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	hartrees
Energy at 0K	-169.681960
Energy at 298.15K
HF Energy	-168.889698
Nuclear repulsion energy	74.907776

Atom	x (Å)	y (Å)	z (Å)
C1	0.680	-0.344	0.017
N2	-0.739	-0.437	-0.160
O3	-0.019	0.863	0.020
H4	1.115	-0.637	0.966
H5	1.271	-0.550	-0.866
H6	-1.144	-0.593	0.762

	C1	N2	O3	H4	H5	H6
C1		1.4326	1.3944	1.0842	1.0823	1.9860
N2	1.4326		1.4973	2.1784	2.1333	1.0195
O3	1.3944	1.4973		2.1048	2.1079	1.9846
H4	1.0842	2.1784	2.1048		1.8400	2.2693
H5	1.0823	2.1333	2.1079	1.8400		2.9132
H6	1.9860	1.0195	1.9846	2.2693	2.9132

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.788	C1	N2	H6	106.971
C1	O3	N2	59.270	N2	C1	O3	63.943
N2	C1	H4	119.248	N2	C1	H5	115.339
O3	C1	H4	115.678	O3	C1	H5	116.092
O3	N2	H6	102.439	H4	C1	H5	116.268

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

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: CCSD(T)=FULL/aug-cc-pVQZ

States and conformations

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