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	hartrees
Energy at 0K	-169.729288
Energy at 298.15K	-169.733677
HF Energy	-169.522629
Nuclear repulsion energy	74.699423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3299	1.84
2	A	3202	3077	17.55
3	A	3106	2985	30.80
4	A	1549	1489	1.07
5	A	1361	1308	23.60
6	A	1267	1218	38.20
7	A	1252	1204	7.80
8	A	1227	1179	3.53
9	A	1095	1052	8.82
10	A	979	941	17.15
11	A	894	859	32.82
12	A	744	715	5.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.679	-0.349	0.017
N2	-0.742	-0.436	-0.160
O3	-0.013	0.867	0.019
H4	1.116	-0.641	0.966
H5	1.270	-0.559	-0.865
H6	-1.156	-0.587	0.761

	C1	N2	O3	H4	H5	H6
C1		1.4347	1.3995	1.0847	1.0829	1.9938
N2	1.4347		1.5034	2.1826	2.1362	1.0207
O3	1.3995	1.5034		2.1091	2.1128	1.9924
H4	1.0847	2.1826	2.1091		1.8395	2.2819
H5	1.0829	2.1362	2.1128	1.8395		2.9208
H6	1.9938	1.0207	1.9924	2.2819	2.9208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	56.834	C1	N2	H6	107.386
C1	O3	N2	59.109	N2	C1	O3	64.057
N2	C1	H4	119.416	N2	C1	H5	115.389
O3	C1	H4	115.621	O3	C1	H5	116.081
O3	N2	H6	102.566	H4	C1	H5	116.122

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

using model chemistry: B2PLYP/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	-0.209
2	N	-0.256
3	O	-0.424
4	H	0.356
5	H	0.381
6	H	0.153

	x	y	z	Total
	1.169	-1.686	1.429	2.500
CHELPG
AIM
ESP

	x	y	z
x	4.249	0.038	-0.024
y	0.038	3.810	-0.036
z	-0.024	-0.036	3.468

<r²>	33.561
(<r²>)^1/2	5.793

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

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

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