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	hartrees
Energy at 0K	-167.377387
Energy at 298.15K	-167.381679
HF Energy	-167.377387
Nuclear repulsion energy	71.432055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3361	3071	5.65
2	A	3211	2933	2.51
3	A	3156	2883	50.08
4	A	1589	1451	1.15
5	A	1408	1286	13.57
6	A	1299	1187	1.95
7	A	1239	1132	10.90
8	A	1145	1046	5.64
9	A	1055	964	5.37
10	A	967	883	0.09
11	A	938	857	5.21
12	A	907	828	5.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.251	0.011
N2	-0.718	-0.542	-0.176
O3	-0.165	0.876	0.029
H4	1.276	-0.525	0.972
H5	1.415	-0.380	-0.895
H6	-1.017	-0.803	0.857

	C1	N2	O3	H4	H5	H6
C1		1.5365	1.4705	1.1160	1.1142	2.0604
N2	1.5365		1.5354	2.3011	2.2567	1.1064
O3	1.4705	1.5354		2.2197	2.2202	2.0564
H4	1.1160	2.3011	2.2197		1.8776	2.3127
H5	1.1142	2.2567	2.2202	1.8776		3.0266
H6	2.0604	1.1064	2.0564	2.3127	3.0266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.201	C1	N2	H6	101.196
C1	O3	N2	61.436	N2	C1	O3	61.363
N2	C1	H4	119.506	N2	C1	H5	115.803
O3	C1	H4	117.574	O3	C1	H5	117.739
O3	N2	H6	100.978	H4	C1	H5	114.679

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

using model chemistry: PBEPBE/STO-3G

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	-0.051
2	N	-0.183
3	O	-0.104
4	H	0.089
5	H	0.098
6	H	0.151

	x	y	z	Total
	1.121	-0.740	1.351	1.905
CHELPG
AIM
ESP

	x	y	z
x	2.263	0.043	-0.234
y	0.043	1.495	-0.191
z	-0.234	-0.191	1.433

<r²>	34.610
(<r²>)^1/2	5.883

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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