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	hartrees
Energy at 0K	-169.631845
Energy at 298.15K	-169.636224
HF Energy	-169.464108
Nuclear repulsion energy	74.415012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3451	3286	1.57
2	A	3235	3081	21.33
3	A	3132	2983	28.54
4	A	1569	1494	3.07
5	A	1353	1289	18.57
6	A	1275	1214	36.56
7	A	1255	1195	9.95
8	A	1230	1172	2.62
9	A	1095	1043	11.69
10	A	979	932	19.94
11	A	899	856	35.40
12	A	735	700	5.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.681	-0.350	0.018
N2	-0.743	-0.440	-0.160
O3	-0.016	0.871	0.018
H4	1.124	-0.639	0.969
H5	1.275	-0.559	-0.866
H6	-1.160	-0.587	0.764

	C1	N2	O3	H4	H5	H6
C1		1.4385	1.4061	1.0879	1.0856	2.0012
N2	1.4385		1.5103	2.1912	2.1421	1.0244
O3	1.4061	1.5103		2.1172	2.1203	1.9982
H4	1.0879	2.1912	2.1172		1.8429	2.2944
H5	1.0856	2.1421	2.1203	1.8429		2.9312
H6	2.0012	1.0244	1.9982	2.2944	2.9312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.897	C1	N2	H6	107.501
C1	O3	N2	58.980	N2	C1	O3	64.123
N2	C1	H4	119.647	N2	C1	H5	115.419
O3	C1	H4	115.592	O3	C1	H5	116.038
O3	N2	H6	102.369	H4	C1	H5	115.966

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

using model chemistry: B2PLYP/6-31+G**

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	0.027
2	N	-0.318
3	O	-0.290
4	H	0.137
5	H	0.149
6	H	0.295

	x	y	z	Total
	1.294	-1.867	1.609	2.783
CHELPG
AIM
ESP

	x	y	z
x	3.867	0.009	-0.044
y	0.009	3.327	-0.057
z	-0.044	-0.057	3.056

<r²>	33.816
(<r²>)^1/2	5.815

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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