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	hartrees
Energy at 0K	-169.721337
Energy at 298.15K	-169.725731
HF Energy	-169.518834
Nuclear repulsion energy	74.750442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3430	3291	1.17
2	A	3197	3067	24.08
3	A	3102	2976	33.33
4	A	1553	1490	1.57
5	A	1367	1312	25.74
6	A	1271	1219	36.90
7	A	1256	1205	8.23
8	A	1226	1176	3.01
9	A	1096	1052	9.73
10	A	977	938	16.89
11	A	900	863	29.61
12	A	751	720	4.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	-0.346	0.017
N2	-0.742	-0.437	-0.160
O3	-0.016	0.866	0.019
H4	1.117	-0.642	0.965
H5	1.272	-0.557	-0.865
H6	-1.148	-0.591	0.764

	C1	N2	O3	H4	H5	H6
C1		1.4348	1.3972	1.0851	1.0833	1.9885
N2	1.4348		1.5023	2.1825	2.1366	1.0207
O3	1.3972	1.5023		2.1101	2.1131	1.9891
H4	1.0851	2.1825	2.1101		1.8378	2.2744
H5	1.0833	2.1366	2.1131	1.8378		2.9166
H6	1.9885	1.0207	1.9891	2.2744	2.9166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.755	C1	N2	H6	106.946
C1	O3	N2	59.187	N2	C1	O3	64.058
N2	C1	H4	119.374	N2	C1	H5	115.395
O3	C1	H4	115.866	O3	C1	H5	116.270
O3	N2	H6	102.383	H4	C1	H5	115.889

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

using model chemistry: B2PLYP/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	0.033
2	N	-0.142
3	O	-0.244
4	H	0.091
5	H	0.102
6	H	0.160

	x	y	z	Total
	1.141	-1.667	1.441	2.481
CHELPG
AIM
ESP

	x	y	z
x	3.855	-0.015	-0.087
y	-0.015	3.223	-0.075
z	-0.087	-0.075	2.994

<r²>	33.367
(<r²>)^1/2	5.776

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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