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	hartrees
Energy at 0K	-169.625299
Energy at 298.15K	-169.629648
HF Energy	-169.625299
Nuclear repulsion energy	74.014760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3243	6.48
2	A	3098	3079	22.22
3	A	2999	2981	34.64
4	A	1469	1460	1.18
5	A	1314	1306	20.85
6	A	1236	1229	32.53
7	A	1204	1196	11.14
8	A	1149	1142	2.53
9	A	1040	1034	8.72
10	A	930	925	15.07
11	A	883	877	27.43
12	A	742	738	6.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.701	-0.325	0.017
N2	-0.732	-0.464	-0.164
O3	-0.053	0.870	0.021
H4	1.160	-0.605	0.981
H5	1.309	-0.512	-0.883
H6	-1.130	-0.644	0.779

	C1	N2	O3	H4	H5	H6
C1		1.4500	1.4120	1.1042	1.1025	2.0085
N2	1.4500		1.5077	2.2154	2.1645	1.0393
O3	1.4120	1.5077		2.1373	2.1402	2.0069
H4	1.1042	2.2154	2.1373		1.8723	2.2991
H5	1.1025	2.1645	2.1402	1.8723		2.9548
H6	2.0085	1.0393	2.0069	2.2991	2.9548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.991	C1	N2	H6	106.401
C1	O3	N2	59.447	N2	C1	O3	63.561
N2	C1	H4	119.683	N2	C1	H5	115.314
O3	C1	H4	115.747	O3	C1	H5	116.131
O3	N2	H6	102.425	H4	C1	H5	116.084

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	1.186
2	N	-0.103
3	O	-0.486
4	H	-0.312
5	H	-0.307
6	H	0.022

	x	y	z	Total
	1.159	-1.523	1.374	2.356
CHELPG
AIM
ESP

	x	y	z
x	4.445	0.017	-0.036
y	0.017	3.918	-0.073
z	-0.036	-0.073	3.695

<r²>	34.049
(<r²>)^1/2	5.835

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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