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	hartrees
Energy at 0K	-169.626670
Energy at 298.15K	-169.631043
HF Energy	-169.626670
Nuclear repulsion energy	73.160954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3413	3413	3.83
2	A	3284	3284	13.34
3	A	3170	3170	8.13
4	A	1574	1574	0.32
5	A	1356	1356	21.36
6	A	1258	1258	30.50
7	A	1228	1228	7.43
8	A	1222	1222	15.93
9	A	1075	1075	12.59
10	A	984	984	25.51
11	A	857	857	24.30
12	A	767	767	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.706	-0.343	0.020
N2	-0.731	-0.475	-0.157
O3	-0.048	0.895	0.015
H4	1.160	-0.598	0.971
H5	1.298	-0.537	-0.863
H6	-1.194	-0.635	0.748

	C1	N2	O3	H4	H5	H6
C1		1.4539	1.4494	1.0843	1.0808	2.0558
N2	1.4539		1.5403	2.2058	2.1488	1.0294
O3	1.4494	1.5403		2.1455	2.1525	2.0467
H4	1.0843	2.2058	2.1455		1.8403	2.3657
H5	1.0808	2.1488	2.1525	1.8403		2.9692
H6	2.0558	1.0294	2.0467	2.3657	2.9692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.817	C1	N2	H6	110.594
C1	O3	N2	58.099	N2	C1	O3	64.084
N2	C1	H4	119.995	N2	C1	H5	115.149
O3	C1	H4	114.969	O3	C1	H5	115.820
O3	N2	H6	103.809	H4	C1	H5	116.416

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

using model chemistry: M06-2X/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	0.056
2	N	-0.363
3	O	-0.411
4	H	0.184
5	H	0.207
6	H	0.327

	x	y	z	Total
	1.449	-2.116	1.881	3.180
CHELPG
AIM
ESP

	x	y	z
x	3.572	-0.006	-0.145
y	-0.006	2.812	-0.080
z	-0.145	-0.080	2.391

<r²>	34.463
(<r²>)^1/2	5.871

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

using model chemistry: M06-2X/6-31G

States and conformations

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