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	hartrees
Energy at 0K	-265.609056
Energy at 298.15K	-265.613211
HF Energy	-265.609056
Nuclear repulsion energy	150.677264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3358	2.73
2	A	3181	3069	8.78
3	A	1495	1443	18.49
4	A	1329	1283	0.33
5	A	1238	1194	23.89
6	A	972	938	33.85
7	A	908	876	73.89
8	A	556	537	164.99
9	A	513	495	2.99
10	A	337	325	13.98
11	A	119	115	0.00
12	B	3480	3358	10.31
13	B	3180	3068	21.99
14	B	2073	2000	284.10
15	B	1415	1366	67.25
16	B	1307	1261	9.62
17	B	1035	999	443.24
18	B	903	871	13.02
19	B	618	596	65.81
20	B	530	511	130.63
21	B	153	148	1.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.307	0.364
C3	0.000	-1.307	0.364
O4	0.785	2.168	-0.411
O5	-0.785	-2.168	-0.411
H6	-0.640	1.902	1.008
H7	0.640	-1.902	1.008
H8	1.389	1.621	-0.984
H9	-1.389	-1.621	-0.984

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3074	1.3074	2.4310	2.4310	2.1093	2.1093	2.5227	2.5227
C2	1.3074		2.6149	1.3992	3.6463	1.0855	3.3356	1.9613	3.5109
C3	1.3074	2.6149		3.6463	1.3992	3.3356	1.0855	3.5109	1.9613
O4	2.4310	1.3992	3.6463		4.6111	2.0289	4.3130	0.9960	4.4059
O5	2.4310	3.6463	1.3992	4.6111		4.3130	2.0289	4.4059	0.9960
H6	2.1093	1.0855	3.3356	2.0289	4.3130		4.0141	2.8578	4.1167
H7	2.1093	3.3356	1.0855	4.3130	2.0289	4.0141		4.1167	2.8578
H8	2.5227	1.9613	3.5109	0.9960	4.4059	2.8578	4.1167		4.2699
H9	2.5227	3.5109	1.9613	4.4059	0.9960	4.1167	2.8578	4.2699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.801	C1	C2	H6	123.372
C1	C3	O5	127.801	C1	C3	H7	123.372
C2	C1	C3	179.580	C2	O4	H8	108.769
C3	O5	H9	108.769	O4	C2	H6	108.826
O5	C3	H7	108.826

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/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	-0.028
2	C	-0.043
3	C	-0.043
4	O	-0.524
5	O	-0.524
6	H	0.226
7	H	0.226
8	H	0.355
9	H	0.355

	x	y	z
x	3.446	0.951	0.000
y	0.951	9.518	0.000
z	0.000	0.000	3.236

<r²>	150.094
(<r²>)^1/2	12.251