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	hartrees
Energy at 0K	-32.506590
Energy at 298.15K	-32.511105
HF Energy	-32.506590
Nuclear repulsion energy	43.021663

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3367	0.18
2	A	3381	3054	40.71
3	A	3277	2961	46.63
4	A	1683	1521	10.09
5	A	1481	1338	29.47
6	A	1433	1295	57.86
7	A	1394	1259	9.61
8	A	1347	1217	0.67
9	A	1199	1083	8.42
10	A	1063	960	20.59
11	A	999	902	57.91
12	A	911	823	11.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.706	-0.284	0.017
N2	-0.688	-0.478	-0.160
O3	-0.100	0.837	0.023
H4	1.166	-0.538	0.961
H5	1.322	-0.425	-0.857
H6	-1.104	-0.690	0.732

	C1	N2	O3	H4	H5	H6
C1		1.4188	1.3810	1.0808	1.0786	1.9884
N2	1.4188		1.4520	2.1675	2.1287	1.0066
O3	1.3810	1.4520		2.0921	2.0955	1.9605
H4	1.0808	2.1675	2.0921		1.8285	2.2869
H5	1.0786	2.1287	2.0955	1.8285		2.9127
H6	1.9884	1.0066	1.9605	2.2869	2.9127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.495	C1	N2	H6	108.955
C1	O3	N2	60.042	N2	C1	O3	62.463
N2	C1	H4	119.649	N2	C1	H5	116.285
O3	C1	H4	115.850	O3	C1	H5	116.313
O3	N2	H6	104.297	H4	C1	H5	115.719

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

using model chemistry: HF/CEP-121G*

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	-0.051
2	N	-0.257
3	O	-0.338
4	H	0.158
5	H	0.166
6	H	0.322

	x	y	z	Total
	1.498	-1.864	1.628	2.893
CHELPG
AIM
ESP

	x	y	z
x	3.537	0.065	-0.093
y	0.065	2.875	-0.094
z	-0.093	-0.094	2.616

<r²>	28.610
(<r²>)^1/2	5.349

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

using model chemistry: HF/CEP-121G*

States and conformations

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