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	hartrees
Energy at 0K	-267.068926
Energy at 298.15K	-267.073080
HF Energy	-267.068926
Nuclear repulsion energy	152.404610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3837	3677	36.47
2	A	3202	3068	5.28
3	A	1525	1461	32.93
4	A	1304	1249	0.64
5	A	1227	1176	24.89
6	A	964	924	78.86
7	A	947	908	14.36
8	A	540	517	91.43
9	A	503	482	8.33
10	A	338	324	17.19
11	A	126	121	0.01
12	B	3837	3677	45.68
13	B	3201	3068	8.79
14	B	2077	1990	397.99
15	B	1398	1340	77.86
16	B	1264	1211	2.28
17	B	1129	1082	571.36
18	B	884	847	16.33
19	B	630	603	51.31
20	B	494	473	89.26
21	B	149	143	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.304
C2	0.000	1.313	0.355
C3	0.000	-1.313	0.355
O4	0.771	2.155	-0.389
O5	-0.771	-2.155	-0.389
H6	-0.654	1.877	1.022
H7	0.654	-1.877	1.022
H8	1.346	1.625	-0.952
H9	-1.346	-1.625	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3138	1.3138	2.3918	2.3918	2.1129	2.1129	2.4555	2.4555
C2	1.3138		2.6256	1.3635	3.6301	1.0905	3.3232	1.9025	3.4858
C3	1.3138	2.6256		3.6301	1.3635	3.3232	1.0905	3.4858	1.9025
O4	2.3918	1.3635	3.6301		4.5785	2.0246	4.2733	0.9641	4.3691
O5	2.3918	3.6301	1.3635	4.5785		4.2733	2.0246	4.3691	0.9641
H6	2.1129	1.0905	3.3232	2.0246	4.2733		3.9746	2.8214	4.0785
H7	2.1129	3.3232	1.0905	4.2733	2.0246	3.9746		4.0785	2.8214
H8	2.4555	1.9025	3.4858	0.9641	4.3691	2.8214	4.0785		4.2196
H9	2.4555	3.4858	1.9025	4.3691	0.9641	4.0785	2.8214	4.2196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.587	C1	C2	H6	122.725
C1	C3	O5	126.587	C1	C3	H7	122.725
C2	C1	C3	175.498	C2	O4	H8	108.425
C3	O5	H9	108.425	O4	C2	H6	110.685
O5	C3	H7	110.685

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.355
2	C	0.913
3	C	0.913
4	O	-0.497
5	O	-0.497
6	H	-0.371
7	H	-0.371
8	H	0.132
9	H	0.132

	x	y	z
x	5.909	0.998	0.000
y	0.998	11.732	0.000
z	0.000	0.000	5.675

<r²>	148.345
(<r²>)^1/2	12.180