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	hartrees
Energy at 0K	-169.739658
Energy at 298.15K	-169.744092
HF Energy	-169.739658
Nuclear repulsion energy	75.375081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3460	3460	0.66
2	A	3190	3190	27.19
3	A	3095	3095	31.13
4	A	1554	1554	2.71
5	A	1389	1389	26.41
6	A	1326	1326	34.18
7	A	1277	1277	14.63
8	A	1219	1219	1.19
9	A	1101	1101	10.22
10	A	982	982	15.05
11	A	937	937	28.56
12	A	838	838	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	-0.292	0.016
N2	-0.703	-0.473	-0.162
O3	-0.086	0.846	0.023
H4	1.168	-0.564	0.966
H5	1.317	-0.457	-0.869
H6	-1.102	-0.681	0.757

	C1	N2	O3	H4	H5	H6
C1		1.4306	1.3859	1.0908	1.0891	1.9908
N2	1.4306		1.4676	2.1865	2.1404	1.0232
O3	1.3859	1.4676		2.1090	2.1121	1.9753
H4	1.0908	2.1865	2.1090		1.8445	2.2821
H5	1.0891	2.1404	2.1121	1.8445		2.9233
H6	1.9908	1.0232	1.9753	2.2821	2.9233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.116	C1	N2	H6	107.278
C1	O3	N2	60.097	N2	C1	O3	62.787
N2	C1	H4	119.659	N2	C1	H5	115.639
O3	C1	H4	116.256	O3	C1	H5	116.649
O3	N2	H6	103.491	H4	C1	H5	115.587

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.079
2	N	-0.252
3	O	-0.237
4	H	0.140
5	H	0.152
6	H	0.278

	x	y	z	Total
	1.217	-1.495	1.425	2.397
CHELPG
AIM
ESP

	x	y	z
x	3.638	0.004	-0.137
y	0.004	2.847	-0.112
z	-0.137	-0.112	2.831

<r²>	32.776
(<r²>)^1/2	5.725

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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