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	hartrees
Energy at 0K	-133.914488
Energy at 298.15K	-133.920684
Nuclear repulsion energy	76.460288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3388	0.14
2	A'	3225	3078	46.79
3	A'	3134	2992	19.96
4	A'	1549	1478	0.91
5	A'	1324	1263	3.35
6	A'	1271	1213	23.70
7	A'	1130	1079	8.49
8	A'	1017	970	7.51
9	A'	906	865	65.10
10	A'	787	752	25.90
11	A"	3211	3064	0.98
12	A"	3127	2985	40.73
13	A"	1512	1444	0.24
14	A"	1297	1237	10.91
15	A"	1163	1110	2.95
16	A"	1112	1061	4.12
17	A"	937	895	13.77
18	A"	908	867	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.867	0.000
H2	0.890	1.274	0.000
C3	-0.038	-0.394	0.739
C4	-0.038	-0.394	-0.739
H5	-0.953	-0.604	1.282
H6	0.871	-0.705	1.245
H7	-0.953	-0.604	-1.282
H8	0.871	-0.705	-1.245

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0133	1.4611	1.4611	2.1546	2.2016	2.1546	2.2016
H2	1.0133		2.0466	2.0466	2.9264	2.3383	2.9264	2.3383
C3	1.4611	2.0466		1.4780	1.0842	1.0860	2.2285	2.2045
C4	1.4611	2.0466	1.4780		2.2285	2.2045	1.0842	1.0860
H5	2.1546	2.9264	1.0842	2.2285		1.8266	2.5648	3.1183
H6	2.2016	2.3383	1.0860	2.2045	1.8266		3.1183	2.4903
H7	2.1546	2.9264	2.2285	1.0842	2.5648	3.1183		1.8266
H8	2.2016	2.3383	2.2045	1.0860	3.1183	2.4903	1.8266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.617	N1	C3	H5	114.865
N1	C3	H6	118.879	N1	C4	C3	59.617
N1	C4	H7	114.865	N1	C4	H8	118.879
H2	N1	C3	110.293	H2	N1	C4	110.293
C3	N1	C4	60.766	C3	C4	H7	120.081
C3	C4	H8	117.780	C4	C3	H5	120.081
C4	C3	H6	117.780	H5	C3	H6	114.637
H7	C4	H8	114.637

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: mPW1PW91/6-311G*

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	-0.473
2	H	0.317
3	C	-0.376
4	C	-0.376
5	H	0.234
6	H	0.220
7	H	0.234
8	H	0.220

	x	y	z	Total
	1.414	-1.092	0.000	1.786
CHELPG
AIM
ESP

<r²>	39.430
(<r²>)^1/2	6.279

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)