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	hartrees
Energy at 0K	-169.776582
Energy at 298.15K	-169.781014
HF Energy	-169.776582
Nuclear repulsion energy	75.396723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3286	4.26
2	A	3201	3055	35.03
3	A	3103	2961	37.81
4	A	1565	1494	2.91
5	A	1404	1340	24.75
6	A	1324	1264	38.65
7	A	1290	1231	12.77
8	A	1216	1160	1.41
9	A	1112	1061	11.00
10	A	990	945	18.28
11	A	943	900	35.21
12	A	821	784	6.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.699	-0.302	0.016
N2	-0.707	-0.467	-0.162
O3	-0.075	0.848	0.022
H4	1.157	-0.572	0.967
H5	1.309	-0.469	-0.868
H6	-1.112	-0.668	0.754

	C1	N2	O3	H4	H5	H6
C1		1.4271	1.3867	1.0891	1.0867	1.9899
N2	1.4271		1.4705	2.1814	2.1358	1.0214
O3	1.3867	1.4705		2.1041	2.1081	1.9776
H4	1.0891	2.1814	2.1041		1.8439	2.2808
H5	1.0867	2.1358	2.1081	1.8439		2.9206
H6	1.9899	1.0214	1.9776	2.2808	2.9206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.163	C1	N2	H6	107.570
C1	O3	N2	59.843	N2	C1	O3	62.994
N2	C1	H4	119.611	N2	C1	H5	115.679
O3	C1	H4	115.877	O3	C1	H5	116.402
O3	N2	H6	103.579	H4	C1	H5	115.876

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

using model chemistry: mPW1PW91/6-311G*

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	-0.160
2	N	-0.364
3	O	-0.246
4	H	0.215
5	H	0.228
6	H	0.328

	x	y	z	Total
	1.263	-1.648	1.560	2.597
CHELPG
AIM
ESP

	x	y	z
x	3.557	-0.023	-0.123
y	-0.023	2.755	-0.120
z	-0.123	-0.120	2.660

<r²>	32.909
(<r²>)^1/2	5.737

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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