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	hartrees
Energy at 0K	-169.729584
Energy at 298.15K	-169.733991
HF Energy	-169.729584
Nuclear repulsion energy	74.940128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3287	1.86
2	A	3193	3065	22.77
3	A	3094	2970	30.08
4	A	1548	1486	3.18
5	A	1357	1303	19.85
6	A	1299	1247	36.02
7	A	1262	1212	14.14
8	A	1214	1165	1.12
9	A	1091	1047	10.84
10	A	973	935	19.72
11	A	927	890	34.87
12	A	795	763	7.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.306	0.017
N2	-0.711	-0.471	-0.162
O3	-0.074	0.855	0.021
H4	1.164	-0.574	0.970
H5	1.312	-0.476	-0.870
H6	-1.119	-0.663	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4339	1.3967	1.0920	1.0898	1.9989
N2	1.4339		1.4827	2.1921	2.1436	1.0261
O3	1.3967	1.4827		2.1150	2.1181	1.9858
H4	1.0920	2.1921	2.1150		1.8482	2.2939
H5	1.0898	2.1436	2.1181	1.8482		2.9329
H6	1.9989	1.0261	1.9858	2.2939	2.9329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.194	C1	N2	H6	107.538
C1	O3	N2	59.643	N2	C1	O3	63.163
N2	C1	H4	119.809	N2	C1	H5	115.624
O3	C1	H4	115.849	O3	C1	H5	116.284
O3	N2	H6	103.145	H4	C1	H5	115.803

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

using model chemistry: B3PW91/6-31+G**

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	-0.052
2	N	-0.316
3	O	-0.252
4	H	0.153
5	H	0.164
6	H	0.303

	x	y	z	Total
	1.362	-1.716	1.589	2.706
CHELPG
AIM
ESP

	x	y	z
x	3.852	0.019	-0.052
y	0.019	3.229	-0.080
z	-0.052	-0.080	3.057

<r²>	33.373
(<r²>)^1/2	5.777

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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