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	hartrees
Energy at 0K	-168.640444
Energy at 298.15K	-168.644701
HF Energy	-168.640444
Nuclear repulsion energy	71.134568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	2989	36.86
2	A	3046	2905	16.11
3	A	3024	2883	15.71
4	A	1532	1461	1.17
5	A	1338	1276	21.34
6	A	1165	1111	19.86
7	A	1127	1075	4.92
8	A	1107	1056	7.58
9	A	1004	957	13.34
10	A	904	862	13.69
11	A	751	716	7.92
12	A	721	687	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	-0.388	0.018
N2	-0.798	-0.446	-0.162
O3	0.016	0.919	0.014
H4	1.144	-0.703	0.973
H5	1.268	-0.648	-0.883
H6	-1.184	-0.555	0.821

	C1	N2	O3	H4	H5	H6
C1		1.5150	1.4775	1.0975	1.0939	2.0595
N2	1.5150		1.5992	2.2636	2.1980	1.0610
O3	1.4775	1.5992		2.1962	2.1976	2.0651
H4	1.0975	2.2636	2.1962		1.8614	2.3373
H5	1.0939	2.1980	2.1976	1.8614		2.9875
H6	2.0595	1.0610	2.0651	2.3373	2.9875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.569	C1	N2	H6	104.785
C1	O3	N2	58.840	N2	C1	O3	64.591
N2	C1	H4	119.240	N2	C1	H5	113.830
O3	C1	H4	116.278	O3	C1	H5	116.647
O3	N2	H6	99.870	H4	C1	H5	116.294

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

using model chemistry: PBEPBE/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	-0.078
2	N	-0.352
3	O	-0.312
4	H	0.213
5	H	0.238
6	H	0.292

	x	y	z	Total
	1.146	-1.746	1.629	2.649
CHELPG
AIM
ESP

	x	y	z
x	3.509	-0.138	-0.219
y	-0.138	2.574	-0.100
z	-0.219	-0.100	2.483

<r²>	35.550
(<r²>)^1/2	5.962

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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