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	hartrees
Energy at 0K	-33.242674
Energy at 298.15K	-33.247091
HF Energy	-33.242674
Nuclear repulsion energy	42.252139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3438	5.60
2	A	3191	3191	39.68
3	A	3091	3091	48.37
4	A	1559	1559	4.35
5	A	1373	1373	23.61
6	A	1317	1317	37.77
7	A	1272	1272	12.95
8	A	1213	1213	0.72
9	A	1094	1094	11.10
10	A	977	977	16.85
11	A	936	936	35.28
12	A	810	810	8.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.708	-0.306	0.017
N2	-0.716	-0.474	-0.162
O3	-0.075	0.859	0.021
H4	1.169	-0.575	0.971
H5	1.318	-0.475	-0.871
H6	-1.121	-0.664	0.762

	C1	N2	O3	H4	H5	H6
C1		1.4441	1.4040	1.0931	1.0903	2.0068
N2	1.4441		1.4898	2.2007	2.1538	1.0262
O3	1.4040	1.4898		2.1228	2.1254	1.9901
H4	1.0931	2.2007	2.1228		1.8502	2.3012
H5	1.0903	2.1538	2.1254	1.8502		2.9412
H6	2.0068	1.0262	1.9901	2.3012	2.9412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.154	C1	N2	H6	107.453
C1	O3	N2	59.785	N2	C1	O3	63.061
N2	C1	H4	119.668	N2	C1	H5	115.677
O3	C1	H4	115.890	O3	C1	H5	116.316
O3	N2	H6	103.002	H4	C1	H5	115.857

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

using model chemistry: wB97X-D/CEP-121G*

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	-0.145
2	N	-0.241
3	O	-0.272
4	H	0.168
5	H	0.178
6	H	0.312

	x	y	z	Total
	1.332	-1.712	1.599	2.695
CHELPG
AIM
ESP

	x	y	z
x	3.773	-0.004	-0.113
y	-0.004	3.024	-0.110
z	-0.113	-0.110	2.844

<r²>	29.156
(<r²>)^1/2	5.400

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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