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	hartrees
Energy at 0K	-169.749189
Energy at 298.15K	-169.753612
HF Energy	-169.749189
Nuclear repulsion energy	75.192857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3262	1.47
2	A	3192	3059	29.19
3	A	3093	2964	28.72
4	A	1530	1466	3.79
5	A	1375	1318	20.50
6	A	1320	1265	36.02
7	A	1264	1212	12.91
8	A	1204	1154	0.81
9	A	1088	1042	9.03
10	A	970	930	18.67
11	A	945	905	27.91
12	A	817	783	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	-0.290	0.016
N2	-0.702	-0.478	-0.163
O3	-0.090	0.848	0.023
H4	1.176	-0.562	0.970
H5	1.322	-0.454	-0.874
H6	-1.094	-0.683	0.767

	C1	N2	O3	H4	H5	H6
C1		1.4303	1.3883	1.0976	1.0958	1.9879
N2	1.4303		1.4727	2.1943	2.1454	1.0296
O3	1.3883	1.4727		2.1181	2.1197	1.9768
H4	1.0976	2.1943	2.1181		1.8527	2.2817
H5	1.0958	2.1454	2.1197	1.8527		2.9293
H6	1.9879	1.0296	1.9768	2.2817	2.9293

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.120	C1	N2	H6	106.697
C1	O3	N2	59.901	N2	C1	O3	62.979
N2	C1	H4	119.896	N2	C1	H5	115.639
O3	C1	H4	116.384	O3	C1	H5	116.656
O3	N2	H6	102.934	H4	C1	H5	115.280

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.154
2	N	-0.132
3	O	-0.258
4	H	0.050
5	H	0.061
6	H	0.125

	x	y	z	Total
	1.186	-1.545	1.427	2.414
CHELPG
AIM
ESP

	x	y	z
x	3.513	-0.007	-0.140
y	-0.007	2.693	-0.123
z	-0.140	-0.123	2.632

<r²>	32.912
(<r²>)^1/2	5.737

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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