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	hartrees
Energy at 0K	-33.242024
Energy at 298.15K	-33.246396
HF Energy	-33.242024
Nuclear repulsion energy	41.934741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3377	3273	7.65
2	A	3162	3065	39.85
3	A	3060	2967	45.93
4	A	1545	1498	3.88
5	A	1361	1320	23.62
6	A	1264	1225	39.80
7	A	1251	1212	5.94
8	A	1200	1163	1.63
9	A	1079	1046	11.53
10	A	963	933	16.88
11	A	879	852	33.01
12	A	754	731	6.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.337	0.017
N2	-0.741	-0.454	-0.161
O3	-0.036	0.872	0.020
H4	1.148	-0.624	0.971
H5	1.299	-0.534	-0.872
H6	-1.146	-0.619	0.771

	C1	N2	O3	H4	H5	H6
C1		1.4522	1.4132	1.0949	1.0923	2.0102
N2	1.4522		1.5133	2.2095	2.1615	1.0300
O3	1.4132	1.5133		2.1323	2.1343	2.0056
H4	1.0949	2.2095	2.1323		1.8518	2.3036
H5	1.0923	2.1615	2.1343	1.8518		2.9472
H6	2.0102	1.0300	2.0056	2.3036	2.9472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.874	C1	N2	H6	106.929
C1	O3	N2	59.385	N2	C1	O3	63.741
N2	C1	H4	119.670	N2	C1	H5	115.588
O3	C1	H4	115.880	O3	C1	H5	116.241
O3	N2	H6	102.439	H4	C1	H5	115.701

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

using model chemistry: B3LYP/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	-0.144
2	N	-0.224
3	O	-0.267
4	H	0.158
5	H	0.170
6	H	0.306

	x	y	z	Total
	1.215	-1.759	1.561	2.647
CHELPG
AIM
ESP

	x	y	z
x	3.863	-0.036	-0.127
y	-0.036	3.091	-0.106
z	-0.127	-0.106	2.916

<r²>	29.529
(<r²>)^1/2	5.434

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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