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	hartrees
Energy at 0K	-267.116820
Energy at 298.15K	-267.121104
HF Energy	-267.116820
Nuclear repulsion energy	151.953176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3655	30.62
2	A	3790	3655	30.62
3	A	3186	3072	6.41
4	A	3186	3072	6.41
5	A	1509	1455	27.25
6	A	1509	1455	27.25
7	A	1278	1233	1.80
8	A	1278	1233	1.80
9	A	1222	1178	29.08
10	A	1222	1178	29.08
11	A	952	918	94.00
12	A	952	918	94.00
13	A	932	899	11.90
14	A	932	899	11.90
15	A	540	520	108.09
16	A	540	520	108.09
17	A	501	483	18.71
18	A	501	483	18.71
19	A	332	320	17.89
20	A	332	320	17.89
21	A	131	126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.321
C2	0.000	1.314	0.360
C3	0.000	-1.314	0.360
O4	0.779	2.153	-0.397
O5	-0.779	-2.153	-0.397
H6	-0.646	1.892	1.015
H7	0.646	-1.892	1.015
H8	1.362	1.621	-0.958
H9	-1.362	-1.621	-0.958

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3141	1.3141	2.3999	2.3999	2.1164	2.1164	2.4736	2.4736
C2	1.3141		2.6270	1.3729	3.6331	1.0873	3.3348	1.9202	3.4934
C3	1.3141	2.6270		3.6331	1.3729	3.3348	1.0873	3.4934	1.9202
O4	2.3999	1.3729	3.6331		4.5802	2.0237	4.2867	0.9689	4.3757
O5	2.3999	3.6331	1.3729	4.5802		4.2867	2.0237	4.3757	0.9689
H6	2.1164	1.0873	3.3348	2.0237	4.2867		3.9981	2.8291	4.0923
H7	2.1164	3.3348	1.0873	4.2867	2.0237	3.9981		4.0923	2.8291
H8	2.4736	1.9202	3.4934	0.9689	4.3757	2.8291	4.0923		4.2346
H9	2.4736	3.4934	1.9202	4.3757	0.9689	4.0923	2.8291	4.2346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.526	C1	C2	H6	123.325
C1	C3	O5	126.526	C1	C3	H7	123.325
C2	C1	C3	176.599	C2	O4	H8	108.938
C3	O5	H9	108.938	O4	C2	H6	110.147
O5	C3	H7	110.147

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/6-31+G**

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	0.568
2	C	-0.345
3	C	-0.345
4	O	-0.443
5	O	-0.443
6	H	0.156
7	H	0.156
8	H	0.349
9	H	0.349

	x	y	z
x	5.314	1.043	0.000
y	1.043	11.598	0.000
z	0.000	0.000	5.072

<r²>	149.187
(<r²>)^1/2	12.214