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	hartrees
Energy at 0K	-169.665925
Energy at 298.15K	-169.670283
HF Energy	-169.665925
Nuclear repulsion energy	74.298131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3255	5.06
2	A	3079	3059	22.01
3	A	2991	2972	34.72
4	A	1481	1471	1.19
5	A	1324	1315	21.38
6	A	1233	1225	34.55
7	A	1212	1204	9.60
8	A	1164	1156	2.27
9	A	1051	1044	8.65
10	A	938	932	15.43
11	A	883	877	27.68
12	A	748	743	6.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.332	0.017
N2	-0.735	-0.453	-0.163
O3	-0.040	0.868	0.021
H4	1.145	-0.619	0.974
H5	1.297	-0.528	-0.876
H6	-1.137	-0.630	0.774

	C1	N2	O3	H4	H5	H6
C1		1.4452	1.4056	1.0970	1.0951	2.0028
N2	1.4452		1.5042	2.2036	2.1550	1.0339
O3	1.4056	1.5042		2.1268	2.1305	2.0034
H4	1.0970	2.2036	2.1268		1.8584	2.2905
H5	1.0951	2.1550	2.1305	1.8584		2.9416
H6	2.0028	1.0339	2.0034	2.2905	2.9416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.884	C1	N2	H6	106.601
C1	O3	N2	59.441	N2	C1	O3	63.675
N2	C1	H4	119.558	N2	C1	H5	115.369
O3	C1	H4	115.837	O3	C1	H5	116.292
O3	N2	H6	102.661	H4	C1	H5	115.940

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

using model chemistry: PBEPBE/aug-cc-pVTZ

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	-0.101
2	N	-0.206
3	O	-0.386
4	H	0.280
5	H	0.299
6	H	0.114

	x	y	z	Total
	1.130	-1.528	1.368	2.342
CHELPG
AIM
ESP

	x	y	z
x	4.451	0.025	-0.033
y	0.025	3.946	-0.067
z	-0.033	-0.067	3.720

<r²>	33.841
(<r²>)^1/2	5.817

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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