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	hartrees
Energy at 0K	-168.839317
Energy at 298.15K	-168.843618
HF Energy	-168.839317
Nuclear repulsion energy	71.526111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3116	35.02
2	A	3177	3068	4.03
3	A	3112	3006	16.83
4	A	1574	1520	1.56
5	A	1365	1318	23.30
6	A	1202	1161	25.99
7	A	1166	1126	3.24
8	A	1129	1091	7.55
9	A	1037	1002	12.31
10	A	941	909	16.50
11	A	764	738	9.46
12	A	751	725	2.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.709	-0.377	0.018
N2	-0.783	-0.458	-0.159
O3	-0.002	0.916	0.013
H4	1.149	-0.673	0.968
H5	1.272	-0.618	-0.876
H6	-1.180	-0.569	0.805

	C1	N2	O3	H4	H5	H6
C1		1.5049	1.4758	1.0875	1.0839	2.0553
N2	1.5049		1.5895	2.2469	2.1824	1.0486
O3	1.4758	1.5895		2.1818	2.1838	2.0538
H4	1.0875	2.2469	2.1818		1.8489	2.3366
H5	1.0839	2.1824	2.1838	1.8489		2.9732
H6	2.0553	1.0486	2.0538	2.3366	2.9732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.892	C1	N2	H6	105.812
C1	O3	N2	58.663	N2	C1	O3	64.445
N2	C1	H4	119.289	N2	C1	H5	113.937
O3	C1	H4	115.843	O3	C1	H5	116.272
O3	N2	H6	100.229	H4	C1	H5	116.751

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

using model chemistry: TPSSh/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	-0.054
2	N	-0.371
3	O	-0.341
4	H	0.218
5	H	0.245
6	H	0.302

	x	y	z	Total
	1.273	-1.853	1.690	2.813
CHELPG
AIM
ESP

	x	y	z
x	3.498	-0.098	-0.208
y	-0.098	2.570	-0.094
z	-0.208	-0.094	2.387

<r²>	35.259
(<r²>)^1/2	5.938

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

using model chemistry: TPSSh/3-21G*

States and conformations

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