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	hartrees
Energy at 0K	-133.873977
Energy at 298.15K	-133.880045
Nuclear repulsion energy	75.082417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3356	1.47
2	A'	3127	3121	33.04
3	A'	3036	3030	19.19
4	A'	1466	1463	0.96
5	A'	1249	1247	5.50
6	A'	1187	1185	13.06
7	A'	1063	1061	9.10
8	A'	976	974	6.24
9	A'	821	820	37.73
10	A'	744	742	27.52
11	A"	3114	3108	0.40
12	A"	3033	3027	34.26
13	A"	1443	1440	0.07
14	A"	1215	1213	8.85
15	A"	1108	1106	1.91
16	A"	1058	1056	1.27
17	A"	880	878	10.70
18	A"	788	787	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.891	0.000
H2	0.913	1.282	0.000
C3	-0.039	-0.406	0.749
C4	-0.039	-0.406	-0.749
H5	-0.969	-0.611	1.295
H6	0.879	-0.714	1.268
H7	-0.969	-0.611	-1.295
H8	0.879	-0.714	-1.268

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0289	1.4976	1.4976	2.1902	2.2421	2.1902	2.2421
H2	1.0289		2.0775	2.0775	2.9667	2.3653	2.9667	2.3653
C3	1.4976	2.0775		1.4987	1.0974	1.0985	2.2548	2.2379
C4	1.4976	2.0775	1.4987		2.2548	2.2379	1.0974	1.0985
H5	2.1902	2.9667	1.0974	2.2548		1.8507	2.5891	3.1611
H6	2.2421	2.3653	1.0985	2.2379	1.8507		3.1611	2.5366
H7	2.1902	2.9667	2.2548	1.0974	2.5891	3.1611		1.8507
H8	2.2421	2.3653	2.2379	1.0985	3.1611	2.5366	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.976	N1	C3	H5	114.254
N1	C3	H6	118.650	N1	C4	C3	59.976
N1	C4	H7	114.254	N1	C4	H8	118.650
H2	N1	C3	109.224	H2	N1	C4	109.224
C3	N1	C4	60.048	C3	C4	H7	119.790
C3	C4	H8	118.193	C4	C3	H5	119.790
C4	C3	H6	118.193	H5	C3	H6	114.875
H7	C4	H8	114.875

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.187
2	H	-0.088
3	C	1.496
4	C	1.496
5	H	-0.678
6	H	-0.681
7	H	-0.678
8	H	-0.681

	x	y	z	Total
	1.251	-1.089	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	4.829	0.040	0.000
y	0.040	5.336	0.000
z	0.000	0.000	5.607

<r²>	40.880
(<r²>)^1/2	6.394

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)