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	hartrees
Energy at 0K	-169.621193
Energy at 298.15K	-169.625583
HF Energy	-169.456771
Nuclear repulsion energy	74.525482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3438	2.45
2	A	3222	3222	30.79
3	A	3124	3124	29.95
4	A	1582	1582	3.75
5	A	1375	1375	23.93
6	A	1284	1284	33.59
7	A	1265	1265	9.07
8	A	1228	1228	1.58
9	A	1098	1098	12.28
10	A	981	981	17.50
11	A	912	912	26.69
12	A	752	752	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	-0.341	0.017
N2	-0.740	-0.445	-0.160
O3	-0.024	0.868	0.019
H4	1.132	-0.636	0.964
H5	1.281	-0.552	-0.865
H6	-1.145	-0.599	0.769

	C1	N2	O3	H4	H5	H6
C1		1.4384	1.4012	1.0888	1.0866	1.9937
N2	1.4384		1.5067	2.1923	2.1436	1.0250
O3	1.4012	1.5067		2.1197	2.1220	1.9934
H4	1.0888	2.1923	2.1197		1.8379	2.2856
H5	1.0866	2.1436	2.1220	1.8379		2.9257
H6	1.9937	1.0250	1.9934	2.2856	2.9257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.761	C1	N2	H6	106.861
C1	O3	N2	59.161	N2	C1	O3	64.077
N2	C1	H4	119.690	N2	C1	H5	115.496
O3	C1	H4	116.137	O3	C1	H5	116.501
O3	N2	H6	102.199	H4	C1	H5	115.315

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

using model chemistry: B2PLYP/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	0.153
2	N	-0.293
3	O	-0.382
4	H	0.115
5	H	0.131
6	H	0.275

	x	y	z	Total
	1.178	-1.724	1.526	2.586
CHELPG
AIM
ESP

	x	y	z
x	3.516	-0.058	-0.164
y	-0.058	2.723	-0.108
z	-0.164	-0.108	2.660

<r²>	33.419
(<r²>)^1/2	5.781

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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