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	hartrees
Energy at 0K	-169.645762
Energy at 298.15K	-169.650193
HF Energy	-169.645762
Nuclear repulsion energy	75.396405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3296	4.38
2	A	3195	3066	35.02
3	A	3096	2971	37.63
4	A	1560	1497	2.90
5	A	1402	1346	24.78
6	A	1324	1270	38.10
7	A	1288	1236	13.14
8	A	1211	1162	1.52
9	A	1109	1064	11.01
10	A	988	948	18.53
11	A	945	907	34.59
12	A	822	789	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.299	0.016
N2	-0.705	-0.469	-0.162
O3	-0.079	0.848	0.023
H4	1.159	-0.568	0.968
H5	1.312	-0.464	-0.869
H6	-1.109	-0.674	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4269	1.3868	1.0903	1.0879	1.9900
N2	1.4269		1.4695	2.1823	2.1367	1.0224
O3	1.3868	1.4695		2.1053	2.1093	1.9778
H4	1.0903	2.1823	2.1053		1.8459	2.2809
H5	1.0879	2.1367	2.1093	1.8459		2.9220
H6	1.9900	1.0224	1.9778	2.2809	2.9220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.192	C1	N2	H6	107.529
C1	O3	N2	59.857	N2	C1	O3	62.951
N2	C1	H4	119.620	N2	C1	H5	115.690
O3	C1	H4	115.888	O3	C1	H5	116.414
O3	N2	H6	103.611	H4	C1	H5	115.868

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.172
2	N	-0.362
3	O	-0.241
4	H	0.217
5	H	0.230
6	H	0.328

	x	y	z	Total
	1.258	-1.631	1.557	2.582
CHELPG
AIM
ESP

	x	y	z
x	3.567	-0.025	-0.124
y	-0.025	2.753	-0.124
z	-0.124	-0.124	2.673

<r²>	32.936
(<r²>)^1/2	5.739

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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