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	hartrees
Energy at 0K	-169.568037
Energy at 298.15K	-169.572471
HF Energy	-168.880742
Nuclear repulsion energy	75.342630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3303	1.54
2	A	3217	3060	15.70
3	A	3143	2989	26.76
4	A	1581	1504	1.39
5	A	1383	1315	23.55
6	A	1312	1248	37.73
7	A	1286	1223	10.17
8	A	1255	1194	1.66
9	A	1121	1066	8.20
10	A	1002	953	17.67
11	A	942	896	34.27
12	A	789	750	4.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.690	-0.320	0.017
N2	-0.719	-0.454	-0.161
O3	-0.050	0.854	0.021
H4	1.133	-0.600	0.963
H5	1.289	-0.502	-0.863
H6	-1.124	-0.633	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4264	1.3882	1.0816	1.0798	1.9827
N2	1.4264		1.4804	2.1711	2.1279	1.0170
O3	1.3882	1.4804		2.0980	2.1008	1.9752
H4	1.0816	2.1711	2.0980		1.8354	2.2660
H5	1.0798	2.1279	2.1008	1.8354		2.9079
H6	1.9827	1.0170	1.9752	2.2660	2.9079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.018	C1	N2	H6	107.283
C1	O3	N2	59.533	N2	C1	O3	63.448
N2	C1	H4	119.282	N2	C1	H5	115.525
O3	C1	H4	115.750	O3	C1	H5	116.132
O3	N2	H6	102.963	H4	C1	H5	116.248

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for CNOH3 (1,2-oxaziridine)

using model chemistry: CCSD=FULL/aug-cc-pVTZ

States and conformations

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