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	hartrees
Energy at 0K	-169.815218
Energy at 298.15K	-169.819538
HF Energy	-169.815218
Nuclear repulsion energy	73.678473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3249	4.77
2	A	3071	3060	23.70
3	A	2986	2976	37.26
4	A	1493	1488	1.19
5	A	1322	1317	21.60
6	A	1209	1204	26.00
7	A	1193	1189	11.46
8	A	1172	1168	7.43
9	A	1050	1046	9.15
10	A	940	936	14.90
11	A	836	833	28.45
12	A	695	693	5.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.669	-0.383	0.018
N2	-0.773	-0.413	-0.161
O3	0.029	0.881	0.018
H4	1.101	-0.696	0.972
H5	1.253	-0.625	-0.873
H6	-1.189	-0.543	0.775

	C1	N2	O3	H4	H5	H6
C1		1.4535	1.4163	1.0940	1.0922	2.0133
N2	1.4535		1.5329	2.2087	2.1584	1.0327
O3	1.4163	1.5329		2.1325	2.1358	2.0216
H4	1.0940	2.2087	2.1325		1.8528	2.3041
H5	1.0922	2.1584	2.1358	1.8528		2.9477
H6	2.0133	1.0327	2.0216	2.3041	2.9477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.546	C1	N2	H6	106.924
C1	O3	N2	58.897	N2	C1	O3	64.557
N2	C1	H4	119.551	N2	C1	H5	115.218
O3	C1	H4	115.712	O3	C1	H5	116.128
O3	N2	H6	102.225	H4	C1	H5	115.870

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-0.047
2	N	-0.218
3	O	-0.423
4	H	0.276
5	H	0.298
6	H	0.115

	x	y	z	Total
	1.046	-1.688	1.378	2.418
CHELPG
AIM
ESP

	x	y	z
x	4.516	0.018	-0.030
y	0.018	4.050	-0.048
z	-0.030	-0.048	3.739

<r²>	34.303
(<r²>)^1/2	5.857

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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