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	hartrees
Energy at 0K	-265.999235
Energy at 298.15K	-266.003227
HF Energy	-265.497724
Nuclear repulsion energy	147.822583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3636	3510	21.55
2	A	3235	3123	8.41
3	A	1442	1392	14.74
4	A	1271	1227	0.00
5	A	1198	1157	32.08
6	A	941	909	55.71
7	A	885	854	81.13
8	A	513	495	154.13
9	A	475	459	35.32
10	A	331	319	21.81
11	A	129	124	0.19
12	B	3635	3509	44.04
13	B	3238	3125	9.59
14	B	1983	1914	272.90
15	B	1392	1344	55.43
16	B	1253	1209	13.88
17	B	989	955	518.33
18	B	848	819	19.90
19	B	601	580	60.86
20	B	474	457	168.97
21	B	159	153	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
C2	0.000	1.340	0.379
C3	0.000	-1.340	0.379
O4	0.816	2.206	-0.413
O5	-0.816	-2.206	-0.413
H6	-0.636	1.943	1.026
H7	0.636	-1.943	1.026
H8	1.426	1.695	-0.997
H9	-1.426	-1.695	-0.997

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3403	1.3403	2.4685	2.4685	2.1585	2.1585	2.5840	2.5840
C2	1.3403		2.6790	1.4301	3.7239	1.0901	3.4059	2.0127	3.6238
C3	1.3403	2.6790		3.7239	1.4301	3.4059	1.0901	3.6238	2.0127
O4	2.4685	1.4301	3.7239		4.7048	2.0618	4.3960	0.9867	4.5369
O5	2.4685	3.7239	1.4301	4.7048		4.3960	2.0618	4.5369	0.9867
H6	2.1585	1.0901	3.4059	2.0618	4.3960		4.0893	2.8992	4.2370
H7	2.1585	3.4059	1.0901	4.3960	2.0618	4.0893		4.2370	2.8992
H8	2.5840	2.0127	3.6238	0.9867	4.5369	2.8992	4.2370		4.4292
H9	2.5840	3.6238	2.0127	4.5369	0.9867	4.2370	2.8992	4.4292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.982	C1	C2	H6	124.968
C1	C3	O5	125.982	C1	C3	H7	124.968
C2	C1	C3	176.211	C2	O4	H8	111.456
C3	O5	H9	111.456	O4	C2	H6	109.048
O5	C3	H7	109.048

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/SDD

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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