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	hartrees
Energy at 0K	-169.750397
Energy at 298.15K	-169.754759
HF Energy	-169.750397
Nuclear repulsion energy	74.492586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3259	4.82
2	A	3090	3050	29.11
3	A	3001	2962	41.87
4	A	1505	1486	1.69
5	A	1340	1323	21.69
6	A	1236	1220	40.22
7	A	1228	1212	4.92
8	A	1187	1171	2.27
9	A	1068	1054	8.85
10	A	951	939	15.20
11	A	885	874	29.52
12	A	737	728	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.687	-0.339	0.017
N2	-0.741	-0.443	-0.162
O3	-0.026	0.866	0.021
H4	1.133	-0.633	0.970
H5	1.287	-0.545	-0.871
H6	-1.146	-0.612	0.769

	C1	N2	O3	H4	H5	H6
C1		1.4422	1.4002	1.0932	1.0913	1.9997
N2	1.4422		1.5022	2.1977	2.1505	1.0295
O3	1.4002	1.5022		2.1196	2.1234	1.9993
H4	1.0932	2.1977	2.1196		1.8502	2.2882
H5	1.0913	2.1505	2.1234	1.8502		2.9351
H6	1.9997	1.0295	1.9993	2.2882	2.9351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.808	C1	N2	H6	107.062
C1	O3	N2	59.467	N2	C1	O3	63.725
N2	C1	H4	119.624	N2	C1	H5	115.527
O3	C1	H4	115.905	O3	C1	H5	116.401
O3	N2	H6	102.982	H4	C1	H5	115.672

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.484
2	N	-0.398
3	O	-0.500
4	H	0.122
5	H	0.116
6	H	0.176

	x	y	z	Total
	1.144	-1.600	1.380	2.403
CHELPG
AIM
ESP

	x	y	z
x	4.280	0.027	-0.027
y	0.027	3.760	-0.054
z	-0.027	-0.054	3.508

<r²>	33.627
(<r²>)^1/2	5.799

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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