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	hartrees
Energy at 0K	-169.752426
Energy at 298.15K	-169.756873
HF Energy	-169.752426
Nuclear repulsion energy	75.485484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3440	3440	0.88
2	A	3210	3210	22.67
3	A	3109	3109	25.34
4	A	1565	1565	3.30
5	A	1408	1408	26.65
6	A	1341	1341	38.72
7	A	1291	1291	15.27
8	A	1208	1208	1.13
9	A	1111	1111	10.85
10	A	989	989	17.55
11	A	956	956	35.08
12	A	860	860	6.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.708	-0.290	0.017
N2	-0.699	-0.474	-0.162
O3	-0.092	0.842	0.023
H4	1.166	-0.551	0.968
H5	1.317	-0.444	-0.869
H6	-1.104	-0.685	0.752

	C1	N2	O3	H4	H5	H6
C1		1.4306	1.3867	1.0878	1.0857	1.9956
N2	1.4306		1.4617	2.1822	2.1369	1.0222
O3	1.3867	1.4617		2.1014	2.1058	1.9727
H4	1.0878	2.1822	2.1014		1.8469	2.2842
H5	1.0857	2.1369	2.1058	1.8469		2.9241
H6	1.9956	1.0222	1.9727	2.2842	2.9241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.283	C1	N2	H6	107.735
C1	O3	N2	60.231	N2	C1	O3	62.486
N2	C1	H4	119.491	N2	C1	H5	115.574
O3	C1	H4	115.734	O3	C1	H5	116.271
O3	N2	H6	103.743	H4	C1	H5	116.373

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

using model chemistry: M06-2X/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	-0.172
2	N	-0.366
3	O	-0.250
4	H	0.222
5	H	0.236
6	H	0.331

	x	y	z	Total
	1.348	-1.654	1.570	2.650
CHELPG
AIM
ESP

	x	y	z
x	3.561	-0.004	-0.120
y	-0.004	2.726	-0.118
z	-0.120	-0.118	2.621

<r²>	32.933
(<r²>)^1/2	5.739

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

using model chemistry: M06-2X/6-311G*

States and conformations

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