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	hartrees
Energy at 0K	-169.667683
Energy at 298.15K	-169.672106
HF Energy	-169.667683
Nuclear repulsion energy	75.313010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3295	1.61
2	A	3188	3061	23.63
3	A	3091	2968	30.15
4	A	1549	1487	1.96
5	A	1360	1306	19.50
6	A	1303	1251	37.84
7	A	1267	1216	14.28
8	A	1216	1168	1.22
9	A	1097	1053	11.01
10	A	979	940	19.31
11	A	930	893	34.89
12	A	813	781	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.299	0.017
N2	-0.705	-0.471	-0.162
O3	-0.080	0.850	0.022
H4	1.160	-0.568	0.967
H5	1.313	-0.463	-0.867
H6	-1.109	-0.674	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4276	1.3893	1.0895	1.0872	1.9906
N2	1.4276		1.4725	2.1820	2.1372	1.0225
O3	1.3893	1.4725		2.1074	2.1108	1.9789
H4	1.0895	2.1820	2.1074		1.8440	2.2811
H5	1.0872	2.1372	2.1108	1.8440		2.9226
H6	1.9906	1.0225	1.9789	2.2811	2.9226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.224	C1	N2	H6	107.524
C1	O3	N2	59.762	N2	C1	O3	63.015
N2	C1	H4	119.598	N2	C1	H5	115.733
O3	C1	H4	115.938	O3	C1	H5	116.398
O3	N2	H6	103.486	H4	C1	H5	115.810

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

using model chemistry: HSEh1PBE/TZVP

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	-0.105
2	N	-0.159
3	O	-0.212
4	H	0.122
5	H	0.136
6	H	0.219

	x	y	z	Total
	1.309	-1.663	1.557	2.627
CHELPG
AIM
ESP

	x	y	z
x	3.808	-0.016	-0.099
y	-0.016	3.076	-0.114
z	-0.099	-0.114	2.937

<r²>	33.096
(<r²>)^1/2	5.753

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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