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	hartrees
Energy at 0K	-266.932282
Energy at 298.15K	-266.936496
HF Energy	-266.932282
Nuclear repulsion energy	151.224332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3497	13.97
2	A	3254	3080	7.00
3	A	1509	1428	19.50
4	A	1320	1249	0.35
5	A	1245	1179	28.03
6	A	979	926	39.16
7	A	942	892	83.01
8	A	554	524	166.50
9	A	511	483	22.03
10	A	340	322	20.60
11	A	135	127	0.34
12	B	3694	3497	27.77
13	B	3254	3080	14.18
14	B	2105	1992	294.84
15	B	1415	1339	53.15
16	B	1289	1221	6.51
17	B	1074	1016	545.64
18	B	908	859	15.10
19	B	631	597	67.66
20	B	516	488	156.67
21	B	171	162	3.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
C2	0.000	1.311	0.366
C3	0.000	-1.311	0.366
O4	0.788	2.155	-0.406
O5	-0.788	-2.155	-0.406
H6	-0.636	1.907	1.009
H7	0.636	-1.907	1.009
H8	1.392	1.648	-0.980
H9	-1.392	-1.648	-0.980

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3116	1.3116	2.4131	2.4131	2.1180	2.1180	2.5296	2.5296
C2	1.3116		2.6228	1.3887	3.6376	1.0828	3.3428	1.9651	3.5366
C3	1.3116	2.6228		3.6376	1.3887	3.3428	1.0828	3.5366	1.9651
O4	2.4131	1.3887	3.6376		4.5890	2.0229	4.3037	0.9750	4.4209
O5	2.4131	3.6376	1.3887	4.5890		4.3037	2.0229	4.4209	0.9750
H6	2.1180	1.0828	3.3428	2.0229	4.3037		4.0198	2.8521	4.1429
H7	2.1180	3.3428	1.0828	4.3037	2.0229	4.0198		4.1429	2.8521
H8	2.5296	1.9651	3.5366	0.9750	4.4209	2.8521	4.1429		4.3145
H9	2.5296	3.5366	1.9651	4.4209	0.9750	4.1429	2.8521	4.3145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.646	C1	C2	H6	124.111
C1	C3	O5	126.646	C1	C3	H7	124.111
C2	C1	C3	177.845	C2	O4	H8	111.275
C3	O5	H9	111.275	O4	C2	H6	109.243
O5	C3	H7	109.243

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/6-31G

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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Number	Element	Mulliken
1	C	0.001
2	C	-0.002
3	C	-0.002
4	O	-0.595
5	O	-0.595
6	H	0.209
7	H	0.209
8	H	0.388
9	H	0.388

	x	y	z
x	3.695	0.997	0.000
y	0.997	9.958	0.000
z	0.000	0.000	3.482

<r²>	149.834
(<r²>)^1/2	12.241