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	hartrees
Energy at 0K	-169.861747
Energy at 298.15K	-169.866149
HF Energy	-169.861747
Nuclear repulsion energy	74.733793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3375	3258	2.78
2	A	3159	3049	22.16
3	A	3067	2960	34.52
4	A	1542	1488	1.58
5	A	1359	1312	22.83
6	A	1269	1225	40.41
7	A	1253	1209	7.58
8	A	1215	1173	1.93
9	A	1090	1052	8.13
10	A	970	936	17.14
11	A	909	877	30.77
12	A	778	751	6.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	-0.333	0.017
N2	-0.732	-0.449	-0.161
O3	-0.036	0.863	0.020
H4	1.135	-0.618	0.968
H5	1.288	-0.527	-0.869
H6	-1.139	-0.619	0.764

	C1	N2	O3	H4	H5	H6
C1		1.4372	1.3984	1.0884	1.0866	1.9954
N2	1.4372		1.4960	2.1887	2.1419	1.0249
O3	1.3984	1.4960		2.1123	2.1156	1.9911
H4	1.0884	2.1887	2.1123		1.8453	2.2830
H5	1.0866	2.1419	2.1156	1.8453		2.9264
H6	1.9954	1.0249	1.9911	2.2830	2.9264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.904	C1	N2	H6	107.084
C1	O3	N2	59.428	N2	C1	O3	63.668
N2	C1	H4	119.497	N2	C1	H5	115.441
O3	C1	H4	115.729	O3	C1	H5	116.155
O3	N2	H6	102.735	H4	C1	H5	116.078

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

using model chemistry: TPSSh/aug-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	0.166
2	N	-0.242
3	O	-0.430
4	H	0.192
5	H	0.207
6	H	0.107

	x	y	z	Total
	1.165	-1.597	1.396	2.420
CHELPG
AIM
ESP

	x	y	z
x	4.293	0.039	-0.034
y	0.039	3.803	-0.052
z	-0.034	-0.052	3.518

<r²>	33.437
(<r²>)^1/2	5.782

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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