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	hartrees
Energy at 0K	-169.806343
Energy at 298.15K	-169.810649
HF Energy	-169.806343
Nuclear repulsion energy	73.546707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3238	7.07
2	A	3072	3064	30.96
3	A	2982	2975	38.16
4	A	1503	1500	1.90
5	A	1310	1307	17.54
6	A	1205	1202	23.99
7	A	1186	1183	10.43
8	A	1168	1165	8.93
9	A	1042	1039	12.87
10	A	933	931	16.39
11	A	831	829	28.18
12	A	684	682	5.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.664	-0.391	0.018
N2	-0.781	-0.405	-0.161
O3	0.043	0.882	0.018
H4	1.094	-0.714	0.973
H5	1.246	-0.645	-0.873
H6	-1.197	-0.524	0.779

	C1	N2	O3	H4	H5	H6
C1		1.4561	1.4166	1.0962	1.0937	2.0151
N2	1.4561		1.5384	2.2127	2.1617	1.0350
O3	1.4166	1.5384		2.1366	2.1385	2.0234
H4	1.0962	2.2127	2.1366		1.8534	2.3067
H5	1.0937	2.1617	2.1385	1.8534		2.9515
H6	2.0151	1.0350	2.0234	2.3067	2.9515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.387	C1	N2	H6	106.767
C1	O3	N2	58.871	N2	C1	O3	64.743
N2	C1	H4	119.547	N2	C1	H5	115.208
O3	C1	H4	115.902	O3	C1	H5	116.240
O3	N2	H6	101.897	H4	C1	H5	115.626

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

using model chemistry: BLYP/TZVP

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	-0.090
2	N	-0.158
3	O	-0.222
4	H	0.119
5	H	0.136
6	H	0.214

	x	y	z	Total
	1.061	-1.814	1.519	2.593
CHELPG
AIM
ESP

	x	y	z
x	4.050	-0.091	-0.122
y	-0.091	3.351	-0.093
z	-0.122	-0.093	3.148

<r²>	34.333
(<r²>)^1/2	5.859

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

using model chemistry: BLYP/TZVP

States and conformations

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