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	hartrees
Energy at 0K	-133.867334
Energy at 298.15K	-133.873514
Nuclear repulsion energy	76.524681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3554	3404	0.65
2	A'	3228	3091	31.01
3	A'	3136	3003	15.92
4	A'	1526	1461	1.36
5	A'	1312	1256	1.27
6	A'	1258	1205	21.82
7	A'	1123	1076	4.09
8	A'	1004	961	5.09
9	A'	907	868	59.35
10	A'	770	737	19.78
11	A"	3214	3078	0.36
12	A"	3129	2997	30.97
13	A"	1489	1426	0.00
14	A"	1271	1218	8.63
15	A"	1151	1102	1.50
16	A"	1109	1062	1.21
17	A"	920	881	7.10
18	A"	912	874	3.97

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.867	0.000
H2	0.894	1.265	0.000
C3	-0.038	-0.393	0.738
C4	-0.038	-0.393	-0.738
H5	-0.954	-0.604	1.279
H6	0.869	-0.705	1.245
H7	-0.954	-0.604	-1.279
H8	0.869	-0.705	-1.245

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0136	1.4600	1.4600	2.1537	2.2012	2.1537	2.2012
H2	1.0136		2.0400	2.0400	2.9229	2.3310	2.9229	2.3310
C3	1.4600	2.0400		1.4759	1.0845	1.0851	2.2254	2.2031
C4	1.4600	2.0400	1.4759		2.2254	2.2031	1.0845	1.0851
H5	2.1537	2.9229	1.0845	2.2254		1.8257	2.5585	3.1154
H6	2.2012	2.3310	1.0851	2.2031	1.8257		3.1154	2.4908
H7	2.1537	2.9229	2.2254	1.0845	2.5585	3.1154		1.8257
H8	2.2012	2.3310	2.2031	1.0851	3.1154	2.4908	1.8257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.638	N1	C3	H5	114.848
N1	C3	H6	119.001	N1	C4	C3	59.638
N1	C4	H7	114.848	N1	C4	H8	119.001
H2	N1	C3	109.808	H2	N1	C4	109.808
C3	N1	C4	60.725	C3	C4	H7	119.943
C3	C4	H8	117.880	C4	C3	H5	119.943
C4	C3	H6	117.880	H5	C3	H6	114.596
H7	C4	H8	114.596

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B1B95/6-31G(2df,p)

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	-0.329
2	H	0.245
3	C	-0.211
4	C	-0.211
5	H	0.131
6	H	0.122
7	H	0.131
8	H	0.122

	x	y	z	Total
	1.269	-0.964	0.000	1.594
CHELPG
AIM
ESP

	x	y	z
x	3.893	0.196	0.000
y	0.196	3.747	0.000
z	0.000	0.000	4.522

<r²>	39.188
(<r²>)^1/2	6.260

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)