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	hartrees
Energy at 0K	-169.660734
Energy at 298.15K	-169.665092
HF Energy	-169.660734
Nuclear repulsion energy	74.314763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3247	6.17
2	A	3072	3051	29.50
3	A	2985	2965	37.69
4	A	1485	1475	1.72
5	A	1331	1321	23.32
6	A	1236	1227	32.79
7	A	1213	1205	9.81
8	A	1158	1150	2.37
9	A	1050	1043	9.58
10	A	935	928	15.21
11	A	885	879	24.42
12	A	751	746	6.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.330	0.016
N2	-0.736	-0.454	-0.163
O3	-0.040	0.867	0.021
H4	1.146	-0.622	0.973
H5	1.298	-0.530	-0.876
H6	-1.130	-0.631	0.777

	C1	N2	O3	H4	H5	H6
C1		1.4458	1.4037	1.0976	1.0958	1.9986
N2	1.4458		1.5042	2.2043	2.1560	1.0345
O3	1.4037	1.5042		2.1283	2.1320	2.0007
H4	1.0976	2.2043	2.1283		1.8568	2.2844
H5	1.0958	2.1560	2.1320	1.8568		2.9385
H6	1.9986	1.0345	2.0007	2.2844	2.9385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.787	C1	N2	H6	106.189
C1	O3	N2	59.508	N2	C1	O3	63.704
N2	C1	H4	119.520	N2	C1	H5	115.367
O3	C1	H4	116.076	O3	C1	H5	116.531
O3	N2	H6	102.434	H4	C1	H5	115.675

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.042
2	N	-0.131
3	O	-0.214
4	H	0.070
5	H	0.084
6	H	0.148

	x	y	z	Total
	1.089	-1.512	1.379	2.318
CHELPG
AIM
ESP

	x	y	z
x	4.016	-0.031	-0.104
y	-0.031	3.295	-0.104
z	-0.104	-0.104	3.184

<r²>	33.646
(<r²>)^1/2	5.800

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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