8	C7	C12	117.854
H9	C7	C10	111.473	H9	C7	C12	112.153
C10	C4	C12	88.879	C10	C7	C12	88.879
H13	C12	H14	109.143

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.138
2	H	0.075
3	H	0.075
4	C	0.034
5	H	0.008
6	H	0.014
7	C	0.034
8	H	0.008
9	H	0.014
10	C	-0.113
11	H	-0.026
12	C	-0.028
13	H	0.013
14	H	0.030

	x	y	z	Total
	0.088	1.185	0.000	1.189
CHELPG
AIM
ESP

	x	y	z
x	7.797	-0.611	0.000
y	-0.611	7.638	0.000
z	0.000	0.000	7.757

<r²>	114.863
(<r²>)^1/2	10.717

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)