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	hartrees
Energy at 0K	-169.655505
Energy at 298.15K	-169.659878
HF Energy	-169.480553
Nuclear repulsion energy	74.226049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3419	3419	1.91
2	A	3215	3215	18.30
3	A	3110	3110	31.13
4	A	1531	1531	1.06
5	A	1350	1350	23.10
6	A	1262	1262	36.38
7	A	1241	1241	9.58
8	A	1210	1210	3.28
9	A	1080	1080	9.03
10	A	971	971	16.58
11	A	888	888	32.33
12	A	725	725	5.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.682	-0.353	0.018
N2	-0.746	-0.439	-0.161
O3	-0.013	0.873	0.019
H4	1.124	-0.645	0.975
H5	1.276	-0.562	-0.875
H6	-1.157	-0.587	0.769

	C1	N2	O3	H4	H5	H6
C1		1.4417	1.4088	1.0941	1.0923	2.0003
N2	1.4417		1.5140	2.1976	2.1481	1.0273
O3	1.4088	1.5140		2.1238	2.1258	2.0012
H4	1.0941	2.1976	2.1238		1.8576	2.2910
H5	1.0923	2.1481	2.1258	1.8576		2.9364
H6	2.0003	1.0273	2.0012	2.2910	2.9364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.870	C1	N2	H6	107.025
C1	O3	N2	58.980	N2	C1	O3	64.150
N2	C1	H4	119.503	N2	C1	H5	115.230
O3	C1	H4	115.523	O3	C1	H5	115.826
O3	N2	H6	102.197	H4	C1	H5	116.336

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	1.234
2	N	-0.106
3	O	-0.552
4	H	-0.298
5	H	-0.299
6	H	0.021

	x	y	z	Total
	1.177	-1.709	1.438	2.525
CHELPG
AIM
ESP

	x	y	z
x	4.265	0.029	-0.029
y	0.029	3.815	-0.040
z	-0.029	-0.040	3.465

<r²>	33.914
(<r²>)^1/2	5.824

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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