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	hartrees
Energy at 0K	-267.060715
Energy at 298.15K	-267.064972
HF Energy	-267.060715
Nuclear repulsion energy	153.045680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3879	42.63
2	A	3197	3197	6.36
3	A	1547	1547	33.67
4	A	1317	1317	0.98
5	A	1238	1238	32.02
6	A	976	976	100.03
7	A	969	969	0.47
8	A	560	560	100.69
9	A	511	511	30.71
10	A	343	343	21.32
11	A	138	138	0.00
12	B	3879	3879	54.47
13	B	3196	3196	8.05
14	B	2084	2084	383.41
15	B	1412	1412	74.00
16	B	1284	1284	4.19
17	B	1150	1150	579.65
18	B	906	906	9.21
19	B	651	651	62.39
20	B	497	497	109.82
21	B	171	171	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.328
C2	0.000	1.308	0.356
C3	0.000	-1.308	0.356
O4	0.774	2.133	-0.398
O5	-0.774	-2.133	-0.398
H6	-0.648	1.881	1.012
H7	0.648	-1.881	1.012
H8	1.348	1.587	-0.946
H9	-1.348	-1.587	-0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3079	1.3079	2.3828	2.3828	2.1033	2.1033	2.4409	2.4409
C2	1.3079		2.6152	1.3602	3.6067	1.0853	3.3187	1.8946	3.4485
C3	1.3079	2.6152		3.6067	1.3602	3.3187	1.0853	3.4485	1.8946
O4	2.3828	1.3602	3.6067		4.5389	2.0184	4.2563	0.9629	4.3181
O5	2.3828	3.6067	1.3602	4.5389		4.2563	2.0184	4.3181	0.9629
H6	2.1033	1.0853	3.3187	2.0184	4.2563		3.9779	2.8108	4.0432
H7	2.1033	3.3187	1.0853	4.2563	2.0184	3.9779		4.0432	2.8108
H8	2.4409	1.8946	3.4485	0.9629	4.3181	2.8108	4.0432		4.1649
H9	2.4409	3.4485	1.8946	4.3181	0.9629	4.0432	2.8108	4.1649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.513	C1	C2	H6	122.739
C1	C3	O5	126.513	C1	C3	H7	122.739
C2	C1	C3	177.525	C2	O4	H8	108.066
C3	O5	H9	108.066	O4	C2	H6	110.748
O5	C3	H7	110.748

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: M06-2X/6-311G**

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	-0.286
2	C	0.081
3	C	0.081
4	O	-0.354
5	O	-0.354
6	H	0.154
7	H	0.154
8	H	0.261
9	H	0.261

	x	y	z
x	4.303	0.813	0.000
y	0.813	10.109	0.000
z	0.000	0.000	4.122

<r²>	146.490
(<r²>)^1/2	12.103