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	hartrees
Energy at 0K	-169.737319
Energy at 298.15K	-169.741745
HF Energy	-169.737319
Nuclear repulsion energy	75.155416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3472	3306	1.25
2	A	3218	3065	22.50
3	A	3118	2969	29.71
4	A	1561	1486	3.64
5	A	1370	1305	21.21
6	A	1323	1260	36.88
7	A	1274	1213	15.22
8	A	1224	1166	0.94
9	A	1098	1046	11.26
10	A	983	936	18.89
11	A	937	892	37.90
12	A	823	784	7.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	-0.298	0.017
N2	-0.704	-0.474	-0.162
O3	-0.083	0.850	0.022
H4	1.166	-0.562	0.969
H5	1.315	-0.459	-0.869
H6	-1.115	-0.672	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4316	1.3933	1.0905	1.0882	1.9992
N2	1.4316		1.4745	2.1880	2.1404	1.0239
O3	1.3933	1.4745		2.1105	2.1131	1.9801
H4	1.0905	2.1880	2.1105		1.8476	2.2941
H5	1.0882	2.1404	2.1131	1.8476		2.9311
H6	1.9992	1.0239	1.9801	2.2941	2.9311

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.274	C1	N2	H6	107.856
C1	O3	N2	59.814	N2	C1	O3	62.913
N2	C1	H4	119.732	N2	C1	H5	115.626
O3	C1	H4	115.821	O3	C1	H5	116.222
O3	N2	H6	103.369	H4	C1	H5	115.998

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

using model chemistry: wB97X-D/6-31+G**

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	-0.030
2	N	-0.316
3	O	-0.270
4	H	0.150
5	H	0.162
6	H	0.304

	x	y	z	Total
	1.426	-1.744	1.615	2.772
CHELPG
AIM
ESP

	x	y	z
x	3.824	0.028	-0.047
y	0.028	3.205	-0.075
z	-0.047	-0.075	3.033

<r²>	33.233
(<r²>)^1/2	5.765

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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