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	hartrees
Energy at 0K	-169.857533
Energy at 298.15K	-169.861936
HF Energy	-169.857533
Nuclear repulsion energy	74.748279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3263	3.22
2	A	3154	3054	28.42
3	A	3062	2965	36.71
4	A	1544	1495	2.15
5	A	1363	1320	24.40
6	A	1271	1231	39.34
7	A	1254	1214	7.80
8	A	1211	1172	1.93
9	A	1089	1054	8.78
10	A	967	936	17.03
11	A	911	882	28.51
12	A	781	756	5.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.689	-0.331	0.017
N2	-0.732	-0.450	-0.161
O3	-0.038	0.862	0.020
H4	1.136	-0.617	0.967
H5	1.289	-0.527	-0.868
H6	-1.135	-0.620	0.766

	C1	N2	O3	H4	H5	H6
C1		1.4374	1.3972	1.0888	1.0870	1.9930
N2	1.4374		1.4958	2.1892	2.1427	1.0253
O3	1.3972	1.4958		2.1133	2.1168	1.9889
H4	1.0888	2.1892	2.1133		1.8441	2.2798
H5	1.0870	2.1427	2.1168	1.8441		2.9249
H6	1.9930	1.0253	1.9889	2.2798	2.9249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.849	C1	N2	H6	106.856
C1	O3	N2	59.468	N2	C1	O3	63.683
N2	C1	H4	119.484	N2	C1	H5	115.459
O3	C1	H4	115.882	O3	C1	H5	116.326
O3	N2	H6	102.559	H4	C1	H5	115.880

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

using model chemistry: TPSSh/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	0.084
2	N	-0.136
3	O	-0.236
4	H	0.064
5	H	0.078
6	H	0.147

	x	y	z	Total
	1.137	-1.590	1.409	2.410
CHELPG
AIM
ESP

	x	y	z
x	3.922	-0.007	-0.094
y	-0.007	3.246	-0.087
z	-0.094	-0.087	3.057

<r²>	33.281
(<r²>)^1/2	5.769

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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