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	hartrees
Energy at 0K	-33.236951
Energy at 298.15K	-33.241361
HF Energy	-33.236951
Nuclear repulsion energy	42.183025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3472	4.01
2	A	3220	3220	47.58
3	A	3123	3123	61.03
4	A	1557	1557	4.98
5	A	1372	1372	21.91
6	A	1323	1323	34.95
7	A	1268	1268	11.04
8	A	1207	1207	1.99
9	A	1090	1090	9.91
10	A	969	969	15.54
11	A	934	934	34.83
12	A	818	818	9.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.713	-0.300	0.016
N2	-0.713	-0.479	-0.162
O3	-0.085	0.857	0.022
H4	1.179	-0.566	0.975
H5	1.327	-0.461	-0.876
H6	-1.114	-0.677	0.765

	C1	N2	O3	H4	H5	H6
C1		1.4484	1.4059	1.0982	1.0954	2.0098
N2	1.4484		1.4882	2.2090	2.1618	1.0291
O3	1.4059	1.4882		2.1286	2.1306	1.9913
H4	1.0982	2.2090	2.1286		1.8598	2.3047
H5	1.0954	2.1618	2.1306	1.8598		2.9491
H6	2.0098	1.0291	1.9913	2.3047	2.9491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.188	C1	N2	H6	107.215
C1	O3	N2	59.982	N2	C1	O3	62.830
N2	C1	H4	119.686	N2	C1	H5	115.689
O3	C1	H4	115.883	O3	C1	H5	116.271
O3	N2	H6	103.049	H4	C1	H5	115.955

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

using model chemistry: wB97X-D/CEP-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
1	C	-0.283
2	N	-0.169
3	O	-0.206
4	H	0.185
5	H	0.199
6	H	0.273

	x	y	z	Total
	1.439	-1.741	1.632	2.787
CHELPG
AIM
ESP

	x	y	z
x	3.569	0.057	-0.111
y	0.057	2.879	-0.095
z	-0.111	-0.095	2.540

<r²>	29.147
(<r²>)^1/2	5.399

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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