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	hartrees
Energy at 0K	-167.408381
Energy at 298.15K	-167.412756
HF Energy	-167.408381
Nuclear repulsion energy	72.563085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3506	3096	2.02
2	A	3390	2994	29.25
3	A	3347	2956	2.66
4	A	1645	1453	1.02
5	A	1457	1287	18.95
6	A	1381	1220	2.63
7	A	1309	1156	13.66
8	A	1213	1072	4.63
9	A	1100	972	5.20
10	A	1044	922	0.25
11	A	996	879	5.59
12	A	969	856	7.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	-0.228	0.012
N2	-0.687	-0.549	-0.175
O3	-0.193	0.855	0.030
H4	1.273	-0.482	0.967
H5	1.415	-0.328	-0.884
H6	-0.999	-0.823	0.829

	C1	N2	O3	H4	H5	H6
C1		1.5093	1.4540	1.1057	1.1044	2.0431
N2	1.5093		1.5024	2.2687	2.2287	1.0861
O3	1.4540	1.5024		2.1943	2.1951	2.0263
H4	1.1057	2.2687	2.1943		1.8624	2.3020
H5	1.1044	2.2287	2.1951	1.8624		3.0009
H6	2.0431	1.0861	2.0263	2.3020	3.0009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.736	C1	N2	H6	102.627
C1	O3	N2	61.369	N2	C1	O3	60.895
N2	C1	H4	119.563	N2	C1	H5	116.157
O3	C1	H4	117.366	O3	C1	H5	117.532
O3	N2	H6	101.829	H4	C1	H5	114.853

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.041
2	N	-0.195
3	O	-0.119
4	H	0.092
5	H	0.102
6	H	0.161

	x	y	z	Total
	1.205	-0.780	1.432	2.027
CHELPG
AIM
ESP

	x	y	z
x	2.206	0.062	-0.228
y	0.062	1.443	-0.192
z	-0.228	-0.192	1.360

<r²>	33.904
(<r²>)^1/2	5.823

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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