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	hartrees
Energy at 0K	-168.763657
Energy at 298.15K	-168.767980
HF Energy	-168.763657
Nuclear repulsion energy	72.025160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3114	28.70
2	A	3221	3090	1.44
3	A	3125	2998	13.72
4	A	1573	1509	0.69
5	A	1368	1313	26.02
6	A	1217	1168	27.03
7	A	1177	1129	4.41
8	A	1153	1106	9.16
9	A	1048	1006	13.01
10	A	954	915	16.37
11	A	779	748	11.73
12	A	767	736	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.716	-0.352	0.019
N2	-0.759	-0.477	-0.159
O3	-0.035	0.908	0.014
H4	1.165	-0.633	0.968
H5	1.292	-0.572	-0.873
H6	-1.164	-0.610	0.793

	C1	N2	O3	H4	H5	H6
C1		1.4905	1.4672	1.0876	1.0841	2.0493
N2	1.4905		1.5728	2.2355	2.1737	1.0437
O3	1.4672	1.5728		2.1741	2.1772	2.0461
H4	1.0876	2.2355	2.1741		1.8465	2.3357
H5	1.0841	2.1737	2.1772	1.8465		2.9682
H6	2.0493	1.0437	2.0461	2.3357	2.9682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.161	C1	N2	H6	106.600
C1	O3	N2	58.597	N2	C1	O3	64.243
N2	C1	H4	119.429	N2	C1	H5	114.269
O3	C1	H4	115.841	O3	C1	H5	116.358
O3	N2	H6	100.950	H4	C1	H5	116.479

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

using model chemistry: B3PW91/3-21G*

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	-0.057
2	N	-0.382
3	O	-0.348
4	H	0.225
5	H	0.251
6	H	0.310

	x	y	z	Total
	1.336	-1.841	1.733	2.860
CHELPG
AIM
ESP

	x	y	z
x	3.423	-0.068	-0.196
y	-0.068	2.520	-0.100
z	-0.196	-0.100	2.336

<r²>	34.918
(<r²>)^1/2	5.909

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

using model chemistry: B3PW91/3-21G*

States and conformations

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