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	hartrees
Energy at 0K	-169.805862
Energy at 298.15K	-169.810296
HF Energy	-169.805862
Nuclear repulsion energy	75.493623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3460	3460	1.39
2	A	3190	3190	22.14
3	A	3097	3097	33.20
4	A	1551	1551	1.92
5	A	1379	1379	25.52
6	A	1320	1320	39.54
7	A	1275	1275	13.10
8	A	1225	1225	1.47
9	A	1101	1101	9.20
10	A	985	985	16.00
11	A	938	938	34.25
12	A	827	827	7.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.699	-0.301	0.017
N2	-0.706	-0.466	-0.161
O3	-0.075	0.847	0.022
H4	1.156	-0.573	0.965
H5	1.307	-0.469	-0.866
H6	-1.113	-0.665	0.752

	C1	N2	O3	H4	H5	H6
C1		1.4260	1.3846	1.0870	1.0853	1.9887
N2	1.4260		1.4686	2.1788	2.1333	1.0191
O3	1.3846	1.4686		2.1021	2.1048	1.9740
H4	1.0870	2.1788	2.1021		1.8404	2.2804
H5	1.0853	2.1333	2.1048	1.8404		2.9176
H6	1.9887	1.0191	1.9740	2.2804	2.9176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.132	C1	N2	H6	107.684
C1	O3	N2	59.884	N2	C1	O3	62.984
N2	C1	H4	119.622	N2	C1	H5	115.648
O3	C1	H4	116.015	O3	C1	H5	116.377
O3	N2	H6	103.554	H4	C1	H5	115.827

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

using model chemistry: wB97X-D/cc-pVQZ

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	0.279
2	N	-0.186
3	O	-0.290
4	H	-0.003
5	H	0.033
6	H	0.166

	x	y	z	Total
	1.237	-1.558	1.439	2.455
CHELPG
AIM
ESP

	x	y	z
x	3.991	0.033	-0.049
y	0.033	3.410	-0.068
z	-0.049	-0.068	3.186

<r²>	32.883
(<r²>)^1/2	5.734

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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