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	hartrees
Energy at 0K	-169.770650
Energy at 298.15K	-169.775082
HF Energy	-169.770650
Nuclear repulsion energy	75.349640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3449	3299	1.16
2	A	3190	3051	29.85
3	A	3095	2960	32.63
4	A	1555	1487	2.53
5	A	1380	1320	23.05
6	A	1326	1268	38.63
7	A	1272	1216	14.39
8	A	1217	1164	1.23
9	A	1099	1051	10.59
10	A	983	940	17.42
11	A	935	894	35.30
12	A	827	791	6.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.703	-0.296	0.017
N2	-0.704	-0.472	-0.162
O3	-0.082	0.848	0.022
H4	1.164	-0.565	0.967
H5	1.313	-0.462	-0.868
H6	-1.107	-0.673	0.757

	C1	N2	O3	H4	H5	H6
C1		1.4295	1.3875	1.0897	1.0874	1.9911
N2	1.4295		1.4701	2.1846	2.1378	1.0225
O3	1.3875	1.4701		2.1070	2.1105	1.9753
H4	1.0897	2.1846	2.1070		1.8440	2.2827
H5	1.0874	2.1378	2.1105	1.8440		2.9223
H6	1.9911	1.0225	1.9753	2.2827	2.9223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.156	C1	N2	H6	107.431
C1	O3	N2	59.947	N2	C1	O3	62.897
N2	C1	H4	119.656	N2	C1	H5	115.623
O3	C1	H4	116.027	O3	C1	H5	116.506
O3	N2	H6	103.366	H4	C1	H5	115.774

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

using model chemistry: wB97X-D/6-311G**

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	0.035
2	N	-0.240
3	O	-0.266
4	H	0.121
5	H	0.132
6	H	0.219

	x	y	z	Total
	1.304	-1.657	1.528	2.604
CHELPG
AIM
ESP

	x	y	z
x	3.601	-0.010	-0.121
y	-0.010	2.817	-0.115
z	-0.121	-0.115	2.698

<r²>	32.908
(<r²>)^1/2	5.737

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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