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	hartrees
Energy at 0K	-133.016414
Energy at 298.15K	-133.022537
HF Energy	-133.016414
Nuclear repulsion energy	74.950993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3265	1.93
2	A'	3269	3149	21.09
3	A'	3169	3053	7.92
4	A'	1554	1497	0.95
5	A'	1310	1262	13.70
6	A'	1187	1144	20.35
7	A'	1108	1068	17.26
8	A'	1002	966	4.26
9	A'	856	824	6.53
10	A'	729	702	56.19
11	A"	3254	3134	0.54
12	A"	3161	3045	17.35
13	A"	1535	1479	0.87
14	A"	1288	1241	9.42
15	A"	1173	1130	6.88
16	A"	1121	1079	9.59
17	A"	908	875	13.90
18	A"	826	796	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.901	0.000
H2	0.912	1.299	0.000
C3	-0.039	-0.410	0.751
C4	-0.039	-0.410	-0.751
H5	-0.960	-0.616	1.282
H6	0.871	-0.731	1.248
H7	-0.960	-0.616	-1.282
H8	0.871	-0.731	-1.248

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0309	1.5108	1.5108	2.1894	2.2479	2.1894	2.2479
H2	1.0309		2.0949	2.0949	2.9689	2.3841	2.9689	2.3841
C3	1.5108	2.0949		1.5017	1.0829	1.0859	2.2413	2.2201
C4	1.5108	2.0949	1.5017		2.2413	2.2201	1.0829	1.0859
H5	2.1894	2.9689	1.0829	2.2413		1.8348	2.5643	3.1256
H6	2.2479	2.3841	1.0859	2.2201	1.8348		3.1256	2.4969
H7	2.1894	2.9689	2.2413	1.0829	2.5643	3.1256		1.8348
H8	2.2479	2.3841	2.2201	1.0859	3.1256	2.4969	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	60.200	N1	C3	H5	114.135
N1	C3	H6	119.003	N1	C4	C3	60.200
N1	C4	H7	114.135	N1	C4	H8	119.003
H2	N1	C3	109.568	H2	N1	C4	109.568
C3	N1	C4	59.599	C3	C4	H7	119.384
C3	C4	H8	117.274	C4	C3	H5	119.384
C4	C3	H6	117.274	H5	C3	H6	115.555
H7	C4	H8	115.555

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: HSEh1PBE/3-21G

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	-0.541
2	H	0.289
3	C	-0.340
4	C	-0.340
5	H	0.245
6	H	0.221
7	H	0.245
8	H	0.221

	x	y	z	Total
	1.562	-1.337	0.000	2.056
CHELPG
AIM
ESP

	x	y	z
x	3.474	0.241	0.000
y	0.241	3.267	0.000
z	0.000	0.000	4.147

<r²>	40.474
(<r²>)^1/2	6.362

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)