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	hartrees
Energy at 0K	-169.609414
Energy at 298.15K	-169.613802
HF Energy	-169.450563
Nuclear repulsion energy	74.499425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3241	2.93
2	A	3227	3063	31.16
3	A	3130	2971	29.61
4	A	1589	1508	3.75
5	A	1392	1322	25.22
6	A	1287	1222	33.77
7	A	1272	1208	7.91
8	A	1229	1166	1.74
9	A	1103	1047	12.58
10	A	984	934	17.08
11	A	914	867	26.85
12	A	752	714	4.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.683	-0.343	0.017
N2	-0.741	-0.443	-0.160
O3	-0.021	0.869	0.019
H4	1.131	-0.638	0.966
H5	1.280	-0.555	-0.867
H6	-1.151	-0.595	0.768

	C1	N2	O3	H4	H5	H6
C1		1.4386	1.4013	1.0901	1.0876	1.9973
N2	1.4386		1.5070	2.1938	2.1440	1.0264
O3	1.4013	1.5070		2.1202	2.1220	1.9952
H4	1.0901	2.1938	2.1202		1.8408	2.2906
H5	1.0876	2.1440	2.1220	1.8408		2.9297
H6	1.9973	1.0264	1.9952	2.2906	2.9297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.753	C1	N2	H6	107.057
C1	O3	N2	59.159	N2	C1	O3	64.088
N2	C1	H4	119.719	N2	C1	H5	115.437
O3	C1	H4	116.089	O3	C1	H5	116.428
O3	N2	H6	102.245	H4	C1	H5	115.402

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

using model chemistry: B2PLYP/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	0.043
2	N	-0.343
3	O	-0.372
4	H	0.160
5	H	0.176
6	H	0.336

	x	y	z	Total
	1.182	-1.734	1.552	2.610
CHELPG
AIM
ESP

	x	y	z
x	3.490	-0.063	-0.163
y	-0.063	2.689	-0.106
z	-0.163	-0.106	2.635

<r²>	33.446
(<r²>)^1/2	5.783

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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