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	hartrees
Energy at 0K	-169.822243
Energy at 298.15K	-169.826637
HF Energy	-169.822243
Nuclear repulsion energy	74.769049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3394	3279	5.62
2	A	3163	3056	37.93
3	A	3068	2965	40.29
4	A	1556	1504	2.53
5	A	1387	1341	24.92
6	A	1283	1240	43.45
7	A	1270	1228	5.32
8	A	1209	1168	1.91
9	A	1098	1061	11.47
10	A	979	946	17.29
11	A	901	871	33.08
12	A	767	741	5.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.688	-0.333	0.017
N2	-0.733	-0.447	-0.161
O3	-0.034	0.862	0.020
H4	1.137	-0.621	0.968
H5	1.289	-0.532	-0.868
H6	-1.147	-0.618	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4363	1.3961	1.0904	1.0880	1.9997
N2	1.4363		1.4948	2.1911	2.1434	1.0243
O3	1.3961	1.4948		2.1139	2.1172	1.9941
H4	1.0904	2.1911	2.1139		1.8442	2.2930
H5	1.0880	2.1434	2.1172	1.8442		2.9307
H6	1.9997	1.0243	1.9941	2.2930	2.9307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.850	C1	N2	H6	107.537
C1	O3	N2	59.464	N2	C1	O3	63.686
N2	C1	H4	119.641	N2	C1	H5	115.539
O3	C1	H4	115.910	O3	C1	H5	116.372
O3	N2	H6	103.082	H4	C1	H5	115.680

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.142
2	N	-0.346
3	O	-0.252
4	H	0.204
5	H	0.218
6	H	0.318

	x	y	z	Total
	1.186	-1.718	1.551	2.600
CHELPG
AIM
ESP

	x	y	z
x	3.615	-0.045	-0.136
y	-0.045	2.823	-0.110
z	-0.136	-0.110	2.701

<r²>	33.351
(<r²>)^1/2	5.775

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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