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	hartrees
Energy at 0K	-212.532103
Energy at 298.15K	-212.543239
Nuclear repulsion energy	187.744075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3369	0.60
2	A'	3167	3024	45.25
3	A'	3137	2995	17.87
4	A'	3102	2961	32.64
5	A'	3085	2945	17.46
6	A'	2994	2859	89.80
7	A'	1661	1586	20.03
8	A'	1501	1433	4.26
9	A'	1474	1407	2.28
10	A'	1395	1331	24.71
11	A'	1299	1240	3.75
12	A'	1250	1193	1.79
13	A'	1172	1119	8.10
14	A'	1101	1052	7.98
15	A'	986	941	7.23
16	A'	900	860	6.00
17	A'	878	838	78.67
18	A'	829	792	42.68
19	A'	664	634	0.87
20	A'	400	381	4.87
21	A'	160	153	1.30
22	A"	3613	3449	0.40
23	A"	3142	3000	8.36
24	A"	3081	2941	68.24
25	A"	1466	1399	1.79
26	A"	1358	1296	0.29
27	A"	1279	1221	0.41
28	A"	1264	1207	0.20
29	A"	1234	1178	0.59
30	A"	1175	1122	0.63
31	A"	1037	990	0.20
32	A"	964	920	0.59
33	A"	935	893	1.57
34	A"	769	734	0.84
35	A"	390	373	9.06
36	A"	279	266	26.95

Atom	x (Å)	y (Å)	z (Å)
N1	-1.430	0.855	0.000
H2	-1.745	1.374	0.811
H3	-1.745	1.374	-0.811
C4	0.509	-0.219	-1.076
H5	-0.136	-0.351	-1.946
H6	1.520	0.022	-1.415
C7	0.509	-0.219	1.076
H8	-0.136	-0.351	1.946
H9	1.520	0.022	1.415
C10	0.022	0.779	0.000
H11	0.520	1.760	0.000
C12	0.509	-1.327	0.000
H13	1.341	-2.034	0.000
H14	-0.429	-1.881	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		1.0137	1.0137	2.4640	2.6297	3.3758	2.4640	2.6297	3.3758	1.4541	2.1499	2.9189	4.0024	2.9128
H2	1.0137		1.6222	3.3442	3.6291	4.1768	2.7738	2.6182	3.5853	2.0338	2.4369	3.6110	4.6688	3.6038
H3	1.0137	1.6222		2.7738	2.6182	3.5853	3.3442	3.6291	4.1768	2.0338	2.4369	3.6110	4.6688	3.6038
C4	2.4640	3.3442	2.7738		1.0921	1.0926	2.1514	3.0932	2.6987	1.5464	2.2526	1.5440	2.2675	2.1909
H5	2.6297	3.6291	2.6182	1.0921		1.7786	3.0932	3.8929	3.7659	2.2564	2.9455	2.2711	2.9668	2.4930
H6	3.3758	4.1768	3.5853	1.0926	1.7786		2.6987	3.7659	2.8304	2.1951	2.4542	2.2005	2.5023	3.0695
C7	2.4640	2.7738	3.3442	2.1514	3.0932	2.6987		1.0921	1.0926	1.5464	2.2526	1.5440	2.2675	2.1909
H8	2.6297	2.6182	3.6291	3.0932	3.8929	3.7659	1.0921		1.7786	2.2564	2.9455	2.2711	2.9668	2.4930
H9	3.3758	3.5853	4.1768	2.6987	3.7659	2.8304	1.0926	1.7786		2.1951	2.4542	2.2005	2.5023	3.0695
C10	1.4541	2.0338	2.0338	1.5464	2.2564	2.1951	1.5464	2.2564	2.1951		1.0998	2.1617	3.1068	2.6983
H11	2.1499	2.4369	2.4369	2.2526	2.9455	2.4542	2.2526	2.9455	2.4542	1.0998		3.0868	3.8816	3.7627
C12	2.9189	3.6110	3.6110	1.5440	2.2711	2.2005	1.5440	2.2711	2.2005	2.1617	3.0868		1.0912	1.0902
H13	4.0024	4.6688	4.6688	2.2675	2.9668	2.5023	2.2675	2.9668	2.5023	3.1068	3.8816	1.0912		1.7766
H14	2.9128	3.6038	3.6038	2.1909	2.4930	3.0695	2.1909	2.4930	3.0695	2.6983	3.7627	1.0902	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	110.371	N1	C10	C7	110.371
N1	C10	H11	113.941	H2	N1	H3	106.285
H2	N1	C10	109.712	H3	N1	C10	109.712
C4	C10	C7	88.152	C4	C10	H11	115.666
C4	C12	C7	88.322	C4	C12	H13	117.702
C4	C12	H14	111.384	H5	C4	H6	109.005
H5	C4	C10	116.506	H5	C4	C12	117.957
H6	C4	C10	111.408	H6	C4	C12	112.008
C7	C10	H11	115.666	C7	C12	H13	117.702
C7	C12	H14	111.384	H8	C7	H9	109.005
H8	C7	C10	116.506	H8	C7	C12	117.957
H9	C7	C10	111.408	H9	C7	C12	112.008
C10	C4	C12	88.772	C10	C7	C12	88.772
H13	C12	H14	109.060

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.566
2	H	0.246
3	H	0.246
4	C	-0.253
5	H	0.122
6	H	0.124
7	C	-0.253
8	H	0.122
9	H	0.124
10	C	-0.009
11	H	0.079
12	C	-0.249
13	H	0.120
14	H	0.144

	x	y	z	Total
	0.189	1.163	0.000	1.178
CHELPG
AIM
ESP

	x	y	z
x	7.289	-0.564	0.000
y	-0.564	7.107	0.000
z	0.000	0.000	7.252

<r²>	112.832
(<r²>)^1/2	10.622

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)