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	hartrees
Energy at 0K	-168.746787
Energy at 298.15K	-168.751227
HF Energy	-168.746787
Nuclear repulsion energy	74.068354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3367	5.96
2	A	3474	3126	22.91
3	A	3354	3018	31.01
4	A	1674	1506	0.56
5	A	1421	1279	25.32
6	A	1371	1234	36.99
7	A	1335	1201	0.74
8	A	1320	1188	32.13
9	A	1169	1052	7.66
10	A	1063	956	32.56
11	A	868	781	48.52
12	A	809	728	5.16

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	1.187	-0.524	0.961
H5	1.329	-0.439	-0.850
H6	-1.172	-0.715	0.703

	C1	N2	O3	H4	H5	H6
C1		1.4367	1.4415	1.0727	1.0688	2.0579
N2	1.4367		1.5084	2.1811	2.1340	1.0073
O3	1.4415	1.5084		2.1290	2.1333	2.0339
H4	1.0727	2.1811	2.1290		1.8188	2.3809
H5	1.0688	2.1340	2.1333	1.8188		2.9573
H6	2.0579	1.0073	2.0339	2.3809	2.9573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	58.551	C1	N2	H6	113.548
C1	O3	N2	58.236	N2	C1	O3	63.213
N2	C1	H4	120.029	N2	C1	H5	116.030
O3	C1	H4	114.931	O3	C1	H5	115.583
O3	N2	H6	106.183	H4	C1	H5	116.270

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

using model chemistry: HF/LANL2DZ

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	-0.047
2	N	-0.280
3	O	-0.390
4	H	0.193
5	H	0.215
6	H	0.308

	x	y	z	Total
	1.768	-2.372	1.949	3.543
CHELPG
AIM
ESP

	x	y	z
x	3.495	0.172	-0.096
y	0.172	3.035	-0.047
z	-0.096	-0.047	2.197

<r²>	34.055
(<r²>)^1/2	5.836

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

using model chemistry: HF/LANL2DZ

States and conformations

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