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	hartrees
Energy at 0K	-167.953637
Energy at 298.15K	-167.957925
HF Energy	-167.953637
Nuclear repulsion energy	72.053235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3075	29.63
2	A	3073	3018	7.32
3	A	3022	2968	12.17
4	A	1524	1497	0.46
5	A	1330	1306	24.89
6	A	1175	1154	20.99
7	A	1146	1126	10.91
8	A	1130	1110	7.58
9	A	1011	993	15.41
10	A	907	890	13.76
11	A	780	766	8.67
12	A	753	739	4.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.713	-0.349	0.018
N2	-0.762	-0.471	-0.163
O3	-0.031	0.904	0.016
H4	1.166	-0.646	0.974
H5	1.296	-0.582	-0.880
H6	-1.161	-0.612	0.808

	C1	N2	O3	H4	H5	H6
C1		1.4913	1.4573	1.0988	1.0952	2.0511
N2	1.4913		1.5677	2.2449	2.1815	1.0590
O3	1.4573	1.5677		2.1804	2.1839	2.0502
H4	1.0988	2.2449	2.1804		1.8597	2.3334
H5	1.0952	2.1815	2.1839	1.8597		2.9807
H6	2.0511	1.0590	2.0502	2.3334	2.9807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.835	C1	N2	H6	105.830
C1	O3	N2	58.940	N2	C1	O3	64.225
N2	C1	H4	119.395	N2	C1	H5	114.130
O3	C1	H4	116.384	O3	C1	H5	116.943
O3	N2	H6	100.833	H4	C1	H5	115.907

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

using model chemistry: LSDA/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	-0.099
2	N	-0.361
3	O	-0.315
4	H	0.222
5	H	0.249
6	H	0.304

	x	y	z	Total
	1.202	-1.713	1.705	2.699
CHELPG
AIM
ESP

	x	y	z
x	3.446	-0.110	-0.224
y	-0.110	2.484	-0.121
z	-0.224	-0.121	2.467

<r²>	34.944
(<r²>)^1/2	5.911

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

using model chemistry: LSDA/3-21G*

States and conformations

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