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	hartrees
Energy at 0K	-168.781117
Energy at 298.15K	-168.785457
HF Energy	-168.781117
Nuclear repulsion energy	72.251423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3113	18.67
2	A	3252	3088	6.79
3	A	3148	2990	12.23
4	A	1581	1502	0.60
5	A	1375	1305	26.55
6	A	1229	1167	28.11
7	A	1187	1127	4.70
8	A	1167	1109	9.52
9	A	1057	1004	12.59
10	A	964	915	16.83
11	A	790	750	12.63
12	A	782	742	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.719	-0.342	0.019
N2	-0.749	-0.484	-0.159
O3	-0.048	0.905	0.015
H4	1.170	-0.616	0.968
H5	1.298	-0.552	-0.871
H6	-1.156	-0.625	0.788

	C1	N2	O3	H4	H5	H6
C1		1.4854	1.4640	1.0855	1.0821	2.0465
N2	1.4854		1.5654	2.2291	2.1684	1.0406
O3	1.4640	1.5654		2.1686	2.1721	2.0408
H4	1.0855	2.2291	2.1686		1.8440	2.3333
H5	1.0821	2.1684	2.1721	1.8440		2.9635
H6	2.0465	1.0406	2.0408	2.3333	2.9635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.279	C1	N2	H6	106.902
C1	O3	N2	58.610	N2	C1	O3	64.110
N2	C1	H4	119.421	N2	C1	H5	114.337
O3	C1	H4	115.762	O3	C1	H5	116.302
O3	N2	H6	101.172	H4	C1	H5	116.572

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

using model chemistry: mPW1PW91/3-21G*

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	-0.056
2	N	-0.388
3	O	-0.355
4	H	0.229
5	H	0.256
6	H	0.314

	x	y	z	Total
	1.382	-1.849	1.747	2.895
CHELPG
AIM
ESP

	x	y	z
x	3.399	-0.051	-0.189
y	-0.051	2.506	-0.101
z	-0.189	-0.101	2.301

<r²>	34.771
(<r²>)^1/2	5.897

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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