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	hartrees
Energy at 0K	-169.631438
Energy at 298.15K	-169.635872
HF Energy	-169.631438
Nuclear repulsion energy	75.421634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3294	4.31
2	A	3196	3064	34.23
3	A	3098	2969	36.70
4	A	1560	1495	2.98
5	A	1403	1345	24.71
6	A	1327	1272	37.42
7	A	1288	1235	13.70
8	A	1210	1160	1.46
9	A	1110	1064	11.02
10	A	988	947	18.70
11	A	948	909	34.27
12	A	828	794	6.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.297	0.016
N2	-0.704	-0.470	-0.162
O3	-0.081	0.847	0.023
H4	1.161	-0.565	0.968
H5	1.313	-0.460	-0.869
H6	-1.107	-0.677	0.755

	C1	N2	O3	H4	H5	H6
C1		1.4270	1.3863	1.0905	1.0882	1.9897
N2	1.4270		1.4680	2.1825	2.1370	1.0226
O3	1.3863	1.4680		2.1050	2.1091	1.9768
H4	1.0905	2.1825	2.1050		1.8466	2.2803
H5	1.0882	2.1370	2.1091	1.8466		2.9220
H6	1.9897	1.0226	1.9768	2.2803	2.9220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.201	C1	N2	H6	107.488
C1	O3	N2	59.913	N2	C1	O3	62.886
N2	C1	H4	119.610	N2	C1	H5	115.687
O3	C1	H4	115.887	O3	C1	H5	116.418
O3	N2	H6	103.624	H4	C1	H5	115.899

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

using model chemistry: PBE1PBE/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	-0.171
2	N	-0.364
3	O	-0.241
4	H	0.217
5	H	0.231
6	H	0.329

	x	y	z	Total
	1.262	-1.624	1.557	2.579
CHELPG
AIM
ESP

	x	y	z
x	3.564	-0.024	-0.124
y	-0.024	2.747	-0.125
z	-0.124	-0.125	2.672

<r²>	32.919
(<r²>)^1/2	5.737

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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