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	hartrees
Energy at 0K	-266.809810
Energy at 298.15K	-266.813882
HF Energy	-266.809810
Nuclear repulsion energy	151.078469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3587	14.71
2	A	3084	3066	10.28
3	A	1472	1463	25.46
4	A	1273	1266	0.46
5	A	1178	1171	25.35
6	A	924	918	68.86
7	A	890	884	17.08
8	A	561	558	95.94
9	A	490	487	5.62
10	A	323	321	10.27
11	A	120	119	0.06
12	B	3610	3589	19.61
13	B	3082	3064	20.43
14	B	2006	1994	347.45
15	B	1353	1345	72.92
16	B	1225	1218	6.51
17	B	1092	1086	478.95
18	B	834	829	16.63
19	B	595	592	52.30
20	B	542	539	75.39
21	B	144	143	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.320
C2	0.000	1.325	0.357
C3	0.000	-1.325	0.357
O4	0.775	2.174	-0.396
O5	-0.775	-2.174	-0.396
H6	-0.658	1.911	1.022
H7	0.658	-1.911	1.022
H8	1.349	1.602	-0.951
H9	-1.349	-1.602	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3255	1.3255	2.4165	2.4165	2.1399	2.1399	2.4499	2.4499
C2	1.3255		2.6499	1.3742	3.6618	1.1043	3.3690	1.8988	3.4782
C3	1.3255	2.6499		3.6618	1.3742	3.3690	1.1043	3.4782	1.8988
O4	2.4165	1.3742	3.6618		4.6159	2.0332	4.3260	0.9813	4.3680
O5	2.4165	3.6618	1.3742	4.6159		4.3260	2.0332	4.3680	0.9813
H6	2.1399	1.1043	3.3690	2.0332	4.3260		4.0429	2.8309	4.0887
H7	2.1399	3.3690	1.1043	4.3260	2.0332	4.0429		4.0887	2.8309
H8	2.4499	1.8988	3.4782	0.9813	4.3680	2.8309	4.0887		4.1890
H9	2.4499	3.4782	1.8988	4.3680	0.9813	4.0887	2.8309	4.1890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.036	C1	C2	H6	123.203
C1	C3	O5	127.036	C1	C3	H7	123.203
C2	C1	C3	176.832	C2	O4	H8	106.241
C3	O5	H9	106.241	O4	C2	H6	109.761
O5	C3	H7	109.761

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/cc-pVDZ

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	0.091
2	C	-0.094
3	C	-0.094
4	O	-0.133
5	O	-0.133
6	H	0.042
7	H	0.042
8	H	0.139
9	H	0.139

	x	y	z
x	4.443	1.030	0.000
y	1.030	10.708	0.000
z	0.000	0.000	4.208

<r²>	149.781
(<r²>)^1/2	12.238