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	hartrees
Energy at 0K	-133.919400
Energy at 298.15K	-133.925559
Nuclear repulsion energy	76.005172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3339	1.01
2	A'	3213	3085	42.49
3	A'	3128	3004	17.77
4	A'	1555	1494	1.63
5	A'	1315	1263	5.69
6	A'	1255	1206	18.07
7	A'	1127	1083	5.11
8	A'	1016	976	9.69
9	A'	883	848	47.24
10	A'	775	744	30.06
11	A"	3199	3072	0.91
12	A"	3122	2998	34.86
13	A"	1524	1464	0.12
14	A"	1291	1239	8.67
15	A"	1162	1116	2.69
16	A"	1114	1069	2.27
17	A"	924	888	12.32
18	A"	875	840	0.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.875	0.000
H2	0.899	1.276	0.000
C3	-0.038	-0.397	0.743
C4	-0.038	-0.397	-0.743
H5	-0.956	-0.607	1.288
H6	0.870	-0.712	1.254
H7	-0.956	-0.607	-1.288
H8	0.870	-0.712	-1.254

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0199	1.4727	1.4727	2.1668	2.2171	2.1668	2.2171
H2	1.0199		2.0568	2.0568	2.9403	2.3508	2.9403	2.3508
C3	1.4727	2.0568		1.4851	1.0877	1.0891	2.2379	2.2162
C4	1.4727	2.0568	1.4851		2.2379	2.2162	1.0877	1.0891
H5	2.1668	2.9403	1.0877	2.2379		1.8293	2.5756	3.1317
H6	2.2171	2.3508	1.0891	2.2162	1.8293		3.1317	2.5085
H7	2.1668	2.9403	2.2379	1.0877	2.5756	3.1317		1.8293
H8	2.2171	2.3508	2.2162	1.0891	3.1317	2.5085	1.8293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.721	N1	C3	H5	114.784
N1	C3	H6	119.102	N1	C4	C3	59.721
N1	C4	H7	114.784	N1	C4	H8	119.102
H2	N1	C3	109.878	H2	N1	C4	109.878
C3	N1	C4	60.558	C3	C4	H7	120.086
C3	C4	H8	118.021	C4	C3	H5	120.086
C4	C3	H6	118.021	H5	C3	H6	114.359
H7	C4	H8	114.359

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B3LYP/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	CHELPG	ESP
1	N	-0.517	-0.553	-0.542
2	H	0.305	0.348	0.360
3	C	-0.202	-0.108	-0.186
4	C	-0.202	-0.108	-0.186
5	H	0.161	0.117	0.152
6	H	0.147	0.094	0.126
7	H	0.161	0.117	0.152
8	H	0.147	0.094	0.126

	x	y	z	Total
	1.393	-1.102	0.000	1.776
CHELPG	1.353	-1.100	0.000	1.744
AIM
ESP	1.379	-1.109	0.000	1.770

	x	y	z
x	3.770	0.216	0.000
y	0.216	3.532	0.000
z	0.000	0.000	4.375

<r²>	39.695
(<r²>)^1/2	6.300

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)