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	hartrees
Energy at 0K	-168.825855
Energy at 298.15K	-168.830158
HF Energy	-168.825855
Nuclear repulsion energy	71.786727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3107	33.48
2	A	3195	3073	1.11
3	A	3117	2998	14.26
4	A	1579	1519	0.98
5	A	1368	1316	24.61
6	A	1212	1166	24.60
7	A	1176	1131	2.71
8	A	1137	1094	8.62
9	A	1044	1004	12.46
10	A	949	913	16.02
11	A	757	728	11.24
12	A	746	718	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.709	-0.369	0.019
N2	-0.773	-0.463	-0.159
O3	-0.012	0.913	0.014
H4	1.152	-0.662	0.967
H5	1.279	-0.605	-0.872
H6	-1.180	-0.582	0.795

	C1	N2	O3	H4	H5	H6
C1		1.4954	1.4714	1.0869	1.0836	2.0534
N2	1.4954		1.5826	2.2394	2.1773	1.0446
O3	1.4714	1.5826		2.1784	2.1811	2.0528
H4	1.0869	2.2394	2.1784		1.8439	2.3402
H5	1.0836	2.1773	2.1811	1.8439		2.9715
H6	2.0534	1.0446	2.0528	2.3402	2.9715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.028	C1	N2	H6	106.532
C1	O3	N2	58.501	N2	C1	O3	64.471
N2	C1	H4	119.430	N2	C1	H5	114.235
O3	C1	H4	115.942	O3	C1	H5	116.406
O3	N2	H6	100.771	H4	C1	H5	116.321

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

using model chemistry: B3LYP/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	-0.020
2	N	-0.364
3	O	-0.343
4	H	0.204
5	H	0.229
6	H	0.295

	x	y	z	Total
	1.267	-1.840	1.690	2.802
CHELPG
AIM
ESP

	x	y	z
x	3.439	-0.082	-0.211
y	-0.082	2.541	-0.097
z	-0.211	-0.097	2.344

<r²>	35.098
(<r²>)^1/2	5.924

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

using model chemistry: B3LYP/3-21G*

States and conformations

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