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	hartrees
Energy at 0K	-265.489788
Energy at 298.15K	-265.494144
HF Energy	-265.489788
Nuclear repulsion energy	151.108686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3409	12.88
2	A	3260	3088	5.20
3	A	1529	1448	20.41
4	A	1352	1281	0.15
5	A	1255	1189	24.30
6	A	1027	973	24.93
7	A	939	890	84.82
8	A	577	546	172.92
9	A	534	506	29.02
10	A	361	342	16.03
11	A	138	131	0.08
12	B	3599	3409	21.94
13	B	3260	3088	10.85
14	B	2121	2009	277.01
15	B	1429	1353	64.35
16	B	1328	1258	8.92
17	B	1076	1019	474.80
18	B	954	903	8.60
19	B	646	612	82.81
20	B	536	507	145.42
21	B	194	184	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.363
C2	0.000	1.306	0.365
C3	0.000	-1.306	0.365
O4	0.782	2.156	-0.413
O5	-0.782	-2.156	-0.413
H6	-0.643	1.896	1.009
H7	0.643	-1.896	1.009
H8	1.389	1.620	-0.986
H9	-1.389	-1.620	-0.986

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3061	1.3061	2.4214	2.4214	2.1035	2.1035	2.5246	2.5246
C2	1.3061		2.6122	1.3929	3.6339	1.0840	3.3287	1.9631	3.5096
C3	1.3061	2.6122		3.6339	1.3929	3.3287	1.0840	3.5096	1.9631
O4	2.4214	1.3929	3.6339		4.5872	2.0298	4.2966	0.9920	4.3933
O5	2.4214	3.6339	1.3929	4.5872		4.2966	2.0298	4.3933	0.9920
H6	2.1035	1.0840	3.3287	2.0298	4.2966		4.0040	2.8607	4.1105
H7	2.1035	3.3287	1.0840	4.2966	2.0298	4.0040		4.1105	2.8607
H8	2.5246	1.9631	3.5096	0.9920	4.3933	2.8607	4.1105		4.2680
H9	2.5246	3.5096	1.9631	4.3933	0.9920	4.1105	2.8607	4.2680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.541	C1	C2	H6	123.030
C1	C3	O5	127.541	C1	C3	H7	123.030
C2	C1	C3	179.805	C2	O4	H8	109.656
C3	O5	H9	109.656	O4	C2	H6	109.429
O5	C3	H7	109.429

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: M06-2X/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	-0.107
2	C	-0.003
3	C	-0.003
4	O	-0.563
5	O	-0.563
6	H	0.246
7	H	0.246
8	H	0.373
9	H	0.373

	x	y	z
x	3.288	0.817	0.000
y	0.817	9.180	0.000
z	0.000	0.000	3.114

<r²>	149.370
(<r²>)^1/2	12.222