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	hartrees
Energy at 0K	-168.636336
Energy at 298.15K	-168.640677
HF Energy	-168.636336
Nuclear repulsion energy	72.243216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3136	21.67
2	A	3243	3113	4.03
3	A	3141	3015	11.68
4	A	1577	1513	0.59
5	A	1372	1317	26.41
6	A	1226	1177	27.44
7	A	1184	1136	5.04
8	A	1169	1122	9.51
9	A	1055	1012	12.53
10	A	961	922	16.63
11	A	794	762	12.36
12	A	786	754	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	-0.339	0.019
N2	-0.747	-0.487	-0.160
O3	-0.052	0.904	0.015
H4	1.173	-0.612	0.969
H5	1.302	-0.546	-0.872
H6	-1.153	-0.630	0.790

	C1	N2	O3	H4	H5	H6
C1		1.4863	1.4635	1.0870	1.0836	2.0469
N2	1.4863		1.5643	2.2309	2.1703	1.0423
O3	1.4635	1.5643		2.1698	2.1733	2.0407
H4	1.0870	2.2309	2.1698		1.8464	2.3329
H5	1.0836	2.1703	2.1733	1.8464		2.9655
H6	2.0469	1.0423	2.0407	2.3329	2.9655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.270	C1	N2	H6	106.778
C1	O3	N2	58.683	N2	C1	O3	64.047
N2	C1	H4	119.407	N2	C1	H5	114.332
O3	C1	H4	115.799	O3	C1	H5	116.336
O3	N2	H6	101.157	H4	C1	H5	116.567

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

using model chemistry: PBE1PBE/3-21G*

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	-0.058
2	N	-0.388
3	O	-0.353
4	H	0.229
5	H	0.256
6	H	0.314

	x	y	z	Total
	1.381	-1.829	1.742	2.879
CHELPG
AIM
ESP

	x	y	z
x	3.407	-0.050	-0.193
y	-0.050	2.504	-0.104
z	-0.193	-0.104	2.318

<r²>	34.802
(<r²>)^1/2	5.899

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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