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	hartrees
Energy at 0K	-169.852850
Energy at 298.15K	-169.857243
HF Energy	-169.852850
Nuclear repulsion energy	74.631755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3368	3245	3.73
2	A	3164	3049	27.81
3	A	3068	2957	34.12
4	A	1553	1497	2.29
5	A	1349	1300	18.39
6	A	1265	1219	39.37
7	A	1249	1203	7.47
8	A	1211	1167	2.05
9	A	1085	1046	11.07
10	A	967	932	18.61
11	A	900	867	31.42
12	A	772	744	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.690	-0.332	0.017
N2	-0.733	-0.451	-0.161
O3	-0.038	0.864	0.020
H4	1.138	-0.617	0.969
H5	1.290	-0.527	-0.868
H6	-1.140	-0.619	0.766

	C1	N2	O3	H4	H5	H6
C1		1.4392	1.4003	1.0895	1.0871	1.9980
N2	1.4392		1.4985	2.1916	2.1444	1.0265
O3	1.4003	1.4985		2.1156	2.1184	1.9924
H4	1.0895	2.1916	2.1156		1.8454	2.2863
H5	1.0871	2.1444	2.1184	1.8454		2.9299
H6	1.9980	1.0265	1.9924	2.2863	2.9299

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.893	C1	N2	H6	107.062
C1	O3	N2	59.421	N2	C1	O3	63.686
N2	C1	H4	119.515	N2	C1	H5	115.469
O3	C1	H4	115.798	O3	C1	H5	116.223
O3	N2	H6	102.585	H4	C1	H5	115.961

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

using model chemistry: TPSSh/TZVP

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	-0.074
2	N	-0.154
3	O	-0.223
4	H	0.112
5	H	0.126
6	H	0.213

	x	y	z	Total
	1.231	-1.721	1.536	2.615
CHELPG
AIM
ESP

	x	y	z
x	3.887	-0.037	-0.108
y	-0.037	3.168	-0.104
z	-0.108	-0.104	2.987

<r²>	33.470
(<r²>)^1/2	5.785

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

using model chemistry: TPSSh/TZVP

States and conformations

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