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	hartrees
Energy at 0K	-169.658822
Energy at 298.15K	-169.663165
HF Energy	-169.658822
Nuclear repulsion energy	72.936499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3398	3216	6.18
2	A	3283	3107	18.86
3	A	3167	2998	14.26
4	A	1579	1494	0.27
5	A	1363	1290	20.96
6	A	1252	1186	26.47
7	A	1221	1156	3.33
8	A	1202	1138	20.39
9	A	1073	1016	13.43
10	A	982	930	23.96
11	A	838	793	23.37
12	A	714	676	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	-0.384	0.020
N2	-0.761	-0.439	-0.157
O3	0.011	0.903	0.014
H4	1.123	-0.669	0.970
H5	1.261	-0.618	-0.862
H6	-1.223	-0.561	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4529	1.4508	1.0854	1.0816	2.0481
N2	1.4529		1.5568	2.2069	2.1484	1.0301
O3	1.4508	1.5568		2.1493	2.1550	2.0528
H4	1.0854	2.2069	2.1493		1.8374	2.3583
H5	1.0816	2.1484	2.1550	1.8374		2.9645
H6	2.0481	1.0301	2.0528	2.3583	2.9645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.515	C1	N2	H6	109.974
C1	O3	N2	57.641	N2	C1	O3	64.844
N2	C1	H4	120.095	N2	C1	H5	115.129
O3	C1	H4	115.106	O3	C1	H5	115.862
O3	N2	H6	103.140	H4	C1	H5	115.964

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

using model chemistry: mPW1PW91/6-31G

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
1	C	0.038
2	N	-0.370
3	O	-0.400
4	H	0.190
5	H	0.212
6	H	0.330

	x	y	z	Total
	1.289	-2.160	1.853	3.124
CHELPG
AIM
ESP

	x	y	z
x	3.562	-0.043	-0.145
y	-0.043	2.855	-0.068
z	-0.145	-0.068	2.423

<r²>	34.526
(<r²>)^1/2	5.876

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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