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	hartrees
Energy at 0K	-169.677187
Energy at 298.15K	-169.681618
HF Energy	-169.677187
Nuclear repulsion energy	75.400904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3307	1.83
2	A	3183	3061	19.01
3	A	3090	2972	31.54
4	A	1539	1480	1.54
5	A	1371	1319	24.07
6	A	1307	1257	38.42
7	A	1269	1221	13.64
8	A	1220	1174	1.59
9	A	1099	1057	7.96
10	A	981	943	17.72
11	A	938	902	33.86
12	A	818	786	6.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.299	0.017
N2	-0.704	-0.470	-0.162
O3	-0.079	0.849	0.023
H4	1.157	-0.568	0.967
H5	1.311	-0.463	-0.867
H6	-1.108	-0.674	0.753

	C1	N2	O3	H4	H5	H6
C1		1.4261	1.3879	1.0881	1.0865	1.9886
N2	1.4261		1.4704	2.1791	2.1348	1.0211
O3	1.3879	1.4704		2.1045	2.1083	1.9776
H4	1.0881	2.1791	2.1045		1.8435	2.2781
H5	1.0865	2.1348	2.1083	1.8435		2.9193
H6	1.9886	1.0211	1.9776	2.2781	2.9193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.235	C1	N2	H6	107.555
C1	O3	N2	59.774	N2	C1	O3	62.991
N2	C1	H4	119.556	N2	C1	H5	115.690
O3	C1	H4	115.887	O3	C1	H5	116.347
O3	N2	H6	103.602	H4	C1	H5	115.932

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.099
2	N	-0.224
3	O	-0.424
4	H	0.305
5	H	0.326
6	H	0.117

	x	y	z	Total
	1.233	-1.537	1.413	2.425
CHELPG
AIM
ESP

	x	y	z
x	4.195	0.051	-0.028
y	0.051	3.698	-0.055
z	-0.028	-0.055	3.444

<r²>	33.063
(<r²>)^1/2	5.750

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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