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	hartrees
Energy at 0K	-169.729765
Energy at 298.15K	-169.734195
HF Energy	-169.729765
Nuclear repulsion energy	75.181014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3456	1.85
2	A	3206	3206	31.50
3	A	3109	3109	30.87
4	A	1570	1570	4.13
5	A	1385	1385	24.83
6	A	1331	1331	35.94
7	A	1278	1278	14.06
8	A	1220	1220	0.93
9	A	1100	1100	12.10
10	A	983	983	16.81
11	A	943	943	29.66
12	A	831	831	7.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.704	-0.296	0.017
N2	-0.706	-0.474	-0.162
O3	-0.083	0.850	0.022
H4	1.169	-0.567	0.966
H5	1.317	-0.462	-0.868
H6	-1.107	-0.673	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4322	1.3903	1.0912	1.0890	1.9939
N2	1.4322		1.4745	2.1897	2.1424	1.0249
O3	1.3903	1.4745		2.1131	2.1151	1.9782
H4	1.0912	2.1897	2.1131		1.8433	2.2878
H5	1.0890	2.1424	2.1151	1.8433		2.9276
H6	1.9939	1.0249	1.9782	2.2878	2.9276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.128	C1	N2	H6	107.316
C1	O3	N2	59.906	N2	C1	O3	62.965
N2	C1	H4	119.787	N2	C1	H5	115.697
O3	C1	H4	116.241	O3	C1	H5	116.577
O3	N2	H6	103.172	H4	C1	H5	115.448

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

using model chemistry: wB97X-D/6-31G**

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	0.116
2	N	-0.303
3	O	-0.382
4	H	0.132
5	H	0.149
6	H	0.288

	x	y	z	Total
	1.302	-1.651	1.543	2.608
CHELPG
AIM
ESP

	x	y	z
x	3.524	-0.017	-0.155
y	-0.017	2.666	-0.128
z	-0.155	-0.128	2.666

<r²>	32.949
(<r²>)^1/2	5.740

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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