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	hartrees
Energy at 0K	-267.111493
Energy at 298.15K	-267.115690
HF Energy	-267.111493
Nuclear repulsion energy	151.934955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3626	24.48
2	A	3156	3061	10.05
3	A	1521	1475	29.41
4	A	1305	1266	0.33
5	A	1219	1182	27.39
6	A	955	926	78.91
7	A	931	903	10.24
8	A	558	541	112.38
9	A	511	496	0.04
10	A	337	327	13.09
11	A	131	127	0.01
12	B	3738	3626	31.56
13	B	3155	3060	18.13
14	B	2058	1996	361.52
15	B	1397	1355	83.15
16	B	1266	1228	1.90
17	B	1121	1087	523.15
18	B	870	844	11.37
19	B	624	606	51.61
20	B	528	513	89.51
21	B	159	154	0.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.329
C2	0.000	1.317	0.356
C3	0.000	-1.317	0.356
O4	0.775	2.155	-0.399
O5	-0.775	-2.155	-0.399
H6	-0.652	1.900	1.016
H7	0.652	-1.900	1.016
H8	1.350	1.602	-0.952
H9	-1.350	-1.602	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3170	1.3170	2.4031	2.4031	2.1228	2.1228	2.4553	2.4553
C2	1.3170		2.6334	1.3685	3.6364	1.0959	3.3477	1.9010	3.4711
C3	1.3170	2.6334		3.6364	1.3685	3.3477	1.0959	3.4711	1.9010
O4	2.4031	1.3685	3.6364		4.5804	2.0255	4.2964	0.9713	4.3511
O5	2.4031	3.6364	1.3685	4.5804		4.2964	2.0255	4.3511	0.9713
H6	2.1228	1.0959	3.3477	2.0255	4.2964		4.0173	2.8232	4.0766
H7	2.1228	3.3477	1.0959	4.2964	2.0255	4.0173		4.0766	2.8232
H8	2.4553	1.9010	3.4711	0.9713	4.3511	2.8232	4.0766		4.1887
H9	2.4553	3.4711	1.9010	4.3511	0.9713	4.0766	2.8232	4.1887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.968	C1	C2	H6	122.971
C1	C3	O5	126.968	C1	C3	H7	122.971
C2	C1	C3	177.669	C2	O4	H8	107.461
C3	O5	H9	107.461	O4	C2	H6	110.061
O5	C3	H7	110.061

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYPultrafine/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	0.061
2	C	-0.045
3	C	-0.045
4	O	-0.160
5	O	-0.160
6	H	0.035
7	H	0.035
8	H	0.140
9	H	0.140

	x	y	z
x	4.228	0.891	0.000
y	0.891	10.327	0.000
z	0.000	0.000	4.034

<r²>	148.252
(<r²>)^1/2	12.176