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	hartrees
Energy at 0K	-212.355132
Energy at 298.15K	-212.366071
HF Energy	-212.355132
Nuclear repulsion energy	186.532172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3354	2.65
2	A'	3063	3026	47.95
3	A'	3034	2997	17.05
4	A'	3005	2969	38.43
5	A'	2989	2953	15.87
6	A'	2893	2858	93.83
7	A'	1597	1577	18.74
8	A'	1446	1428	4.74
9	A'	1423	1406	2.84
10	A'	1330	1314	21.93
11	A'	1239	1224	7.43
12	A'	1201	1186	0.48
13	A'	1121	1108	6.84
14	A'	1057	1045	6.94
15	A'	945	934	5.27
16	A'	865	855	3.58
17	A'	827	817	66.97
18	A'	791	782	55.65
19	A'	647	639	1.36
20	A'	391	386	5.03
21	A'	150	148	1.02
22	A"	3476	3434	0.02
23	A"	3040	3003	8.34
24	A"	2985	2949	77.44
25	A"	1413	1396	3.82
26	A"	1297	1281	0.01
27	A"	1229	1214	0.37
28	A"	1217	1202	0.30
29	A"	1184	1169	1.13
30	A"	1129	1116	0.56
31	A"	998	986	0.10
32	A"	927	916	0.53
33	A"	897	886	1.49
34	A"	743	734	0.32
35	A"	382	378	8.25
36	A"	255	252	25.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.416	0.909	0.000
H2	-1.721	1.441	0.818
H3	-1.721	1.441	-0.818
C4	0.496	-0.238	-1.082
H5	-0.166	-0.359	-1.951
H6	1.512	-0.018	-1.436
C7	0.496	-0.238	1.082
H8	-0.166	-0.359	1.951
H9	1.512	-0.018	1.436
C10	0.046	0.781	0.000
H11	0.575	1.753	0.000
C12	0.496	-1.351	0.000
H13	1.330	-2.065	0.000
H14	-0.449	-1.903	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0227	1.0227	2.4786	2.6413	3.3904	2.4786	2.6413	3.3904	1.4670	2.1620	2.9600	4.0477	2.9738
H2	1.0227		1.6365	3.3690	3.6508	4.2031	2.7942	2.6348	3.6008	2.0560	2.4574	3.6579	4.7193	3.6705
H3	1.0227	1.6365		2.7942	2.6348	3.6008	3.3690	3.6508	4.2031	2.0560	2.4574	3.6579	4.7193	3.6705
C4	2.4786	3.3690	2.7942		1.0990	1.0981	2.1647	3.1072	2.7245	1.5537	2.2678	1.5521	2.2812	2.1995
H5	2.6413	3.6508	2.6348	1.0990		1.7882	3.1072	3.9021	3.7954	2.2697	2.9691	2.2866	2.9925	2.5044
H6	3.3904	4.2031	3.6008	1.0981	1.7882		2.7245	3.7954	2.8721	2.2027	2.4652	2.2070	2.5075	3.0765
C7	2.4786	2.7942	3.3690	2.1647	3.1072	2.7245		1.0990	1.0981	1.5537	2.2678	1.5521	2.2812	2.1995
H8	2.6413	2.6348	3.6508	3.1072	3.9021	3.7954	1.0990		1.7882	2.2697	2.9691	2.2866	2.9925	2.5044
H9	3.3904	3.6008	4.2031	2.7245	3.7954	2.8721	1.0981	1.7882		2.2027	2.4652	2.2070	2.5075	3.0765
C10	1.4670	2.0560	2.0560	1.5537	2.2697	2.2027	1.5537	2.2697	2.2027		1.1064	2.1790	3.1227	2.7298
H11	2.1620	2.4574	2.4574	2.2678	2.9691	2.4652	2.2678	2.9691	2.4652	1.1064		3.1046	3.8922	3.7970
C12	2.9600	3.6579	3.6579	1.5521	2.2866	2.2070	1.5521	2.2866	2.2070	2.1790	3.1046		1.0979	1.0951
H13	4.0477	4.7193	4.7193	2.2812	2.9925	2.5075	2.2812	2.9925	2.5075	3.1227	3.8922	1.0979		1.7863
H14	2.9738	3.6705	3.6705	2.1995	2.5044	3.0765	2.1995	2.5044	3.0765	2.7298	3.7970	1.0951	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.249	N1	C10	C7	110.249
N1	C10	H11	113.571	H2	N1	H3	106.276
H2	N1	C10	110.058	H3	N1	C10	110.058
C4	C10	C7	88.313	C4	C10	H11	115.951
C4	C12	C7	88.430	C4	C12	H13	117.806
C4	C12	H14	111.207	H5	C4	H6	108.960
H5	C4	C10	116.613	H5	C4	C12	118.197
H6	C4	C10	111.163	H6	C4	C12	111.624
C7	C10	H11	115.951	C7	C12	H13	117.806
C7	C12	H14	111.207	H8	C7	H9	108.960
H8	C7	C10	116.613	H8	C7	C12	118.197
H9	C7	C10	111.163	H9	C7	C12	111.624
C10	C4	C12	89.112	C10	C7	C12	89.112
H13	C12	H14	109.082

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.370
2	H	0.136
3	H	0.136
4	C	-0.144
5	H	0.062
6	H	0.048
7	C	-0.144
8	H	0.062
9	H	0.048
10	C	0.059
11	H	0.071
12	C	-0.084
13	H	0.063
14	H	0.057

	x	y	z	Total
	0.253	1.140	0.000	1.168
CHELPG
AIM
ESP

	x	y	z
x	8.491	-0.616	0.000
y	-0.616	8.615	0.000
z	0.000	0.000	8.575

<r²>	114.987
(<r²>)^1/2	10.723

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)