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	hartrees
Energy at 0K	-168.745399
Energy at 298.15K	-168.749772
HF Energy	-168.745399
Nuclear repulsion energy	72.343134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3164	3.43
2	A	3227	3094	9.64
3	A	3117	2988	5.97
4	A	1580	1515	0.66
5	A	1373	1316	26.58
6	A	1240	1189	27.59
7	A	1196	1147	10.65
8	A	1193	1144	3.74
9	A	1059	1015	12.35
10	A	969	929	17.62
11	A	828	794	1.27
12	A	812	779	13.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	-0.320	0.019
N2	-0.731	-0.503	-0.160
O3	-0.081	0.898	0.016
H4	1.190	-0.576	0.968
H5	1.318	-0.506	-0.871
H6	-1.143	-0.665	0.783

	C1	N2	O3	H4	H5	H6
C1		1.4872	1.4650	1.0840	1.0810	2.0555
N2	1.4872		1.5553	2.2290	2.1697	1.0411
O3	1.4650	1.5553		2.1668	2.1712	2.0405
H4	1.0840	2.2290	2.1668		1.8450	2.3422
H5	1.0810	2.1697	2.1712	1.8450		2.9699
H6	2.0555	1.0411	2.0405	2.3422	2.9699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.518	C1	N2	H6	107.472
C1	O3	N2	58.904	N2	C1	O3	63.579
N2	C1	H4	119.379	N2	C1	H5	114.386
O3	C1	H4	115.627	O3	C1	H5	116.216
O3	N2	H6	101.769	H4	C1	H5	116.903

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

using model chemistry: M06-2X/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	-0.021
2	N	-0.380
3	O	-0.367
4	H	0.217
5	H	0.244
6	H	0.307

	x	y	z	Total
	1.499	-1.873	1.766	2.978
CHELPG
AIM
ESP

	x	y	z
x	3.412	-0.014	-0.185
y	-0.014	2.496	-0.104
z	-0.185	-0.104	2.252

<r²>	34.797
(<r²>)^1/2	5.899

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

using model chemistry: M06-2X/3-21G

States and conformations

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