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	hartrees
Energy at 0K	-169.849095
Energy at 298.15K	-169.853492
HF Energy	-169.849095
Nuclear repulsion energy	74.821552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3396	3283	1.66
2	A	3155	3050	27.13
3	A	3066	2963	35.98
4	A	1542	1490	1.82
5	A	1364	1319	26.32
6	A	1273	1230	40.63
7	A	1257	1215	7.91
8	A	1217	1177	1.98
9	A	1092	1055	9.26
10	A	972	940	16.14
11	A	896	867	30.85
12	A	767	741	5.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.686	-0.334	0.017
N2	-0.733	-0.446	-0.161
O3	-0.032	0.862	0.020
H4	1.132	-0.625	0.965
H5	1.286	-0.535	-0.865
H6	-1.144	-0.615	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4349	1.3955	1.0875	1.0858	1.9952
N2	1.4349		1.4954	2.1862	2.1406	1.0225
O3	1.3955	1.4954		2.1120	2.1153	1.9914
H4	1.0875	2.1862	2.1120		1.8394	2.2853
H5	1.0858	2.1406	2.1153	1.8394		2.9247
H6	1.9952	1.0225	1.9914	2.2853	2.9247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.834	C1	N2	H6	107.372
C1	O3	N2	59.398	N2	C1	O3	63.768
N2	C1	H4	119.523	N2	C1	H5	115.551
O3	C1	H4	116.000	O3	C1	H5	116.417
O3	N2	H6	102.926	H4	C1	H5	115.639

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	0.066
2	N	-0.137
3	O	-0.250
4	H	0.078
5	H	0.090
6	H	0.153

	x	y	z	Total
	1.147	-1.642	1.429	2.461
CHELPG
AIM
ESP

	x	y	z
x	3.891	-0.004	-0.092
y	-0.004	3.229	-0.082
z	-0.092	-0.082	3.028

<r²>	33.329
(<r²>)^1/2	5.773

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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