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	hartrees
Energy at 0K	-263.307861
Energy at 298.15K	-263.311827
HF Energy	-263.307861
Nuclear repulsion energy	150.062725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3359	2.43
2	A	3434	3033	0.08
3	A	1678	1482	14.25
4	A	1485	1311	0.03
5	A	1271	1123	10.44
6	A	1003	886	47.07
7	A	990	874	1.25
8	A	559	493	63.73
9	A	539	476	17.77
10	A	345	304	5.85
11	A	134	118	0.12
12	B	3803	3359	49.56
13	B	3436	3035	4.22
14	B	2199	1942	320.01
15	B	1558	1376	64.86
16	B	1400	1236	23.70
17	B	1173	1036	156.60
18	B	900	795	12.01
19	B	631	557	22.39
20	B	541	478	68.59
21	B	176	156	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.381
C2	0.000	1.314	0.375
C3	0.000	-1.314	0.375
O4	0.806	2.148	-0.431
O5	-0.806	-2.148	-0.431
H6	-0.650	1.932	1.019
H7	0.650	-1.932	1.019
H8	1.364	1.475	-0.959
H9	-1.364	-1.475	-0.959

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3142	1.3142	2.4337	2.4337	2.1360	2.1360	2.4146	2.4146
C2	1.3142		2.6284	1.4125	3.6450	1.1041	3.3727	1.9143	3.3792
C3	1.3142	2.6284		3.6450	1.4125	3.3727	1.1041	3.3792	1.9143
O4	2.4337	1.4125	3.6450		4.5885	2.0667	4.3329	1.0206	4.2562
O5	2.4337	3.6450	1.4125	4.5885		4.3329	2.0667	4.2562	1.0206
H6	2.1360	1.1041	3.3727	2.0667	4.3329		4.0765	2.8594	4.0039
H7	2.1360	3.3727	1.1041	4.3329	2.0667	4.0765		4.0039	2.8594
H8	2.4146	1.9143	3.3792	1.0206	4.2562	2.8594	4.0039		4.0184
H9	2.4146	3.3792	1.9143	4.2562	1.0206	4.0039	2.8594	4.0184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.350	C1	C2	H6	123.844
C1	C3	O5	126.350	C1	C3	H7	123.844
C2	C1	C3	179.497	C2	O4	H8	102.577
C3	O5	H9	102.577	O4	C2	H6	109.806
O5	C3	H7	109.806

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: HSEh1PBE/STO-3G

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	-0.127
2	C	-0.021
3	C	-0.021
4	O	-0.213
5	O	-0.213
6	H	0.093
7	H	0.093
8	H	0.204
9	H	0.204

	x	y	z
x	2.227	0.782	0.000
y	0.782	7.167	0.000
z	0.000	0.000	2.050

<r²>	147.504
(<r²>)^1/2	12.145