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	hartrees
Energy at 0K	-267.115464
Energy at 298.15K	-267.119639
HF Energy	-267.115464
Nuclear repulsion energy	152.656091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3653	23.88
2	A	3158	3047	10.08
3	A	1523	1470	25.37
4	A	1307	1262	0.24
5	A	1229	1186	27.86
6	A	952	919	83.06
7	A	941	908	0.65
8	A	550	531	94.55
9	A	513	495	9.07
10	A	337	325	16.40
11	A	129	125	0.05
12	B	3786	3653	31.52
13	B	3157	3046	17.69
14	B	2061	1989	352.27
15	B	1407	1358	82.78
16	B	1274	1230	0.67
17	B	1111	1072	512.15
18	B	877	846	9.79
19	B	631	609	43.94
20	B	511	493	90.45
21	B	159	153	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.330
C2	0.000	1.307	0.357
C3	0.000	-1.307	0.357
O4	0.774	2.142	-0.399
O5	-0.774	-2.142	-0.399
H6	-0.646	1.889	1.009
H7	0.646	-1.889	1.009
H8	1.351	1.597	-0.949
H9	-1.351	-1.597	-0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3071	1.3071	2.3917	2.3917	2.1089	2.1089	2.4518	2.4518
C2	1.3071		2.6137	1.3669	3.6148	1.0875	3.3252	1.9011	3.4586
C3	1.3071	2.6137		3.6148	1.3669	3.3252	1.0875	3.4586	1.9011
O4	2.3917	1.3669	3.6148		4.5556	2.0164	4.2720	0.9655	4.3358
O5	2.3917	3.6148	1.3669	4.5556		4.2720	2.0164	4.3358	0.9655
H6	2.1089	1.0875	3.3252	2.0164	4.2720		3.9930	2.8124	4.0600
H7	2.1089	3.3252	1.0875	4.2720	2.0164	3.9930		4.0600	2.8124
H8	2.4518	1.9011	3.4586	0.9655	4.3358	2.8124	4.0600		4.1830
H9	2.4518	3.4586	1.9011	4.3358	0.9655	4.0600	2.8124	4.1830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.849	C1	C2	H6	123.188
C1	C3	O5	126.849	C1	C3	H7	123.188
C2	C1	C3	177.668	C2	O4	H8	107.950
C3	O5	H9	107.950	O4	C2	H6	109.963
O5	C3	H7	109.963

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/6-31G(2df,p)

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	0.067
2	C	-0.097
3	C	-0.097
4	O	-0.364
5	O	-0.364
6	H	0.131
7	H	0.131
8	H	0.296
9	H	0.296

	x	y	z
x	4.429	0.883	0.000
y	0.883	10.319	0.000
z	0.000	0.000	4.253

<r²>	146.760
(<r²>)^1/2	12.114