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	hartrees
Energy at 0K	-211.198756
Energy at 298.15K	-211.210184
Nuclear repulsion energy	188.122457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3378	0.03
2	A'	3252	2959	85.57
3	A'	3219	2929	22.62
4	A'	3201	2913	43.68
5	A'	3182	2896	47.50
6	A'	3121	2840	91.38
7	A'	1789	1628	27.56
8	A'	1629	1483	3.56
9	A'	1596	1453	1.90
10	A'	1512	1376	27.84
11	A'	1419	1291	2.74
12	A'	1343	1222	2.21
13	A'	1262	1148	13.68
14	A'	1157	1053	9.16
15	A'	1019	927	6.84
16	A'	953	868	33.61
17	A'	944	859	72.11
18	A'	874	795	34.37
19	A'	724	659	0.81
20	A'	430	391	4.87
21	A'	160	146	1.11
22	A"	3789	3448	0.96
23	A"	3224	2934	19.74
24	A"	3178	2892	94.38
25	A"	1592	1449	1.92
26	A"	1468	1336	0.60
27	A"	1391	1266	0.17
28	A"	1378	1255	0.57
29	A"	1324	1205	0.61
30	A"	1271	1156	0.23
31	A"	1111	1011	0.15
32	A"	999	909	0.21
33	A"	982	894	2.57
34	A"	822	748	0.14
35	A"	419	381	8.94
36	A"	293	266	29.60

Atom	x (Å)	y (Å)	z (Å)
N1	-1.407	0.914	0.000
H2	-1.715	1.419	0.805
H3	-1.715	1.419	-0.805
C4	0.496	-0.236	-1.076
H5	-0.160	-0.363	-1.927
H6	1.495	-0.015	-1.430
C7	0.496	-0.236	1.076
H8	-0.160	-0.363	1.927
H9	1.495	-0.015	1.430
C10	0.037	0.770	0.000
H11	0.558	1.725	0.000
C12	0.496	-1.343	0.000
H13	1.329	-2.033	0.000
H14	-0.426	-1.906	0.000

	N1	H2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14
N1		0.9988	0.9988	2.4696	2.6271	3.3657	2.4696	2.6271	3.3657	1.4513	2.1254	2.9521	4.0211	2.9861
H2	0.9988		1.6095	3.3409	3.6138	4.1658	2.7748	2.6184	3.5706	2.0343	2.4303	3.6283	4.6722	3.6562
H3	0.9988	1.6095		2.7748	2.6184	3.5706	3.3409	3.6138	4.1658	2.0343	2.4303	3.6283	4.6722	3.6562
C4	2.4696	3.3409	2.7748		1.0821	1.0831	2.1510	3.0761	2.7068	1.5426	2.2371	1.5436	2.2539	2.1901
H5	2.6271	3.6138	2.6184	1.0821		1.7622	3.0761	3.8545	3.7593	2.2445	2.9305	2.2592	2.9526	2.4833
H6	3.3657	4.1658	3.5706	1.0831	1.7622		2.7068	3.7593	2.8608	2.1879	2.4391	2.1929	2.4793	3.0518
C7	2.4696	2.7748	3.3409	2.1510	3.0761	2.7068		1.0821	1.0831	1.5426	2.2371	1.5436	2.2539	2.1901
H8	2.6271	2.6184	3.6138	3.0761	3.8545	3.7593	1.0821		1.7622	2.2445	2.9305	2.2592	2.9526	2.4833
H9	3.3657	3.5706	4.1658	2.7068	3.7593	2.8608	1.0831	1.7622		2.1879	2.4391	2.1929	2.4793	3.0518
C10	1.4513	2.0343	2.0343	1.5426	2.2445	2.1879	1.5426	2.2445	2.1879		1.0871	2.1627	3.0866	2.7165
H11	2.1254	2.4303	2.4303	2.2371	2.9305	2.4391	2.2371	2.9305	2.4391	1.0871		3.0684	3.8359	3.7619
C12	2.9521	3.6283	3.6283	1.5436	2.2592	2.1929	1.5436	2.2592	2.1929	2.1627	3.0684		1.0817	1.0802
H13	4.0211	4.6722	4.6722	2.2539	2.9526	2.4793	2.2539	2.9526	2.4793	3.0866	3.8359	1.0817		1.7594
H14	2.9861	3.6562	3.6562	2.1901	2.4833	3.0518	2.1901	2.4833	3.0518	2.7165	3.7619	1.0802	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C10	C4	111.120	N1	C10	C7	111.120
N1	C10	H11	112.935	H2	N1	H3	107.357
H2	N1	C10	110.914	H3	N1	C10	110.914
C4	C10	C7	88.408	C4	C10	H11	115.488
C4	C12	C7	88.338	C4	C12	H13	117.225
C4	C12	H14	111.960	H5	C4	H6	108.948
H5	C4	C10	116.457	H5	C4	C12	117.654
H6	C4	C10	111.673	H6	C4	C12	112.010
C7	C10	H11	115.488	C7	C12	H13	117.225
C7	C12	H14	111.960	H8	C7	H9	108.948
H8	C7	C10	116.457	H8	C7	C12	117.654
H9	C7	C10	111.673	H9	C7	C12	112.010
C10	C4	C12	88.976	C10	C7	C12	88.976
H13	C12	H14	108.948

All results from a given calculation for C₄H₉N (Cyclobutylamine)

using model chemistry: HF/cc-pVTZ

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	CHELPG	AIM	ESP
1	N	-0.400	-0.920	-1.186	-0.903
2	H	0.141	0.320	0.358	0.315
3	H	0.141	0.320	0.358	0.315
4	C	-0.218	-0.193	0.116	-0.259
5	H	0.103	0.048	-0.058	0.068
6	H	0.102	0.029	-0.065	0.051
7	C	-0.218	-0.193	0.116	-0.259
8	H	0.103	0.048	-0.058	0.068
9	H	0.102	0.029	-0.065	0.051
10	C	0.033	0.539	0.536	0.566
11	H	0.100	-0.118	-0.089	-0.118
12	C	-0.198	0.138	0.128	0.129
13	H	0.110	-0.031	-0.067	-0.016
14	H	0.100	-0.017	-0.043	-0.007

	x	y	z	Total
	0.328	1.189	0.000	1.234
CHELPG
AIM	-0.528	0.063	0.000	0.532
ESP	0.317	1.176	0.000	1.218

	x	y	z
x	7.406	-0.523	0.000
y	-0.523	7.546	0.000
z	0.000	0.000	7.609

<r²>	113.484
(<r²>)^1/2	10.653

All results from a given calculation for C4H9N (Cyclobutylamine)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉N (Cyclobutylamine)