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	hartrees
Energy at 0K	-169.784618
Energy at 298.15K	-169.789009
HF Energy	-169.784618
Nuclear repulsion energy	74.601892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3383	3251	4.16
2	A	3169	3044	32.64
3	A	3075	2955	31.68
4	A	1561	1500	3.59
5	A	1368	1314	23.12
6	A	1285	1235	35.72
7	A	1260	1211	9.22
8	A	1212	1165	0.89
9	A	1089	1046	11.62
10	A	970	932	16.42
11	A	908	872	27.09
12	A	771	741	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.325	0.017
N2	-0.730	-0.456	-0.161
O3	-0.046	0.864	0.021
H4	1.150	-0.613	0.966
H5	1.299	-0.521	-0.868
H6	-1.134	-0.632	0.767

	C1	N2	O3	H4	H5	H6
C1		1.4397	1.3992	1.0926	1.0905	1.9987
N2	1.4397		1.4978	2.1974	2.1492	1.0281
O3	1.3992	1.4978		2.1225	2.1250	1.9947
H4	1.0926	2.1974	2.1225		1.8429	2.2923
H5	1.0905	2.1492	2.1250	1.8429		2.9336
H6	1.9987	1.0281	1.9947	2.2923	2.9336

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.848	C1	N2	H6	106.996
C1	O3	N2	59.481	N2	C1	O3	63.671
N2	C1	H4	119.769	N2	C1	H5	115.608
O3	C1	H4	116.277	O3	C1	H5	116.655
O3	N2	H6	102.720	H4	C1	H5	115.176

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

using model chemistry: B3LYP/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	0.152
2	N	-0.288
3	O	-0.373
4	H	0.112
5	H	0.127
6	H	0.271

	x	y	z	Total
	1.182	-1.661	1.499	2.531
CHELPG
AIM
ESP

	x	y	z
x	3.556	-0.040	-0.173
y	-0.040	2.720	-0.122
z	-0.173	-0.122	2.695

<r²>	33.334
(<r²>)^1/2	5.774

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

using model chemistry: B3LYP/6-31G**

States and conformations

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