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	hartrees
Energy at 0K	-169.676401
Energy at 298.15K
HF Energy	-169.491837
Nuclear repulsion energy	74.770006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3440	3440	3.52
2	A	3209	3209	34.00
3	A	3109	3109	36.51
4	A	1573	1573	2.23
5	A	1393	1393	25.55
6	A	1288	1288	39.10
7	A	1275	1275	6.71
8	A	1224	1224	2.48
9	A	1108	1108	11.90
10	A	988	988	18.06
11	A	908	908	32.25
12	A	753	753	4.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	-0.341	0.017
N2	-0.738	-0.440	-0.160
O3	-0.023	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		1.4352	1.3966	1.0882	1.0856	1.9961
N2	1.4352		1.4982	2.1871	2.1393	1.0216
O3	1.3966	1.4982		2.1109	2.1143	1.9929
H4	1.0882	2.1871	2.1109		1.8425	2.2875
H5	1.0856	2.1393	2.1143	1.8425		2.9246
H6	1.9961	1.0216	1.9929	2.2875	2.9246

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.814	C1	N2	H6	107.487
C1	O3	N2	59.320	N2	C1	O3	63.866
N2	C1	H4	119.534	N2	C1	H5	115.431
O3	C1	H4	115.771	O3	C1	H5	116.255
O3	N2	H6	102.907	H4	C1	H5	115.903

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

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