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	hartrees
Energy at 0K	-50.778055
Energy at 298.15K	-50.781906
HF Energy	-50.075521
Nuclear repulsion energy	80.789654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3569	34.93
2	A	3237	3074	8.88
3	A	1505	1429	31.73
4	A	1298	1233	0.92
5	A	1213	1152	33.42
6	A	951	903	98.97
7	A	907	862	22.36
8	A	524	497	130.19
9	A	465	442	17.17
10	A	317	301	9.49
11	A	95	90	0.07
12	B	3759	3569	46.80
13	B	3238	3074	11.08
14	B	2030	1927	371.05
15	B	1402	1331	93.97
16	B	1254	1191	1.42
17	B	1115	1059	589.47
18	B	827	785	30.14
19	B	591	561	45.38
20	B	503	478	142.71
21	B	97	92	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.260
C2	0.000	1.349	0.365
C3	0.000	-1.349	0.365
O4	0.784	2.216	-0.383
O5	-0.784	-2.216	-0.383
H6	-0.656	1.907	1.041
H7	0.656	-1.907	1.041
H8	1.360	1.659	-0.947
H9	-1.360	-1.659	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3534	1.3534	2.4368	2.4368	2.1625	2.1625	2.4610	2.4610
C2	1.3534		2.6987	1.3871	3.7263	1.0949	3.3896	1.9143	3.5523
C3	1.3534	2.6987		3.7263	1.3871	3.3896	1.0949	3.5523	1.9143
O4	2.4368	1.3871	3.7263		4.7013	2.0485	4.3636	0.9800	4.4642
O5	2.4368	3.7263	1.3871	4.7013		4.3636	2.0485	4.4642	0.9800
H6	2.1625	1.0949	3.3896	2.0485	4.3636		4.0326	2.8420	4.1427
H7	2.1625	3.3896	1.0949	4.3636	2.0485	4.0326		4.1427	2.8420
H8	2.4610	1.9143	3.5523	0.9800	4.4642	2.8420	4.1427		4.2898
H9	2.4610	3.5523	1.9143	4.4642	0.9800	4.1427	2.8420	4.2898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.536	C1	C2	H6	123.738
C1	C3	O5	125.536	C1	C3	H7	123.738
C2	C1	C3	171.100	C2	O4	H8	106.674
C3	O5	H9	106.674	O4	C2	H6	110.698
O5	C3	H7	110.698

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/CEP-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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