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	hartrees
Energy at 0K	-169.714592
Energy at 298.15K	-169.719026
HF Energy	-169.714592
Nuclear repulsion energy	75.336524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3271	3.01
2	A	3219	3073	30.95
3	A	3123	2981	29.60
4	A	1576	1505	4.55
5	A	1396	1333	24.11
6	A	1332	1271	33.61
7	A	1286	1228	13.63
8	A	1218	1163	0.83
9	A	1106	1056	11.23
10	A	985	940	18.89
11	A	956	913	26.25
12	A	831	793	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.702	-0.295	0.017
N2	-0.704	-0.473	-0.162
O3	-0.083	0.848	0.022
H4	1.166	-0.565	0.965
H5	1.314	-0.462	-0.867
H6	-1.103	-0.672	0.760

	C1	N2	O3	H4	H5	H6
C1		1.4287	1.3872	1.0898	1.0875	1.9885
N2	1.4287		1.4716	2.1851	2.1378	1.0242
O3	1.3872	1.4716		2.1088	2.1114	1.9739
H4	1.0898	2.1851	2.1088		1.8412	2.2804
H5	1.0875	2.1378	2.1114	1.8412		2.9214
H6	1.9885	1.0242	1.9739	2.2804	2.9214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	57.124	C1	N2	H6	107.162
C1	O3	N2	59.883	N2	C1	O3	62.993
N2	C1	H4	119.763	N2	C1	H5	115.672
O3	C1	H4	116.202	O3	C1	H5	116.603
O3	N2	H6	103.069	H4	C1	H5	115.477

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

using model chemistry: B1B95/6-31G**

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	0.018
2	N	-0.343
3	O	-0.366
4	H	0.168
5	H	0.184
6	H	0.339

	x	y	z	Total
	1.260	-1.606	1.532	2.552
CHELPG
AIM
ESP

	x	y	z
x	3.484	-0.023	-0.156
y	-0.023	2.618	-0.130
z	-0.156	-0.130	2.636

<r²>	32.862
(<r²>)^1/2	5.733

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

using model chemistry: B1B95/6-31G**

States and conformations

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