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	hartrees
Energy at 0K	-169.652040
Energy at 298.15K	-169.656468
HF Energy	-169.652040
Nuclear repulsion energy	75.364620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3295	1.47
2	A	3182	3056	29.79
3	A	3087	2965	32.71
4	A	1547	1486	2.33
5	A	1377	1322	22.10
6	A	1318	1266	38.04
7	A	1269	1218	14.43
8	A	1210	1162	1.48
9	A	1097	1054	9.98
10	A	978	940	19.42
11	A	942	905	32.41
12	A	820	787	6.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.296	0.016
N2	-0.704	-0.472	-0.162
O3	-0.082	0.848	0.022
H4	1.163	-0.566	0.967
H5	1.314	-0.461	-0.868
H6	-1.102	-0.675	0.759

	C1	N2	O3	H4	H5	H6
C1		1.4280	1.3869	1.0905	1.0882	1.9869
N2	1.4280		1.4706	2.1836	2.1378	1.0233
O3	1.3869	1.4706		2.1077	2.1110	1.9749
H4	1.0905	2.1836	2.1077		1.8444	2.2767
H5	1.0882	2.1378	2.1110	1.8444		2.9202
H6	1.9869	1.0233	1.9749	2.2767	2.9202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.150	C1	N2	H6	107.151
C1	O3	N2	59.880	N2	C1	O3	62.970
N2	C1	H4	119.628	N2	C1	H5	115.676
O3	C1	H4	116.083	O3	C1	H5	116.539
O3	N2	H6	103.269	H4	C1	H5	115.678

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

using model chemistry: HSEh1PBE/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	0.022
2	N	-0.240
3	O	-0.260
4	H	0.125
5	H	0.136
6	H	0.218

	x	y	z	Total
	1.262	-1.618	1.509	2.547
CHELPG
AIM
ESP

	x	y	z
x	3.609	-0.018	-0.121
y	-0.018	2.818	-0.120
z	-0.121	-0.120	2.717

<r²>	32.926
(<r²>)^1/2	5.738

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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