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	hartrees
Energy at 0K	-169.660551
Energy at 298.15K	-169.664947
HF Energy	-169.491802
Nuclear repulsion energy	74.749231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3439	3.57
2	A	3209	3209	34.10
3	A	3108	3108	36.54
4	A	1572	1572	2.25
5	A	1393	1393	25.56
6	A	1287	1287	38.91
7	A	1274	1274	6.81
8	A	1223	1223	2.49
9	A	1107	1107	11.90
10	A	988	988	18.00
11	A	906	906	32.23
12	A	753	753	4.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	-0.342	0.017
N2	-0.739	-0.440	-0.160
O3	-0.022	0.864	0.020
H4	1.126	-0.632	0.967
H5	1.278	-0.548	-0.867
H6	-1.152	-0.602	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4357	1.3970	1.0883	1.0858	1.9965
N2	1.4357		1.4987	2.1877	2.1397	1.0217
O3	1.3970	1.4987		2.1113	2.1148	1.9933
H4	1.0883	2.1877	2.1113		1.8428	2.2879
H5	1.0858	2.1397	2.1148	1.8428		2.9251
H6	1.9965	1.0217	1.9933	2.2879	2.9251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.811	C1	N2	H6	107.475
C1	O3	N2	59.321	N2	C1	O3	63.868
N2	C1	H4	119.537	N2	C1	H5	115.425
O3	C1	H4	115.762	O3	C1	H5	116.253
O3	N2	H6	102.895	H4	C1	H5	115.909

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

using model chemistry: B2PLYP/6-311G*

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	-0.145
2	N	-0.352
3	O	-0.254
4	H	0.208
5	H	0.222
6	H	0.322

	x	y	z	Total
	1.183	-1.744	1.571	2.629
CHELPG
AIM
ESP

	x	y	z
x	3.575	-0.059	-0.130
y	-0.059	2.807	-0.103
z	-0.130	-0.103	2.664

<r²>	33.373
(<r²>)^1/2	5.777

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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