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	hartrees
Energy at 0K	-168.747195
Energy at 298.15K	-168.751636
HF Energy	-168.747195
Nuclear repulsion energy	74.069285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3368	6.20
2	A	3473	3127	22.68
3	A	3353	3019	30.69
4	A	1674	1507	0.55
5	A	1422	1280	25.42
6	A	1371	1235	37.06
7	A	1335	1202	0.66
8	A	1320	1189	32.29
9	A	1169	1053	7.60
10	A	1063	957	32.53
11	A	868	782	49.01
12	A	810	729	5.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	-0.300	0.020
N2	-0.688	-0.505	-0.154
O3	-0.109	0.877	0.018
H4	1.186	-0.525	0.961
H5	1.329	-0.439	-0.850
H6	-1.173	-0.715	0.704

	C1	N2	O3	H4	H5	H6
C1		1.4368	1.4414	1.0727	1.0688	2.0578
N2	1.4368		1.5084	2.1811	2.1340	1.0073
O3	1.4414	1.5084		2.1288	2.1332	2.0337
H4	1.0727	2.1811	2.1288		1.8189	2.3806
H5	1.0688	2.1340	2.1332	1.8189		2.9572
H6	2.0578	1.0073	2.0337	2.3806	2.9572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	58.546	C1	N2	H6	113.533
C1	O3	N2	58.243	N2	C1	O3	63.210
N2	C1	H4	120.016	N2	C1	H5	116.026
O3	C1	H4	114.928	O3	C1	H5	115.581
O3	N2	H6	106.166	H4	C1	H5	116.285

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

using model chemistry: HF/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	-0.050
2	N	-0.282
3	O	-0.389
4	H	0.195
5	H	0.217
6	H	0.309

	x	y	z	Total
	1.766	-2.369	1.947	3.539
CHELPG
AIM
ESP

	x	y	z
x	3.495	0.172	-0.095
y	0.172	3.040	-0.047
z	-0.095	-0.047	2.200

<r²>	34.053
(<r²>)^1/2	5.835

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

using model chemistry: HF/SDD

States and conformations

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