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	hartrees
Energy at 0K	-169.657911
Energy at 298.15K
HF Energy	-169.480590
Nuclear repulsion energy	74.245059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3292	1.91
2	A	3216	3095	18.23
3	A	3111	2994	31.10
4	A	1532	1474	1.05
5	A	1350	1299	23.05
6	A	1262	1215	36.40
7	A	1242	1195	9.62
8	A	1211	1166	3.29
9	A	1081	1040	9.00
10	A	972	935	16.66
11	A	889	855	32.32
12	A	725	698	5.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	-0.353	0.018
N2	-0.746	-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	2.0008
H4	1.0939	2.1970	2.1232		1.8571	2.2906
H5	1.0921	2.1475	2.1252	1.8571		2.9358
H6	1.9999	1.0270	2.0008	2.2906	2.9358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.868	C1	N2	H6	107.037
C1	O3	N2	58.976	N2	C1	O3	64.156
N2	C1	H4	119.505	N2	C1	H5	115.231
O3	C1	H4	115.527	O3	C1	H5	115.824
O3	N2	H6	102.203	H4	C1	H5	116.332

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

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

States and conformations

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