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	hartrees
Energy at 0K	-169.782836
Energy at 298.15K	-169.787265
HF Energy	-169.782836
Nuclear repulsion energy	75.367204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3439	3290	1.39
2	A	3189	3051	29.75
3	A	3094	2960	32.78
4	A	1552	1485	2.36
5	A	1378	1318	22.05
6	A	1319	1262	38.34
7	A	1271	1216	14.30
8	A	1214	1162	1.36
9	A	1100	1052	9.97
10	A	981	938	18.98
11	A	940	899	33.20
12	A	819	783	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.299	0.016
N2	-0.706	-0.470	-0.162
O3	-0.079	0.848	0.022
H4	1.160	-0.570	0.966
H5	1.311	-0.466	-0.867
H6	-1.105	-0.670	0.758

	C1	N2	O3	H4	H5	H6
C1		1.4281	1.3868	1.0892	1.0870	1.9868
N2	1.4281		1.4715	2.1826	2.1368	1.0222
O3	1.3868	1.4715		2.1065	2.1098	1.9747
H4	1.0892	2.1826	2.1065		1.8423	2.2765
H5	1.0870	2.1368	2.1098	1.8423		2.9187
H6	1.9868	1.0222	1.9747	2.2765	2.9187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.120	C1	N2	H6	107.188
C1	O3	N2	59.867	N2	C1	O3	63.013
N2	C1	H4	119.620	N2	C1	H5	115.670
O3	C1	H4	116.078	O3	C1	H5	116.528
O3	N2	H6	103.246	H4	C1	H5	115.680

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

using model chemistry: mPW1PW91/6-311G**

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	0.033
2	N	-0.243
3	O	-0.265
4	H	0.123
5	H	0.134
6	H	0.218

	x	y	z	Total
	1.266	-1.634	1.511	2.561
CHELPG
AIM
ESP

	x	y	z
x	3.600	-0.016	-0.120
y	-0.016	2.819	-0.117
z	-0.120	-0.117	2.704

<r²>	32.899
(<r²>)^1/2	5.736

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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