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	hartrees
Energy at 0K	-265.539079
Energy at 298.15K	-265.543282
HF Energy	-265.539079
Nuclear repulsion energy	151.159632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3404	8.77
2	A	3210	3064	7.43
3	A	1508	1440	19.37
4	A	1347	1285	0.05
5	A	1247	1191	25.62
6	A	985	941	35.67
7	A	924	882	76.67
8	A	564	539	180.81
9	A	518	494	2.42
10	A	342	327	15.67
11	A	121	116	0.00
12	B	3565	3404	17.80
13	B	3210	3064	18.17
14	B	2098	2003	285.52
15	B	1420	1356	66.06
16	B	1317	1257	6.14
17	B	1063	1015	471.57
18	B	915	873	13.80
19	B	625	596	73.64
20	B	536	512	142.36
21	B	156	149	1.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.350
C2	0.000	1.306	0.361
C3	0.000	-1.306	0.361
O4	0.780	2.164	-0.406
O5	-0.780	-2.164	-0.406
H6	-0.643	1.892	1.009
H7	0.643	-1.892	1.009
H8	1.384	1.628	-0.979
H9	-1.384	-1.628	-0.979

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3063	1.3063	2.4217	2.4217	2.1043	2.1043	2.5161	2.5161
C2	1.3063		2.6126	1.3905	3.6391	1.0846	3.3261	1.9532	3.5099
C3	1.3063	2.6126		3.6391	1.3905	3.3261	1.0846	3.5099	1.9532
O4	2.4217	1.3905	3.6391		4.6012	2.0253	4.2987	0.9906	4.4031
O5	2.4217	3.6391	1.3905	4.6012		4.2987	2.0253	4.4031	0.9906
H6	2.1043	1.0846	3.3261	2.0253	4.2987		3.9967	2.8515	4.1100
H7	2.1043	3.3261	1.0846	4.2987	2.0253	3.9967		4.1100	2.8515
H8	2.5161	1.9532	3.5099	0.9906	4.4031	2.8515	4.1100		4.2723
H9	2.5161	3.5099	1.9532	4.4031	0.9906	4.1100	2.8515	4.2723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.759	C1	C2	H6	123.045
C1	C3	O5	127.759	C1	C3	H7	123.045
C2	C1	C3	179.014	C2	O4	H8	109.070
C3	O5	H9	109.070	O4	C2	H6	109.196
O5	C3	H7	109.196

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/3-21G

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	-0.068
2	C	-0.046
3	C	-0.046
4	O	-0.550
5	O	-0.550
6	H	0.256
7	H	0.256
8	H	0.374
9	H	0.374

	x	y	z
x	3.358	0.912	0.000
y	0.912	9.401	0.000
z	0.000	0.000	3.160

<r²>	149.448
(<r²>)^1/2	12.225