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	hartrees
Energy at 0K	-167.851677
Energy at 298.15K	-167.856121
HF Energy	-167.851677
Nuclear repulsion energy	73.540548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3255	1.45
2	A	3435	3101	17.66
3	A	3325	3001	11.28
4	A	1688	1524	1.33
5	A	1437	1297	35.12
6	A	1354	1222	34.84
7	A	1314	1186	2.55
8	A	1264	1141	16.66
9	A	1155	1043	8.10
10	A	1062	958	26.76
11	A	879	793	2.36
12	A	823	743	22.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	-0.304	0.020
N2	-0.701	-0.510	-0.155
O3	-0.101	0.885	0.016
H4	1.182	-0.539	0.961
H5	1.320	-0.461	-0.854
H6	-1.149	-0.687	0.736

	C1	N2	O3	H4	H5	H6
C1		1.4534	1.4492	1.0707	1.0675	2.0446
N2	1.4534		1.5275	2.1888	2.1383	1.0131
O3	1.4492	1.5275		2.1371	2.1416	2.0213
H4	1.0707	2.1888	2.1371		1.8215	2.3468
H5	1.0675	2.1383	2.1416	1.8215		2.9451
H6	2.0446	1.0131	2.0213	2.3468	2.9451

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	58.111	C1	N2	H6	110.711
C1	O3	N2	58.383	N2	C1	O3	63.506
N2	C1	H4	119.482	N2	C1	H5	115.182
O3	C1	H4	115.188	O3	C1	H5	115.804
O3	N2	H6	103.568	H4	C1	H5	116.836

All results from a given calculation for CNOH₃ (1,2-oxaziridine)

using model chemistry: HF/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	C	0.065
2	N	-0.436
3	O	-0.445
4	H	0.227
5	H	0.254
6	H	0.335

	x	y	z	Total
	1.718	-2.142	1.862	3.318
CHELPG
AIM
ESP

	x	y	z
x	3.335	0.076	-0.164
y	0.076	2.535	-0.096
z	-0.164	-0.096	2.089

<r²>	34.104
(<r²>)^1/2	5.840

All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CNOH₃ (1,2-oxaziridine)