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	hartrees
Energy at 0K	-168.910040
Energy at 298.15K	-168.914413
HF Energy	-168.910040
Nuclear repulsion energy	75.015605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3202	4.57
2	A	3076	3042	26.05
3	A	2979	2947	26.77
4	A	1456	1440	3.46
5	A	1325	1311	17.00
6	A	1279	1265	33.80
7	A	1203	1190	13.17
8	A	1125	1113	1.85
9	A	1034	1023	10.33
10	A	937	927	26.02
11	A	903	893	12.05
12	A	800	792	7.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.711	-0.278	0.016
N2	-0.697	-0.485	-0.166
O3	-0.104	0.846	0.024
H4	1.190	-0.552	0.979
H5	1.337	-0.439	-0.885
H6	-1.081	-0.708	0.779

	C1	N2	O3	H4	H5	H6
C1		1.4348	1.3882	1.1100	1.1081	1.9942
N2	1.4348		1.4694	2.2082	2.1572	1.0439
O3	1.3882	1.4694		2.1301	2.1331	1.9838
H4	1.1100	2.2082	2.1301		1.8731	2.2847
H5	1.1081	2.1572	2.1331	1.8731		2.9466
H6	1.9942	1.0439	1.9838	2.2847	2.9466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.095	C1	N2	H6	106.062
C1	O3	N2	60.195	N2	C1	O3	62.710
N2	C1	H4	119.856	N2	C1	H5	115.466
O3	C1	H4	116.563	O3	C1	H5	116.969
O3	N2	H6	102.932	H4	C1	H5	115.232

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

using model chemistry: LSDA/cc-pVDZ

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	0.034
2	N	-0.126
3	O	-0.205
4	H	0.071
5	H	0.084
6	H	0.143

	x	y	z	Total
	1.107	-1.418	1.417	2.290
CHELPG
AIM
ESP

	x	y	z
x	3.620	-0.034	-0.166
y	-0.034	2.701	-0.162
z	-0.166	-0.162	2.803

<r²>	33.114
(<r²>)^1/2	5.755

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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