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	hartrees
Energy at 0K	-169.781591
Energy at 298.15K	-169.786025
HF Energy	-169.781591
Nuclear repulsion energy	75.533515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3295	1.19
2	A	3190	3053	25.01
3	A	3096	2963	33.75
4	A	1545	1479	2.39
5	A	1374	1315	24.78
6	A	1313	1257	37.95
7	A	1270	1215	14.17
8	A	1219	1167	1.25
9	A	1100	1053	8.42
10	A	979	937	18.38
11	A	946	905	29.87
12	A	826	791	6.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.300	0.016
N2	-0.706	-0.467	-0.161
O3	-0.075	0.847	0.022
H4	1.153	-0.573	0.963
H5	1.306	-0.469	-0.865
H6	-1.104	-0.664	0.756

	C1	N2	O3	H4	H5	H6
C1		1.4252	1.3839	1.0852	1.0836	1.9820
N2	1.4252		1.4691	2.1754	2.1311	1.0191
O3	1.3839	1.4691		2.1002	2.1038	1.9703
H4	1.0852	2.1754	2.1002		1.8376	2.2687
H5	1.0836	2.1311	2.1038	1.8376		2.9107
H6	1.9820	1.0191	1.9703	2.2687	2.9107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.102	C1	N2	H6	107.188
C1	O3	N2	59.853	N2	C1	O3	63.045
N2	C1	H4	119.499	N2	C1	H5	115.629
O3	C1	H4	116.027	O3	C1	H5	116.473
O3	N2	H6	103.226	H4	C1	H5	115.835

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

using model chemistry: B1B95/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	0.013
2	N	-0.143
3	O	-0.227
4	H	0.092
5	H	0.103
6	H	0.161

	x	y	z	Total
	1.206	-1.550	1.421	2.425
CHELPG
AIM
ESP

	x	y	z
x	3.828	0.012	-0.086
y	0.012	3.148	-0.091
z	-0.086	-0.091	2.987

<r²>	32.809
(<r²>)^1/2	5.728

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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