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	hartrees
Energy at 0K	-169.794373
Energy at 298.15K	-169.798771
HF Energy	-169.794373
Nuclear repulsion energy	74.571019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3363	3224	6.24
2	A	3175	3044	35.48
3	A	3080	2953	34.56
4	A	1568	1503	4.53
5	A	1369	1313	22.66
6	A	1283	1230	34.86
7	A	1259	1207	9.05
8	A	1209	1159	1.21
9	A	1088	1043	11.41
10	A	969	929	17.76
11	A	921	883	25.32
12	A	783	751	5.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.322	0.017
N2	-0.728	-0.460	-0.162
O3	-0.050	0.864	0.020
H4	1.152	-0.607	0.967
H5	1.300	-0.515	-0.869
H6	-1.127	-0.635	0.772

	C1	N2	O3	H4	H5	H6
C1		1.4410	1.4008	1.0917	1.0894	1.9966
N2	1.4410		1.4981	2.1974	2.1481	1.0297
O3	1.4008	1.4981		2.1218	2.1244	1.9920
H4	1.0917	2.1974	2.1218		1.8441	2.2869
H5	1.0894	2.1481	2.1244	1.8441		2.9313
H6	1.9966	1.0297	1.9920	2.2869	2.9313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.887	C1	N2	H6	106.642
C1	O3	N2	59.502	N2	C1	O3	63.611
N2	C1	H4	119.724	N2	C1	H5	115.493
O3	C1	H4	116.148	O3	C1	H5	116.546
O3	N2	H6	102.418	H4	C1	H5	115.444

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

using model chemistry: TPSSh/6-31G**

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	0.117
2	N	-0.303
3	O	-0.372
4	H	0.130
5	H	0.146
6	H	0.283

	x	y	z	Total
	1.206	-1.644	1.504	2.534
CHELPG
AIM
ESP

	x	y	z
x	3.595	-0.043	-0.169
y	-0.043	2.743	-0.124
z	-0.169	-0.124	2.728

<r²>	33.310
(<r²>)^1/2	5.772

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

using model chemistry: TPSSh/6-31G**

States and conformations

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