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	hartrees
Energy at 0K	-169.736482
Energy at 298.15K	-169.740909
HF Energy	-169.736482
Nuclear repulsion energy	75.184570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3261	0.96
2	A	3188	3037	28.98
3	A	3089	2942	28.84
4	A	1534	1462	4.05
5	A	1377	1312	21.37
6	A	1327	1265	35.65
7	A	1266	1206	13.44
8	A	1205	1148	0.70
9	A	1088	1036	9.60
10	A	972	926	15.84
11	A	936	892	31.28
12	A	830	791	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.708	-0.287	0.016
N2	-0.700	-0.481	-0.163
O3	-0.095	0.847	0.023
H4	1.180	-0.555	0.971
H5	1.326	-0.446	-0.875
H6	-1.094	-0.690	0.765

	C1	N2	O3	H4	H5	H6
C1		1.4319	1.3891	1.0980	1.0960	1.9920
N2	1.4319		1.4704	2.1961	2.1469	1.0297
O3	1.3891	1.4704		2.1186	2.1206	1.9774
H4	1.0980	2.1961	2.1186		1.8544	2.2867
H5	1.0960	2.1469	2.1206	1.8544		2.9327
H6	1.9920	1.0297	1.9774	2.2867	2.9327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.173	C1	N2	H6	106.904
C1	O3	N2	60.019	N2	C1	O3	62.808
N2	C1	H4	119.891	N2	C1	H5	115.629
O3	C1	H4	116.334	O3	C1	H5	116.654
O3	N2	H6	103.126	H4	C1	H5	115.386

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

using model chemistry: wB97X-D/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	0.153
2	N	-0.133
3	O	-0.259
4	H	0.050
5	H	0.061
6	H	0.128

	x	y	z	Total
	1.233	-1.569	1.444	2.463
CHELPG
AIM
ESP

	x	y	z
x	3.512	-0.001	-0.138
y	-0.001	2.686	-0.122
z	-0.138	-0.122	2.621

<r²>	32.913
(<r²>)^1/2	5.737

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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