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	hartrees
Energy at 0K	-267.089022
Energy at 298.15K	-267.093234
HF Energy	-267.089022
Nuclear repulsion energy	153.240504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3670	34.82
2	A	3195	3057	7.02
3	A	1532	1466	27.52
4	A	1302	1246	2.08
5	A	1232	1179	28.86
6	A	964	923	90.58
7	A	951	910	10.94
8	A	551	528	109.42
9	A	510	488	13.12
10	A	342	327	18.51
11	A	133	127	0.00
12	B	3836	3671	43.71
13	B	3194	3056	10.31
14	B	2078	1988	386.59
15	B	1407	1346	66.18
16	B	1267	1213	2.70
17	B	1127	1078	600.44
18	B	886	848	12.15
19	B	640	612	62.51
20	B	503	481	101.90
21	B	164	157	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.314
C2	0.000	1.303	0.354
C3	0.000	-1.303	0.354
O4	0.769	2.139	-0.391
O5	-0.769	-2.139	-0.391
H6	-0.647	1.869	1.012
H7	0.647	-1.869	1.012
H8	1.346	1.609	-0.950
H9	-1.346	-1.609	-0.950

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3036	1.3036	2.3802	2.3802	2.0979	2.0979	2.4489	2.4489
C2	1.3036		2.6061	1.3588	3.6052	1.0828	3.3040	1.8986	3.4630
C3	1.3036	2.6061		3.6052	1.3588	3.3040	1.0828	3.4630	1.8986
O4	2.3802	1.3588	3.6052		4.5468	2.0119	4.2492	0.9620	4.3400
O5	2.3802	3.6052	1.3588	4.5468		4.2492	2.0119	4.3400	0.9620
H6	2.0979	1.0828	3.3040	2.0119	4.2492		3.9565	2.8085	4.0544
H7	2.0979	3.3040	1.0828	4.2492	2.0119	3.9565		4.0544	2.8085
H8	2.4489	1.8986	3.4630	0.9620	4.3400	2.8085	4.0544		4.1955
H9	2.4489	3.4630	1.8986	4.3400	0.9620	4.0544	2.8085	4.1955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.746	C1	C2	H6	122.794
C1	C3	O5	126.746	C1	C3	H7	122.794
C2	C1	C3	176.457	C2	O4	H8	108.570
C3	O5	H9	108.570	O4	C2	H6	110.459
O5	C3	H7	110.459

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B1B95/TZVP

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	-0.218
2	C	0.012
3	C	0.012
4	O	-0.314
5	O	-0.314
6	H	0.139
7	H	0.139
8	H	0.273
9	H	0.273

	x	y	z
x	4.869	0.902	0.000
y	0.902	10.809	0.000
z	0.000	0.000	4.675

<r²>	146.672
(<r²>)^1/2	12.111