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	hartrees
Energy at 0K	-169.657911
Energy at 298.15K	-169.662285
HF Energy	-169.480590
Nuclear repulsion energy	74.244982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3289	1.91
2	A	3216	3094	18.25
3	A	3112	2993	31.11
4	A	1532	1473	1.05
5	A	1350	1299	23.09
6	A	1262	1214	36.36
7	A	1242	1194	9.64
8	A	1211	1165	3.27
9	A	1081	1040	9.03
10	A	972	934	16.63
11	A	889	855	32.33
12	A	725	697	5.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	-0.353	0.018
N2	-0.747	-0.439	-0.161
O3	-0.013	0.873	0.019
H4	1.123	-0.645	0.975
H5	1.275	-0.562	-0.874
H6	-1.158	-0.587	0.769

	C1	N2	O3	H4	H5	H6
C1		1.4413	1.4084	1.0939	1.0921	1.9999
N2	1.4413		1.5137	2.1970	2.1475	1.0270
O3	1.4084	1.5137		2.1232	2.1252	2.0009
H4	1.0939	2.1970	2.1232		1.8571	2.2905
H5	1.0921	2.1475	2.1252	1.8571		2.9358
H6	1.9999	1.0270	2.0009	2.2905	2.9358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.867	C1	N2	H6	107.034
C1	O3	N2	58.976	N2	C1	O3	64.157
N2	C1	H4	119.503	N2	C1	H5	115.231
O3	C1	H4	115.526	O3	C1	H5	115.826
O3	N2	H6	102.205	H4	C1	H5	116.332

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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