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	hartrees
Energy at 0K	-267.013088
Energy at 298.15K	-267.017131
HF Energy	-267.013088
Nuclear repulsion energy	150.707669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3542	3513	6.44
2	A	3093	3068	13.34
3	A	1481	1469	21.25
4	A	1266	1255	0.12
5	A	1199	1189	28.41
6	A	918	911	80.26
7	A	894	886	8.54
8	A	546	541	109.63
9	A	498	494	0.75
10	A	320	317	11.52
11	A	124	123	0.06
12	B	3543	3514	9.76
13	B	3092	3067	29.46
14	B	1988	1972	338.94
15	B	1385	1373	88.65
16	B	1245	1235	5.21
17	B	1056	1048	479.24
18	B	834	827	14.92
19	B	603	598	41.90
20	B	526	522	91.93
21	B	154	153	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.333
C2	0.000	1.324	0.362
C3	0.000	-1.324	0.362
O4	0.777	2.175	-0.403
O5	-0.777	-2.175	-0.403
H6	-0.653	1.918	1.013
H7	0.653	-1.918	1.013
H8	1.359	1.614	-0.960
H9	-1.359	-1.614	-0.960

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3245	1.3245	2.4239	2.4239	2.1370	2.1370	2.4744	2.4744
C2	1.3245		2.6483	1.3832	3.6652	1.0962	3.3704	1.9181	3.4969
C3	1.3245	2.6483		3.6652	1.3832	3.3704	1.0962	3.4969	1.9181
O4	2.4239	1.3832	3.6652		4.6191	2.0284	4.3327	0.9817	4.3849
O5	2.4239	3.6652	1.3832	4.6191		4.3327	2.0284	4.3849	0.9817
H6	2.1370	1.0962	3.3704	2.0284	4.3327		4.0517	2.8339	4.1068
H7	2.1370	3.3704	1.0962	4.3327	2.0284	4.0517		4.1068	2.8339
H8	2.4744	1.9181	3.4969	0.9817	4.3849	2.8339	4.1068		4.2195
H9	2.4744	3.4969	1.9181	4.3849	0.9817	4.1068	2.8339	4.2195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.060	C1	C2	H6	123.690
C1	C3	O5	127.060	C1	C3	H7	123.690
C2	C1	C3	177.434	C2	O4	H8	107.179
C3	O5	H9	107.179	O4	C2	H6	109.244
O5	C3	H7	109.244

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: BLYP/6-31G*

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	0.206
2	C	-0.103
3	C	-0.103
4	O	-0.520
5	O	-0.520
6	H	0.143
7	H	0.143
8	H	0.378
9	H	0.378

	x	y	z
x	4.193	1.062	0.000
y	1.062	10.512	0.000
z	0.000	0.000	3.957

<r²>	150.110
(<r²>)^1/2	12.252