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	hartrees
Energy at 0K	-169.746178
Energy at 298.15K	-169.750473
HF Energy	-169.746178
Nuclear repulsion energy	72.110179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3352	3222	12.78
2	A	3248	3123	21.39
3	A	3129	3008	31.56
4	A	1536	1477	0.15
5	A	1325	1273	21.04
6	A	1225	1178	27.12
7	A	1193	1147	1.51
8	A	1173	1128	17.82
9	A	1046	1006	13.89
10	A	951	914	22.18
11	A	795	764	24.10
12	A	694	667	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.699	-0.378	0.020
N2	-0.764	-0.455	-0.158
O3	-0.008	0.912	0.015
H4	1.150	-0.654	0.974
H5	1.285	-0.596	-0.869
H6	-1.222	-0.595	0.762

	C1	N2	O3	H4	H5	H6
C1		1.4755	1.4706	1.0912	1.0869	2.0713
N2	1.4755		1.5717	2.2324	2.1734	1.0378
O3	1.4706	1.5717		2.1707	2.1747	2.0742
H4	1.0912	2.2324	2.1707		1.8491	2.3825
H5	1.0869	2.1734	2.1747	1.8491		2.9916
H6	2.0713	1.0378	2.0742	2.3825	2.9916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.608	C1	N2	H6	109.775
C1	O3	N2	57.910	N2	C1	O3	64.482
N2	C1	H4	120.114	N2	C1	H5	115.189
O3	C1	H4	115.041	O3	C1	H5	115.680
O3	N2	H6	103.386	H4	C1	H5	116.191

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

using model chemistry: B3LYP/SDD

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	-0.203
2	N	-0.230
3	O	-0.288
4	H	0.213
5	H	0.232
6	H	0.276

	x	y	z	Total
	1.389	-2.191	1.844	3.183
CHELPG
AIM
ESP

	x	y	z
x	3.637	0.046	-0.124
y	0.046	3.030	-0.054
z	-0.124	-0.054	2.455

<r²>	35.106
(<r²>)^1/2	5.925

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

using model chemistry: B3LYP/SDD

States and conformations

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