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	hartrees
Energy at 0K	-265.508371
Energy at 298.15K	-265.512533
HF Energy	-265.508371
Nuclear repulsion energy	150.851244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3529	3386	6.07
2	A	3189	3060	8.08
3	A	1496	1435	18.56
4	A	1337	1283	0.10
5	A	1239	1189	25.53
6	A	975	935	37.58
7	A	914	877	73.82
8	A	562	539	177.47
9	A	513	492	0.66
10	A	339	325	14.94
11	A	119	114	0.01
12	B	3529	3386	14.61
13	B	3188	3059	20.02
14	B	2079	1995	283.75
15	B	1412	1355	65.60
16	B	1308	1255	7.21
17	B	1051	1008	461.18
18	B	906	869	14.94
19	B	619	593	72.13
20	B	536	515	137.06
21	B	153	147	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.350
C2	0.000	1.308	0.362
C3	0.000	-1.308	0.362
O4	0.782	2.170	-0.407
O5	-0.782	-2.170	-0.407
H6	-0.643	1.896	1.010
H7	0.643	-1.896	1.010
H8	1.386	1.629	-0.980
H9	-1.386	-1.629	-0.980

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3083	1.3083	2.4273	2.4273	2.1082	2.1082	2.5189	2.5189
C2	1.3083		2.6165	1.3941	3.6466	1.0863	3.3320	1.9556	3.5141
C3	1.3083	2.6165		3.6466	1.3941	3.3320	1.0863	3.5141	1.9556
O4	2.4273	1.3941	3.6466		4.6125	2.0281	4.3079	0.9932	4.4110
O5	2.4273	3.6466	1.3941	4.6125		4.3079	2.0281	4.4110	0.9932
H6	2.1082	1.0863	3.3320	2.0281	4.3079		4.0045	2.8551	4.1159
H7	2.1082	3.3320	1.0863	4.3079	2.0281	4.0045		4.1159	2.8551
H8	2.5189	1.9556	3.5141	0.9932	4.4110	2.8551	4.1159		4.2774
H9	2.5189	3.5141	1.9556	4.4110	0.9932	4.1159	2.8551	4.2774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.815	C1	C2	H6	123.114
C1	C3	O5	127.815	C1	C3	H7	123.114
C2	C1	C3	178.999	C2	O4	H8	108.842
C3	O5	H9	108.842	O4	C2	H6	109.071
O5	C3	H7	109.071

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3PW91/3-21G*

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	-0.052
2	C	-0.057
3	C	-0.057
4	O	-0.538
5	O	-0.538
6	H	0.251
7	H	0.251
8	H	0.370
9	H	0.370

	x	y	z
x	3.407	0.939	0.000
y	0.939	9.483	0.000
z	0.000	0.000	3.200

<r²>	149.974
(<r²>)^1/2	12.246