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	hartrees
Energy at 0K	-168.650799
Energy at 298.15K	-168.655141
HF Energy	-168.650799
Nuclear repulsion energy	72.241218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3148	21.88
2	A	3243	3124	4.47
3	A	3142	3027	12.19
4	A	1578	1520	0.60
5	A	1373	1323	26.50
6	A	1226	1181	27.37
7	A	1184	1141	4.78
8	A	1166	1123	9.65
9	A	1055	1016	12.63
10	A	961	925	16.76
11	A	792	763	12.29
12	A	780	751	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.717	-0.344	0.019
N2	-0.751	-0.482	-0.159
O3	-0.044	0.905	0.015
H4	1.168	-0.621	0.968
H5	1.297	-0.557	-0.872
H6	-1.159	-0.620	0.789

	C1	N2	O3	H4	H5	H6
C1		1.4854	1.4631	1.0867	1.0833	2.0467
N2	1.4854		1.5660	2.2301	2.1691	1.0417
O3	1.4631	1.5660		2.1695	2.1728	2.0412
H4	1.0867	2.2301	2.1695		1.8453	2.3337
H5	1.0833	2.1691	2.1728	1.8453		2.9648
H6	2.0467	1.0417	2.0412	2.3337	2.9648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.231	C1	N2	H6	106.857
C1	O3	N2	58.614	N2	C1	O3	64.155
N2	C1	H4	119.425	N2	C1	H5	114.315
O3	C1	H4	115.823	O3	C1	H5	116.347
O3	N2	H6	101.121	H4	C1	H5	116.503

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

using model chemistry: HSEh1PBE/3-21G

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	-0.055
2	N	-0.386
3	O	-0.352
4	H	0.227
5	H	0.254
6	H	0.312

	x	y	z	Total
	1.359	-1.836	1.741	2.872
CHELPG
AIM
ESP

	x	y	z
x	3.402	-0.056	-0.194
y	-0.056	2.504	-0.101
z	-0.194	-0.101	2.313

<r²>	34.798
(<r²>)^1/2	5.899

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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