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	hartrees
Energy at 0K	-266.969246
Energy at 298.15K	-266.973464
HF Energy	-266.969246
Nuclear repulsion energy	152.728048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3610	34.53
2	A	3231	3060	8.67
3	A	1568	1485	33.64
4	A	1328	1258	1.15
5	A	1246	1180	31.30
6	A	981	929	92.77
7	A	972	921	1.19
8	A	559	529	103.37
9	A	517	490	36.35
10	A	342	324	22.70
11	A	133	126	0.14
12	B	3812	3610	44.38
13	B	3230	3059	15.75
14	B	2108	1996	368.32
15	B	1423	1347	94.85
16	B	1294	1226	2.59
17	B	1159	1097	555.61
18	B	905	857	8.19
19	B	645	611	56.54
20	B	503	476	119.98
21	B	169	160	2.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
C2	0.000	1.310	0.358
C3	0.000	-1.310	0.358
O4	0.775	2.134	-0.402
O5	-0.775	-2.134	-0.402
H6	-0.647	1.893	1.010
H7	0.647	-1.893	1.010
H8	1.354	1.580	-0.948
H9	-1.354	-1.580	-0.948

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3106	1.3106	2.3870	2.3870	2.1111	2.1111	2.4444	2.4444
C2	1.3106		2.6209	1.3628	3.6114	1.0872	3.3324	1.9005	3.4485
C3	1.3106	2.6209		3.6114	1.3628	3.3324	1.0872	3.4485	1.9005
O4	2.3870	1.3628	3.6114		4.5404	2.0183	4.2691	0.9694	4.3151
O5	2.3870	3.6114	1.3628	4.5404		4.2691	2.0183	4.3151	0.9694
H6	2.1111	1.0872	3.3324	2.0183	4.2691		4.0011	2.8166	4.0486
H7	2.1111	3.3324	1.0872	4.2691	2.0183	4.0011		4.0486	2.8166
H8	2.4444	1.9005	3.4485	0.9694	4.3151	2.8166	4.0486		4.1610
H9	2.4444	3.4485	1.9005	4.3151	0.9694	4.0486	2.8166	4.1610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.458	C1	C2	H6	123.116
C1	C3	O5	126.458	C1	C3	H7	123.116
C2	C1	C3	177.977	C2	O4	H8	107.960
C3	O5	H9	107.960	O4	C2	H6	110.426
O5	C3	H7	110.426

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: M06-2X/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	0.061
2	C	-0.038
3	C	-0.038
4	O	-0.607
5	O	-0.607
6	H	0.190
7	H	0.190
8	H	0.424
9	H	0.424

	x	y	z
x	3.842	0.752	0.000
y	0.752	9.822	0.000
z	0.000	0.000	3.684

<r²>	146.600
(<r²>)^1/2	12.108