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	hartrees
Energy at 0K	-169.592198
Energy at 298.15K	-169.596551
HF Energy	-169.592198
Nuclear repulsion energy	74.132911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3187	13.36
2	A	3095	3051	35.29
3	A	3006	2963	34.51
4	A	1522	1500	3.65
5	A	1356	1337	20.37
6	A	1254	1236	28.40
7	A	1229	1211	9.08
8	A	1158	1142	1.52
9	A	1057	1042	12.36
10	A	938	924	15.03
11	A	898	885	21.12
12	A	755	744	6.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.323	0.016
N2	-0.734	-0.461	-0.164
O3	-0.049	0.868	0.021
H4	1.161	-0.615	0.974
H5	1.308	-0.522	-0.878
H6	-1.127	-0.641	0.783

	C1	N2	O3	H4	H5	H6
C1		1.4503	1.4057	1.1025	1.1000	2.0053
N2	1.4503		1.5058	2.2153	2.1638	1.0407
O3	1.4057	1.5058		2.1373	2.1398	2.0046
H4	1.1025	2.2153	2.1373		1.8595	2.2959
H5	1.1000	2.1638	2.1398	1.8595		2.9496
H6	2.0053	1.0407	2.0046	2.2959	2.9496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.750	C1	N2	H6	106.059
C1	O3	N2	59.632	N2	C1	O3	63.618
N2	C1	H4	119.790	N2	C1	H5	115.408
O3	C1	H4	116.367	O3	C1	H5	116.770
O3	N2	H6	102.301	H4	C1	H5	115.193

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

using model chemistry: PBEPBE/6-31G*

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	-0.003
2	N	-0.326
3	O	-0.330
4	H	0.161
5	H	0.176
6	H	0.323

	x	y	z	Total
	1.125	-1.537	1.475	2.409
CHELPG
AIM
ESP

	x	y	z
x	3.617	-0.070	-0.179
y	-0.070	2.725	-0.138
z	-0.179	-0.138	2.786

<r²>	33.642
(<r²>)^1/2	5.800

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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