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	hartrees
Energy at 0K	-133.742954
Energy at 298.15K	-133.749055
HF Energy	-133.742954
Nuclear repulsion energy	75.624771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3326	1.88
2	A'	3143	3091	38.94
3	A'	3057	3007	18.74
4	A'	1505	1481	1.35
5	A'	1288	1267	3.59
6	A'	1223	1203	18.54
7	A'	1086	1068	9.32
8	A'	987	970	4.74
9	A'	868	854	46.54
10	A'	747	735	26.90
11	A"	3129	3078	0.84
12	A"	3053	3002	33.65
13	A"	1475	1450	0.03
14	A"	1250	1229	8.60
15	A"	1122	1103	2.76
16	A"	1061	1043	3.43
17	A"	894	879	11.22
18	A"	861	847	0.61

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.880	0.000
H2	0.914	1.270	0.000
C3	-0.039	-0.398	0.745
C4	-0.039	-0.398	-0.745
H5	-0.965	-0.607	1.293
H6	0.875	-0.721	1.260
H7	-0.965	-0.607	-1.293
H8	0.875	-0.721	-1.260

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0289	1.4795	1.4795	2.1774	2.2331	2.1774	2.2331
H2	1.0289		2.0599	2.0599	2.9533	2.3563	2.9533	2.3563
C3	1.4795	2.0599		1.4896	1.0960	1.0975	2.2478	2.2266
C4	1.4795	2.0599	1.4896		2.2478	2.2266	1.0960	1.0975
H5	2.1774	2.9533	1.0960	2.2478		1.8434	2.5855	3.1485
H6	2.2331	2.3563	1.0975	2.2266	1.8434		3.1485	2.5197
H7	2.1774	2.9533	2.2478	1.0960	2.5855	3.1485		1.8434
H8	2.2331	2.3563	2.2266	1.0975	3.1485	2.5197	1.8434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.775	N1	C3	H5	114.615
N1	C3	H6	119.383	N1	C4	C3	59.775
N1	C4	H7	114.615	N1	C4	H8	119.383
H2	N1	C3	109.082	H2	N1	C4	109.082
C3	N1	C4	60.451	C3	C4	H7	119.996
C3	C4	H8	117.989	C4	C3	H5	119.996
C4	C3	H6	117.989	H5	C3	H6	114.362
H7	C4	H8	114.362

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: PBEPBEultrafine/6-31G*

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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Number	Element	Mulliken
1	N	-0.495
2	H	0.307
3	C	-0.237
4	C	-0.237
5	H	0.173
6	H	0.158
7	H	0.173
8	H	0.158

	x	y	z	Total
	1.373	-1.045	0.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	3.879	0.208	0.000
y	0.208	3.624	-0.005
z	0.000	-0.005	4.469

<r²>	39.957
(<r²>)^1/2	6.321

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)