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	hartrees
Energy at 0K	-169.618056
Energy at 298.15K	-169.622478
HF Energy	-169.618056
Nuclear repulsion energy	75.197279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3267	1.70
2	A	3184	3063	29.97
3	A	3085	2968	29.00
4	A	1524	1466	3.89
5	A	1374	1321	20.56
6	A	1320	1269	35.81
7	A	1262	1214	13.06
8	A	1199	1153	0.87
9	A	1085	1044	9.03
10	A	968	932	20.40
11	A	946	910	25.81
12	A	818	787	6.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.706	-0.287	0.016
N2	-0.700	-0.480	-0.163
O3	-0.093	0.848	0.023
H4	1.178	-0.558	0.971
H5	1.325	-0.449	-0.875
H6	-1.091	-0.688	0.767

	C1	N2	O3	H4	H5	H6
C1		1.4300	1.3883	1.0989	1.0971	1.9878
N2	1.4300		1.4716	2.1953	2.1462	1.0305
O3	1.3883	1.4716		2.1192	2.1210	1.9766
H4	1.0989	2.1953	2.1192		1.8549	2.2816
H5	1.0971	2.1462	2.1210	1.8549		2.9306
H6	1.9878	1.0305	1.9766	2.2816	2.9306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.146	C1	N2	H6	106.649
C1	O3	N2	59.919	N2	C1	O3	62.935
N2	C1	H4	119.902	N2	C1	H5	115.640
O3	C1	H4	116.390	O3	C1	H5	116.677
O3	N2	H6	102.940	H4	C1	H5	115.277

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.148
2	N	-0.130
3	O	-0.253
4	H	0.049
5	H	0.061
6	H	0.125

	x	y	z	Total
	1.176	-1.526	1.424	2.396
CHELPG
AIM
ESP

	x	y	z
x	3.528	-0.010	-0.142
y	-0.010	2.693	-0.128
z	-0.142	-0.128	2.655

<r²>	32.935
(<r²>)^1/2	5.739

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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