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	hartrees
Energy at 0K	-169.524027
Energy at 298.15K	-169.528287
HF Energy	-169.524027
Nuclear repulsion energy	71.750912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3148	31.69
2	A	3155	3111	12.55
3	A	3049	3007	20.07
4	A	1525	1504	0.49
5	A	1327	1308	18.23
6	A	1189	1173	19.68
7	A	1159	1143	2.36
8	A	1131	1115	15.57
9	A	1018	1004	15.25
10	A	927	914	20.43
11	A	795	784	16.79
12	A	658	649	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	-0.459	0.020
N2	-0.825	-0.364	-0.159
O3	0.120	0.912	0.013
H4	1.056	-0.800	0.976
H5	1.189	-0.770	-0.873
H6	-1.271	-0.426	0.788

	C1	N2	O3	H4	H5	H6
C1		1.4788	1.4658	1.0974	1.0935	2.0594
N2	1.4788		1.5971	2.2403	2.1748	1.0484
O3	1.4658	1.5971		2.1758	2.1805	2.0800
H4	1.0974	2.2403	2.1758		1.8543	2.3646
H5	1.0935	2.1748	2.1805	1.8543		2.9876
H6	2.0594	1.0484	2.0800	2.3646	2.9876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.762	C1	N2	H6	107.945
C1	O3	N2	57.545	N2	C1	O3	65.693
N2	C1	H4	120.103	N2	C1	H5	114.619
O3	C1	H4	115.425	O3	C1	H5	116.098
O3	N2	H6	101.653	H4	C1	H5	115.642

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

using model chemistry: PBEPBE/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	0.027
2	N	-0.345
3	O	-0.360
4	H	0.173
5	H	0.195
6	H	0.309

	x	y	z	Total
	0.969	-2.108	1.757	2.911
CHELPG
AIM
ESP

	x	y	z
x	3.674	-0.155	-0.177
y	-0.155	2.953	-0.057
z	-0.177	-0.057	2.615

<r²>	35.342
(<r²>)^1/2	5.945

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

using model chemistry: PBEPBE/6-31G

States and conformations

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