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	hartrees
Energy at 0K	-169.853688
Energy at 298.15K	-169.858084
HF Energy	-169.853688
Nuclear repulsion energy	74.805003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3401	3290	1.92
2	A	3158	3055	20.59
3	A	3069	2970	33.54
4	A	1540	1490	1.33
5	A	1359	1315	24.35
6	A	1271	1230	42.31
7	A	1255	1215	7.58
8	A	1223	1183	1.90
9	A	1093	1057	8.40
10	A	975	943	16.36
11	A	894	865	33.61
12	A	763	738	6.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.685	-0.337	0.017
N2	-0.735	-0.444	-0.161
O3	-0.029	0.863	0.020
H4	1.130	-0.627	0.966
H5	1.285	-0.537	-0.865
H6	-1.152	-0.610	0.758

	C1	N2	O3	H4	H5	H6
C1		1.4350	1.3962	1.0872	1.0855	1.9994
N2	1.4350		1.4957	2.1862	2.1410	1.0222
O3	1.3962	1.4957		2.1112	2.1144	1.9934
H4	1.0872	2.1862	2.1112		1.8398	2.2912
H5	1.0855	2.1410	2.1144	1.8398		2.9285
H6	1.9994	1.0222	1.9934	2.2912	2.9285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.855	C1	N2	H6	107.730
C1	O3	N2	59.382	N2	C1	O3	63.763
N2	C1	H4	119.537	N2	C1	H5	115.598
O3	C1	H4	115.897	O3	C1	H5	116.299
O3	N2	H6	103.071	H4	C1	H5	115.729

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

using model chemistry: B3LYPultrafine/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	-0.091
2	N	-0.229
3	O	-0.444
4	H	0.309
5	H	0.333
6	H	0.121

	x	y	z	Total
	1.173	-1.653	1.418	2.474
CHELPG
AIM
ESP

	x	y	z
x	4.281	0.048	-0.027
y	0.048	3.811	-0.043
z	-0.027	-0.043	3.499

<r²>	33.502
(<r²>)^1/2	5.788

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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