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	hartrees
Energy at 0K	-266.910758
Energy at 298.15K	-266.914805
HF Energy	-266.910758
Nuclear repulsion energy	151.681268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3621	20.27
2	A	3087	3050	7.20
3	A	1459	1441	23.24
4	A	1259	1243	0.23
5	A	1183	1169	25.69
6	A	920	909	72.33
7	A	891	881	19.09
8	A	541	534	94.71
9	A	493	487	0.07
10	A	324	320	12.97
11	A	123	122	0.01
12	B	3666	3622	27.09
13	B	3086	3049	13.11
14	B	1983	1959	361.79
15	B	1355	1339	65.93
16	B	1225	1210	1.32
17	B	1067	1054	534.85
18	B	833	823	16.78
19	B	607	600	49.86
20	B	511	505	76.24
21	B	148	146	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.310
C2	0.000	1.315	0.354
C3	0.000	-1.315	0.354
O4	0.782	2.164	-0.390
O5	-0.782	-2.164	-0.390
H6	-0.654	1.891	1.014
H7	0.654	-1.891	1.014
H8	1.363	1.617	-0.947
H9	-1.363	-1.617	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3158	1.3158	2.4052	2.4052	2.1215	2.1215	2.4599	2.4599
C2	1.3158		2.6301	1.3736	3.6429	1.0931	3.3382	1.9084	3.4852
C3	1.3158	2.6301		3.6429	1.3736	3.3382	1.0931	3.4852	1.9084
O4	2.4052	1.3736	3.6429		4.6023	2.0268	4.2936	0.9732	4.3825
O5	2.4052	3.6429	1.3736	4.6023		4.2936	2.0268	4.3825	0.9732
H6	2.1215	1.0931	3.3382	2.0268	4.2936		4.0025	2.8263	4.0810
H7	2.1215	3.3382	1.0931	4.2936	2.0268	4.0025		4.0810	2.8263
H8	2.4599	1.9084	3.4852	0.9732	4.3825	2.8263	4.0810		4.2290
H9	2.4599	3.4852	1.9084	4.3825	0.9732	4.0810	2.8263	4.2290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.832	C1	C2	H6	123.186
C1	C3	O5	126.832	C1	C3	H7	123.186
C2	C1	C3	176.125	C2	O4	H8	107.591
C3	O5	H9	107.591	O4	C2	H6	109.982
O5	C3	H7	109.982

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.227
2	C	0.054
3	C	0.054
4	O	-0.246
5	O	-0.246
6	H	0.107
7	H	0.107
8	H	0.199
9	H	0.199

	x	y	z
x	5.582	1.132	0.000
y	1.132	11.757	0.000
z	0.000	0.000	5.329

<r²>	149.307
(<r²>)^1/2	12.219