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	hartrees
Energy at 0K	-169.597787
Energy at 298.15K	-169.602140
HF Energy	-169.597787
Nuclear repulsion energy	74.125146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3210	10.61
2	A	3086	3044	34.20
3	A	2996	2955	33.53
4	A	1510	1490	3.42
5	A	1337	1318	19.97
6	A	1250	1233	29.42
7	A	1218	1201	9.31
8	A	1157	1141	1.39
9	A	1050	1036	12.17
10	A	934	921	15.64
11	A	895	883	20.71
12	A	753	742	6.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.323	0.016
N2	-0.735	-0.461	-0.163
O3	-0.049	0.868	0.021
H4	1.161	-0.616	0.972
H5	1.307	-0.523	-0.877
H6	-1.124	-0.640	0.784

	C1	N2	O3	H4	H5	H6
C1		1.4508	1.4057	1.1019	1.0997	2.0030
N2	1.4508		1.5066	2.2151	2.1644	1.0397
O3	1.4057	1.5066		2.1377	2.1401	2.0032
H4	1.1019	2.2151	2.1377		1.8579	2.2930
H5	1.0997	2.1644	2.1401	1.8579		2.9474
H6	2.0030	1.0397	2.0032	2.2930	2.9474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.721	C1	N2	H6	105.897
C1	O3	N2	59.638	N2	C1	O3	63.641
N2	C1	H4	119.772	N2	C1	H5	115.432
O3	C1	H4	116.441	O3	C1	H5	116.818
O3	N2	H6	102.200	H4	C1	H5	115.107

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

using model chemistry: PBEPBEultrafine/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	0.094
2	N	-0.283
3	O	-0.343
4	H	0.123
5	H	0.138
6	H	0.270

	x	y	z	Total
	1.120	-1.538	1.455	2.395
CHELPG
AIM
ESP

	x	y	z
x	3.647	-0.068	-0.181
y	-0.068	2.760	-0.138
z	-0.181	-0.138	2.818

<r²>	33.635
(<r²>)^1/2	5.800

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

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

States and conformations

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