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	hartrees
Energy at 0K	-169.637744
Energy at 298.15K	-169.642176
HF Energy	-169.637744
Nuclear repulsion energy	75.389618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3433	3293	1.43
2	A	3183	3054	29.00
3	A	3088	2963	31.82
4	A	1547	1484	2.40
5	A	1378	1322	21.95
6	A	1322	1268	37.64
7	A	1269	1217	14.76
8	A	1209	1160	1.43
9	A	1097	1053	9.97
10	A	979	939	19.77
11	A	945	906	31.90
12	A	826	792	6.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	-0.294	0.016
N2	-0.703	-0.473	-0.162
O3	-0.085	0.847	0.023
H4	1.164	-0.564	0.967
H5	1.315	-0.457	-0.869
H6	-1.099	-0.678	0.759

	C1	N2	O3	H4	H5	H6
C1		1.4281	1.3864	1.0907	1.0885	1.9866
N2	1.4281		1.4690	2.1838	2.1381	1.0235
O3	1.3864	1.4690		2.1075	2.1108	1.9738
H4	1.0907	2.1838	2.1075		1.8451	2.2759
H5	1.0885	2.1381	2.1108	1.8451		2.9201
H6	1.9866	1.0235	1.9738	2.2759	2.9201

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.159	C1	N2	H6	107.094
C1	O3	N2	59.937	N2	C1	O3	62.905
N2	C1	H4	119.620	N2	C1	H5	115.673
O3	C1	H4	116.085	O3	C1	H5	116.542
O3	N2	H6	103.274	H4	C1	H5	115.706

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

using model chemistry: PBE1PBE/6-311G**

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	0.023
2	N	-0.241
3	O	-0.259
4	H	0.125
5	H	0.135
6	H	0.217

	x	y	z	Total
	1.266	-1.610	1.508	2.544
CHELPG
AIM
ESP

	x	y	z
x	3.607	-0.017	-0.121
y	-0.017	2.812	-0.121
z	-0.121	-0.121	2.716

<r²>	32.910
(<r²>)^1/2	5.737

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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