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	hartrees
Energy at 0K	-169.742474
Energy at 298.15K	-169.746911
HF Energy	-169.742474
Nuclear repulsion energy	75.207303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3437	2.02
2	A	3224	3224	14.39
3	A	3119	3119	25.54
4	A	1531	1531	1.51
5	A	1373	1373	25.55
6	A	1324	1324	38.43
7	A	1263	1263	16.34
8	A	1199	1199	2.39
9	A	1086	1086	8.30
10	A	974	974	16.57
11	A	949	949	33.62
12	A	846	846	6.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.714	-0.286	0.017
N2	-0.696	-0.483	-0.163
O3	-0.102	0.845	0.023
H4	1.175	-0.541	0.974
H5	1.324	-0.430	-0.876
H6	-1.095	-0.695	0.757

	C1	N2	O3	H4	H5	H6
C1		1.4346	1.3939	1.0926	1.0911	1.9971
N2	1.4346		1.4668	2.1897	2.1433	1.0252
O3	1.3939	1.4668		2.1105	2.1134	1.9743
H4	1.0926	2.1897	2.1105		1.8589	2.2856
H5	1.0911	2.1433	2.1134	1.8589		2.9314
H6	1.9971	1.0252	1.9743	2.2856	2.9314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.411	C1	N2	H6	107.398
C1	O3	N2	60.133	N2	C1	O3	62.456
N2	C1	H4	119.477	N2	C1	H5	115.443
O3	C1	H4	115.629	O3	C1	H5	115.995
O3	N2	H6	103.369	H4	C1	H5	116.697

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

using model chemistry: M06-2X/aug-cc-pVDZ

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	1.197
2	N	-0.061
3	O	-0.502
4	H	-0.339
5	H	-0.328
6	H	0.033

	x	y	z	Total
	1.331	-1.549	1.440	2.499
CHELPG
AIM
ESP

	x	y	z
x	4.151	0.056	-0.025
y	0.056	3.612	-0.048
z	-0.025	-0.048	3.332

<r²>	33.210
(<r²>)^1/2	5.763

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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