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	hartrees
Energy at 0K	-168.786581
Energy at 298.15K	-168.790803
HF Energy	-168.786581
Nuclear repulsion energy	70.722106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3097	41.93
2	A	3021	3001	21.89
3	A	3005	2985	17.98
4	A	1541	1531	1.84
5	A	1338	1329	19.77
6	A	1159	1152	18.30
7	A	1128	1121	2.22
8	A	1080	1073	6.98
9	A	998	992	12.80
10	A	900	894	14.09
11	A	717	713	7.60
12	A	687	682	2.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.684	-0.428	0.018
N2	-0.830	-0.407	-0.160
O3	0.074	0.925	0.013
H4	1.106	-0.769	0.970
H5	1.228	-0.725	-0.882
H6	-1.219	-0.486	0.823

	C1	N2	O3	H4	H5	H6
C1		1.5241	1.4841	1.0961	1.0926	2.0674
N2	1.5241		1.6181	2.2708	2.2033	1.0612
O3	1.4841	1.6181		2.2025	2.2033	2.0777
H4	1.0961	2.2708	2.2025		1.8569	2.3471
H5	1.0926	2.2033	2.2033	1.8569		2.9923
H6	2.0674	1.0612	2.0777	2.3471	2.9923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.276	C1	N2	H6	104.778
C1	O3	N2	58.662	N2	C1	O3	65.063
N2	C1	H4	119.246	N2	C1	H5	113.685
O3	C1	H4	116.402	O3	C1	H5	116.715
O3	N2	H6	99.598	H4	C1	H5	116.075

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

using model chemistry: BLYP/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	-0.033
2	N	-0.332
3	O	-0.309
4	H	0.188
5	H	0.212
6	H	0.274

	x	y	z	Total
	1.027	-1.790	1.587	2.603
CHELPG
AIM
ESP

	x	y	z
x	3.526	-0.177	-0.235
y	-0.177	2.621	-0.083
z	-0.235	-0.083	2.489

<r²>	35.837
(<r²>)^1/2	5.986

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

using model chemistry: BLYP/3-21G*

States and conformations

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