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	hartrees
Energy at 0K	-169.716114
Energy at 298.15K	-169.720525
HF Energy	-169.716114
Nuclear repulsion energy	74.970534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3391	3244	4.24
2	A	3193	3055	32.94
3	A	3099	2965	32.08
4	A	1570	1502	3.99
5	A	1392	1332	24.67
6	A	1311	1254	33.28
7	A	1278	1223	12.11
8	A	1212	1159	1.16
9	A	1100	1052	11.76
10	A	979	936	16.77
11	A	937	897	27.66
12	A	804	769	6.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.305	0.017
N2	-0.713	-0.470	-0.162
O3	-0.072	0.855	0.021
H4	1.164	-0.581	0.968
H5	1.312	-0.481	-0.869
H6	-1.115	-0.660	0.765

	C1	N2	O3	H4	H5	H6
C1		1.4344	1.3932	1.0931	1.0907	1.9952
N2	1.4344		1.4827	2.1933	2.1449	1.0278
O3	1.3932	1.4827		2.1172	2.1193	1.9833
H4	1.0931	2.1933	2.1172		1.8455	2.2888
H5	1.0907	2.1449	2.1193	1.8455		2.9309
H6	1.9952	1.0278	1.9833	2.2888	2.9309

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.031	C1	N2	H6	107.105
C1	O3	N2	59.739	N2	C1	O3	63.230
N2	C1	H4	119.797	N2	C1	H5	115.632
O3	C1	H4	116.241	O3	C1	H5	116.604
O3	N2	H6	102.871	H4	C1	H5	115.366

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

using model chemistry: B3PW91/6-31G*

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	0.004
2	N	-0.347
3	O	-0.361
4	H	0.173
5	H	0.189
6	H	0.341

	x	y	z	Total
	1.244	-1.619	1.540	2.557
CHELPG
AIM
ESP

	x	y	z
x	3.515	-0.033	-0.157
y	-0.033	2.654	-0.127
z	-0.157	-0.127	2.662

<r²>	33.087
(<r²>)^1/2	5.752

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

using model chemistry: B3PW91/6-31G*

States and conformations

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