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	hartrees
Energy at 0K	-169.665927
Energy at 298.15K	-169.670285
HF Energy	-169.665927
Nuclear repulsion energy	74.297187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3277	3241	5.04
2	A	3079	3044	22.03
3	A	2991	2958	34.74
4	A	1481	1465	1.19
5	A	1324	1309	21.38
6	A	1233	1219	34.55
7	A	1212	1198	9.56
8	A	1164	1151	2.28
9	A	1051	1039	8.62
10	A	938	928	15.50
11	A	883	873	27.64
12	A	748	739	6.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.332	0.017
N2	-0.735	-0.453	-0.163
O3	-0.040	0.868	0.021
H4	1.145	-0.619	0.974
H5	1.297	-0.528	-0.876
H6	-1.137	-0.630	0.774

	C1	N2	O3	H4	H5	H6
C1		1.4452	1.4057	1.0970	1.0951	2.0029
N2	1.4452		1.5042	2.2036	2.1550	1.0339
O3	1.4057	1.5042		2.1268	2.1305	2.0033
H4	1.0970	2.2036	2.1268		1.8584	2.2906
H5	1.0951	2.1550	2.1305	1.8584		2.9417
H6	2.0029	1.0339	2.0033	2.2906	2.9417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.886	C1	N2	H6	106.604
C1	O3	N2	59.441	N2	C1	O3	63.673
N2	C1	H4	119.559	N2	C1	H5	115.369
O3	C1	H4	115.837	O3	C1	H5	116.292
O3	N2	H6	102.656	H4	C1	H5	115.940

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

using model chemistry: PBEPBEultrafine/aug-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	-0.100
2	N	-0.206
3	O	-0.386
4	H	0.279
5	H	0.299
6	H	0.114

	x	y	z	Total
	1.131	-1.528	1.368	2.342
CHELPG
AIM
ESP

	x	y	z
x	4.451	0.025	-0.032
y	0.025	3.946	-0.066
z	-0.032	-0.066	3.718

<r²>	33.841
(<r²>)^1/2	5.817

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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