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	hartrees
Energy at 0K	-169.662717
Energy at 298.15K	-169.667149
HF Energy	-169.662717
Nuclear repulsion energy	75.418739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3306	1.85
2	A	3182	3060	18.58
3	A	3089	2970	30.97
4	A	1538	1479	1.59
5	A	1372	1319	23.97
6	A	1310	1260	37.89
7	A	1269	1220	14.04
8	A	1219	1172	1.59
9	A	1099	1057	7.97
10	A	980	943	17.89
11	A	941	904	33.41
12	A	824	792	7.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.297	0.016
N2	-0.703	-0.471	-0.162
O3	-0.082	0.848	0.023
H4	1.159	-0.565	0.967
H5	1.313	-0.458	-0.868
H6	-1.105	-0.678	0.754

	C1	N2	O3	H4	H5	H6
C1		1.4264	1.3875	1.0885	1.0869	1.9883
N2	1.4264		1.4690	2.1796	2.1353	1.0215
O3	1.3875	1.4690		2.1045	2.1083	1.9765
H4	1.0885	2.1796	2.1045		1.8446	2.2772
H5	1.0869	2.1353	2.1083	1.8446		2.9195
H6	1.9883	1.0215	1.9765	2.2772	2.9195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.245	C1	N2	H6	107.477
C1	O3	N2	59.834	N2	C1	O3	62.921
N2	C1	H4	119.543	N2	C1	H5	115.679
O3	C1	H4	115.885	O3	C1	H5	116.348
O3	N2	H6	103.586	H4	C1	H5	115.975

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

using model chemistry: PBE1PBE/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	-0.142
2	N	-0.225
3	O	-0.417
4	H	0.319
5	H	0.341
6	H	0.124

	x	y	z	Total
	1.239	-1.529	1.413	2.423
CHELPG
AIM
ESP

	x	y	z
x	4.193	0.052	-0.027
y	0.052	3.694	-0.054
z	-0.027	-0.054	3.444

<r²>	33.049
(<r²>)^1/2	5.749

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

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