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	hartrees
Energy at 0K	-133.930954
Energy at 298.15K	-133.937117
HF Energy	-133.930954
Nuclear repulsion energy	75.995872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3319	1.83
2	A'	3221	3090	45.75
3	A'	3133	3006	19.41
4	A'	1561	1497	1.85
5	A'	1319	1266	5.68
6	A'	1257	1206	16.60
7	A'	1128	1082	5.92
8	A'	1014	973	7.48
9	A'	893	857	52.87
10	A'	772	740	26.32
11	A"	3207	3077	1.13
12	A"	3127	3000	39.23
13	A"	1531	1468	0.41
14	A"	1291	1239	8.50
15	A"	1168	1120	2.40
16	A"	1110	1065	2.57
17	A"	918	881	12.33
18	A"	883	847	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.869	0.000
H2	0.889	1.293	0.000
C3	-0.038	-0.394	0.742
C4	-0.038	-0.394	-0.742
H5	-0.954	-0.603	1.291
H6	0.872	-0.718	1.246
H7	-0.954	-0.603	-1.291
H8	0.872	-0.718	-1.246

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0190	1.4651	1.4651	2.1611	2.2135	2.1611	2.2135
H2	1.0190		2.0629	2.0629	2.9417	2.3658	2.9417	2.3658
C3	1.4651	2.0629		1.4834	1.0878	1.0895	2.2388	2.2097
C4	1.4651	2.0629	1.4834		2.2388	2.2097	1.0878	1.0895
H5	2.1611	2.9417	1.0878	2.2388		1.8299	2.5812	3.1272
H6	2.2135	2.3658	1.0895	2.2097	1.8299		3.1272	2.4914
H7	2.1611	2.9417	2.2388	1.0878	2.5812	3.1272		1.8299
H8	2.2135	2.3658	2.2097	1.0895	3.1272	2.4914	1.8299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.586	N1	C3	H5	114.872
N1	C3	H6	119.382	N1	C4	C3	59.586
N1	C4	H7	114.872	N1	C4	H8	119.382
H2	N1	C3	111.016	H2	N1	C4	111.016
C3	N1	C4	60.827	C3	C4	H7	120.303
C3	C4	H8	117.557	C4	C3	H5	120.303
C4	C3	H6	117.557	H5	C3	H6	114.377
H7	C4	H8	114.377

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: TPSSh/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	-0.531
2	H	0.316
3	C	-0.235
4	C	-0.235
5	H	0.179
6	H	0.164
7	H	0.179
8	H	0.164

	x	y	z	Total
	1.399	-1.127	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	3.801	0.209	0.000
y	0.209	3.573	0.000
z	0.000	0.000	4.412

<r²>	39.635
(<r²>)^1/2	6.296

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)