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	hartrees
Energy at 0K	-266.312324
Energy at 298.15K	-266.316440
HF Energy	-265.560761
Nuclear repulsion energy	152.130097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3566	30.14
2	A	3254	3054	8.24
3	A	1578	1482	30.70
4	A	1349	1266	0.00
5	A	1265	1188	30.00
6	A	984	923	90.56
7	A	951	893	9.09
8	A	532	499	74.31
9	A	502	471	67.00
10	A	341	320	21.66
11	A	124	116	0.13
12	B	3799	3566	38.92
13	B	3254	3054	12.36
14	B	2108	1978	290.07
15	B	1451	1362	97.94
16	B	1319	1238	1.02
17	B	1153	1082	504.72
18	B	874	820	10.71
19	B	639	599	47.24
20	B	477	448	134.38
21	B	153	143	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.326
C2	0.000	1.313	0.363
C3	0.000	-1.313	0.363
O4	0.781	2.144	-0.402
O5	-0.781	-2.144	-0.402
H6	-0.645	1.893	1.016
H7	0.645	-1.893	1.016
H8	1.357	1.588	-0.952
H9	-1.357	-1.588	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3139	1.3139	2.3949	2.3949	2.1158	2.1158	2.4485	2.4485
C2	1.3139		2.6268	1.3729	3.6257	1.0861	3.3353	1.9090	3.4622
C3	1.3139	2.6268		3.6257	1.3729	3.3353	1.0861	3.4622	1.9090
O4	2.3949	1.3729	3.6257		4.5630	2.0275	4.2807	0.9706	4.3357
O5	2.3949	3.6257	1.3729	4.5630		4.2807	2.0275	4.3357	0.9706
H6	2.1158	1.0861	3.3353	2.0275	4.2807		3.9998	2.8241	4.0616
H7	2.1158	3.3353	1.0861	4.2807	2.0275	3.9998		4.0616	2.8241
H8	2.4485	1.9090	3.4622	0.9706	4.3357	2.8241	4.0616		4.1776
H9	2.4485	3.4622	1.9090	4.3357	0.9706	4.0616	2.8241	4.1776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.073	C1	C2	H6	123.386
C1	C3	O5	126.073	C1	C3	H7	123.386
C2	C1	C3	176.789	C2	O4	H8	107.868
C3	O5	H9	107.868	O4	C2	H6	110.539
O5	C3	H7	110.539

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP3/6-31G*

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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