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	hartrees
Energy at 0K	-168.977585
Energy at 298.15K	-168.981969
HF Energy	-168.977585
Nuclear repulsion energy	75.277394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3256	2.09
2	A	3078	3048	18.75
3	A	2986	2957	28.16
4	A	1468	1454	1.62
5	A	1328	1315	22.12
6	A	1272	1260	37.66
7	A	1213	1201	14.67
8	A	1148	1136	2.81
9	A	1049	1039	9.92
10	A	940	931	24.01
11	A	915	906	18.37
12	A	797	790	7.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.295	0.017
N2	-0.704	-0.471	-0.165
O3	-0.082	0.847	0.024
H4	1.161	-0.572	0.975
H5	1.317	-0.463	-0.876
H6	-1.103	-0.681	0.766

	C1	N2	O3	H4	H5	H6
C1		1.4283	1.3852	1.0986	1.0969	1.9920
N2	1.4283		1.4697	2.1882	2.1428	1.0345
O3	1.3852	1.4697		2.1131	2.1175	1.9823
H4	1.0986	2.1882	2.1131		1.8607	2.2761
H5	1.0969	2.1428	2.1175	1.8607		2.9328
H6	1.9920	1.0345	1.9823	2.2761	2.9328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.089	C1	N2	H6	106.872
C1	O3	N2	59.951	N2	C1	O3	62.960
N2	C1	H4	119.418	N2	C1	H5	115.487
O3	C1	H4	116.105	O3	C1	H5	116.618
O3	N2	H6	103.295	H4	C1	H5	115.881

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

using model chemistry: SVWN/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	-0.011
2	N	-0.131
3	O	-0.201
4	H	0.087
5	H	0.100
6	H	0.156

	x	y	z	Total
	1.172	-1.480	1.433	2.371
CHELPG
AIM
ESP

	x	y	z
x	3.961	-0.012	-0.100
y	-0.012	3.219	-0.120
z	-0.100	-0.120	3.172

<r²>	33.115
(<r²>)^1/2	5.755

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

using model chemistry: SVWN/cc-pVTZ

States and conformations

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