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	hartrees
Energy at 0K	-267.043892
Energy at 298.15K	-267.047945
HF Energy	-267.043892
Nuclear repulsion energy	151.938299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3639	17.92
2	A	3101	3057	10.91
3	A	1471	1451	23.88
4	A	1266	1248	0.00
5	A	1195	1178	26.63
6	A	921	908	84.06
7	A	901	889	8.99
8	A	538	531	95.16
9	A	498	491	0.42
10	A	322	318	13.73
11	A	118	117	0.02
12	B	3692	3640	24.05
13	B	3099	3056	20.38
14	B	1990	1962	359.59
15	B	1375	1356	72.77
16	B	1241	1224	1.75
17	B	1058	1043	527.95
18	B	842	830	15.25
19	B	614	605	44.91
20	B	505	498	79.83
21	B	143	141	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.322
C2	0.000	1.312	0.359
C3	0.000	-1.312	0.359
O4	0.781	2.155	-0.398
O5	-0.781	-2.155	-0.398
H6	-0.648	1.892	1.015
H7	0.648	-1.892	1.015
H8	1.353	1.602	-0.952
H9	-1.353	-1.602	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3127	1.3127	2.4025	2.4025	2.1161	2.1161	2.4532	2.4532
C2	1.3127		2.6243	1.3758	3.6336	1.0888	3.3339	1.9056	3.4697
C3	1.3127	2.6243		3.6336	1.3758	3.3339	1.0888	3.4697	1.9056
O4	2.4025	1.3758	3.6336		4.5841	2.0262	4.2883	0.9692	4.3557
O5	2.4025	3.6336	1.3758	4.5841		4.2883	2.0262	4.3557	0.9692
H6	2.1161	1.0888	3.3339	2.0262	4.2883		3.9991	2.8199	4.0706
H7	2.1161	3.3339	1.0888	4.2883	2.0262	3.9991		4.0706	2.8199
H8	2.4532	1.9056	3.4697	0.9692	4.3557	2.8199	4.0706		4.1931
H9	2.4532	3.4697	1.9056	4.3557	0.9692	4.0706	2.8199	4.1931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.751	C1	C2	H6	123.292
C1	C3	O5	126.751	C1	C3	H7	123.292
C2	C1	C3	176.708	C2	O4	H8	107.369
C3	O5	H9	107.369	O4	C2	H6	109.957
O5	C3	H7	109.957

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B97D3/cc-pVTZ

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	-0.140
2	C	-0.009
3	C	-0.009
4	O	-0.246
5	O	-0.246
6	H	0.123
7	H	0.123
8	H	0.201
9	H	0.201

	x	y	z
x	5.214	1.073	0.000
y	1.073	11.345	0.000
z	0.000	0.000	4.981

<r²>	148.382
(<r²>)^1/2	12.181