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	hartrees
Energy at 0K	-169.741538
Energy at 298.15K	-169.745964
HF Energy	-169.741538
Nuclear repulsion energy	75.209217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3274	2.06
2	A	3204	3049	29.65
3	A	3107	2957	29.60
4	A	1568	1492	3.80
5	A	1383	1316	23.67
6	A	1323	1259	35.63
7	A	1278	1216	13.41
8	A	1219	1160	0.96
9	A	1102	1048	11.31
10	A	983	935	18.20
11	A	947	901	28.26
12	A	821	781	6.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	-0.296	0.016
N2	-0.705	-0.475	-0.162
O3	-0.083	0.850	0.022
H4	1.168	-0.567	0.965
H5	1.316	-0.463	-0.867
H6	-1.103	-0.673	0.761

	C1	N2	O3	H4	H5	H6
C1		1.4305	1.3899	1.0908	1.0887	1.9899
N2	1.4305		1.4751	2.1880	2.1409	1.0246
O3	1.3899	1.4751		2.1129	2.1152	1.9770
H4	1.0908	2.1880	2.1129		1.8416	2.2830
H5	1.0887	2.1409	2.1152	1.8416		2.9241
H6	1.9899	1.0246	1.9770	2.2830	2.9241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.129	C1	N2	H6	107.135
C1	O3	N2	59.820	N2	C1	O3	63.051
N2	C1	H4	119.799	N2	C1	H5	115.720
O3	C1	H4	116.284	O3	C1	H5	116.640
O3	N2	H6	103.054	H4	C1	H5	115.330

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

using model chemistry: mPW1PW91/6-31G**

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	0.103
2	N	-0.303
3	O	-0.377
4	H	0.136
5	H	0.153
6	H	0.288

	x	y	z	Total
	1.270	-1.617	1.526	2.561
CHELPG
AIM
ESP

	x	y	z
x	3.518	-0.019	-0.153
y	-0.019	2.668	-0.128
z	-0.153	-0.128	2.664

<r²>	32.931
(<r²>)^1/2	5.739

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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