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	hartrees
Energy at 0K	-169.591573
Energy at 298.15K	-169.596006
HF Energy	-169.591573
Nuclear repulsion energy	75.243472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3421	3261	3.23
2	A	3214	3063	30.14
3	A	3118	2972	29.10
4	A	1575	1501	4.17
5	A	1400	1335	24.68
6	A	1331	1268	32.94
7	A	1287	1227	13.52
8	A	1215	1158	1.06
9	A	1106	1054	11.46
10	A	985	939	18.36
11	A	954	910	27.17
12	A	829	791	7.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.705	-0.293	0.016
N2	-0.703	-0.476	-0.162
O3	-0.087	0.849	0.022
H4	1.170	-0.562	0.967
H5	1.319	-0.457	-0.869
H6	-1.101	-0.679	0.761

	C1	N2	O3	H4	H5	H6
C1		1.4303	1.3891	1.0924	1.0900	1.9910
N2	1.4303		1.4723	2.1888	2.1414	1.0262
O3	1.3891	1.4723		2.1127	2.1153	1.9768
H4	1.0924	2.1888	2.1127		1.8453	2.2836
H5	1.0900	2.1414	2.1153	1.8453		2.9263
H6	1.9910	1.0262	1.9768	2.2836	2.9263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.164	C1	N2	H6	107.143
C1	O3	N2	59.897	N2	C1	O3	62.939
N2	C1	H4	119.778	N2	C1	H5	115.691
O3	C1	H4	116.211	O3	C1	H5	116.616
O3	N2	H6	103.139	H4	C1	H5	115.463

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

using model chemistry: PBE1PBE/6-31G**

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	-0.004
2	N	-0.347
3	O	-0.362
4	H	0.177
5	H	0.192
6	H	0.344

	x	y	z	Total
	1.272	-1.593	1.540	2.555
CHELPG
AIM
ESP

	x	y	z
x	3.491	-0.022	-0.153
y	-0.022	2.625	-0.132
z	-0.153	-0.132	2.646

<r²>	32.950
(<r²>)^1/2	5.740

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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