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	hartrees
Energy at 0K	-169.794141
Energy at 298.15K	-169.798539
HF Energy	-169.794141
Nuclear repulsion energy	74.826267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3386	3268	1.81
2	A	3157	3046	28.49
3	A	3066	2959	31.85
4	A	1543	1489	2.22
5	A	1374	1326	24.97
6	A	1282	1237	34.65
7	A	1262	1218	9.82
8	A	1214	1171	1.18
9	A	1092	1054	9.89
10	A	970	936	14.72
11	A	906	874	25.84
12	A	780	753	5.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	-0.320	0.016
N2	-0.727	-0.455	-0.162
O3	-0.049	0.859	0.022
H4	1.148	-0.610	0.966
H5	1.300	-0.513	-0.869
H6	-1.129	-0.640	0.764

	C1	N2	O3	H4	H5	H6
C1		1.4382	1.3936	1.0917	1.0903	1.9960
N2	1.4382		1.4899	2.1937	2.1475	1.0260
O3	1.3936	1.4899		2.1175	2.1204	1.9908
H4	1.0917	2.1937	2.1175		1.8434	2.2868
H5	1.0903	2.1475	2.1204	1.8434		2.9297
H6	1.9960	1.0260	1.9908	2.2868	2.9297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.810	C1	N2	H6	107.001
C1	O3	N2	59.723	N2	C1	O3	63.467
N2	C1	H4	119.620	N2	C1	H5	115.600
O3	C1	H4	116.330	O3	C1	H5	116.696
O3	N2	H6	103.055	H4	C1	H5	115.302

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.065
2	N	-0.228
3	O	-0.213
4	H	0.119
5	H	0.130
6	H	0.256

	x	y	z	Total
	1.112	-1.515	1.385	2.335
CHELPG
AIM
ESP

	x	y	z
x	3.666	-0.018	-0.157
y	-0.018	2.883	-0.109
z	-0.157	-0.109	2.856

<r²>	33.156
(<r²>)^1/2	5.758

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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