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	hartrees
Energy at 0K	-169.656530
Energy at 298.15K	-169.660876
HF Energy	-169.656530
Nuclear repulsion energy	74.193359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3228	6.97
2	A	3081	3046	27.87
3	A	2989	2955	34.65
4	A	1495	1478	1.68
5	A	1313	1298	16.75
6	A	1228	1214	33.85
7	A	1208	1195	8.91
8	A	1161	1148	2.28
9	A	1046	1034	12.49
10	A	934	924	16.74
11	A	875	865	27.71
12	A	739	730	6.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.334	0.017
N2	-0.739	-0.452	-0.163
O3	-0.036	0.869	0.021
H4	1.145	-0.626	0.974
H5	1.297	-0.535	-0.876
H6	-1.139	-0.625	0.776

	C1	N2	O3	H4	H5	H6
C1		1.4471	1.4066	1.0986	1.0961	2.0047
N2	1.4471		1.5075	2.2071	2.1581	1.0359
O3	1.4066	1.5075		2.1304	2.1335	2.0055
H4	1.0986	2.2071	2.1304		1.8581	2.2932
H5	1.0961	2.1581	2.1335	1.8581		2.9449
H6	2.0047	1.0359	2.0055	2.2932	2.9449

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.813	C1	N2	H6	106.501
C1	O3	N2	59.430	N2	C1	O3	63.757
N2	C1	H4	119.594	N2	C1	H5	115.424
O3	C1	H4	115.969	O3	C1	H5	116.421
O3	N2	H6	102.514	H4	C1	H5	115.696

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

using model chemistry: PBEPBEultrafine/TZVP

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	-0.139
2	N	-0.149
3	O	-0.195
4	H	0.125
5	H	0.142
6	H	0.216

	x	y	z	Total
	1.177	-1.653	1.512	2.531
CHELPG
AIM
ESP

	x	y	z
x	3.997	-0.065	-0.118
y	-0.065	3.235	-0.122
z	-0.118	-0.122	3.133

<r²>	33.859
(<r²>)^1/2	5.819

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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