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	hartrees
Energy at 0K	-265.309781
Energy at 298.15K	-265.313971
HF Energy	-265.309781
Nuclear repulsion energy	151.118733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3410	8.10
2	A	3203	3074	7.33
3	A	1506	1446	20.02
4	A	1347	1293	0.04
5	A	1245	1195	25.74
6	A	983	944	35.99
7	A	924	886	75.75
8	A	566	543	180.62
9	A	518	497	1.68
10	A	342	328	15.41
11	A	121	116	0.00
12	B	3553	3410	16.92
13	B	3202	3073	17.86
14	B	2097	2013	288.04
15	B	1416	1359	66.55
16	B	1315	1262	4.77
17	B	1066	1023	470.00
18	B	913	877	13.92
19	B	624	599	74.99
20	B	538	516	140.76
21	B	155	149	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.350
C2	0.000	1.307	0.362
C3	0.000	-1.307	0.362
O4	0.779	2.165	-0.406
O5	-0.779	-2.165	-0.406
H6	-0.645	1.893	1.010
H7	0.645	-1.893	1.010
H8	1.382	1.626	-0.980
H9	-1.382	-1.626	-0.980

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3073	1.3073	2.4221	2.4221	2.1060	2.1060	2.5145	2.5145
C2	1.3073		2.6144	1.3899	3.6404	1.0861	3.3285	1.9522	3.5088
C3	1.3073	2.6144		3.6404	1.3899	3.3285	1.0861	3.5088	1.9522
O4	2.4221	1.3899	3.6404		4.6017	2.0263	4.3006	0.9920	4.4008
O5	2.4221	3.6404	1.3899	4.6017		4.3006	2.0263	4.4008	0.9920
H6	2.1060	1.0861	3.3285	2.0263	4.3006		3.9999	2.8529	4.1094
H7	2.1060	3.3285	1.0861	4.3006	2.0263	3.9999		4.1094	2.8529
H8	2.5145	1.9522	3.5088	0.9920	4.4008	2.8529	4.1094		4.2676
H9	2.5145	3.5088	1.9522	4.4008	0.9920	4.1094	2.8529	4.2676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.768	C1	C2	H6	123.003
C1	C3	O5	127.768	C1	C3	H7	123.003
C2	C1	C3	179.018	C2	O4	H8	108.939
C3	O5	H9	108.939	O4	C2	H6	109.229
O5	C3	H7	109.229

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBE1PBE/3-21G*

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	-0.072
2	C	-0.045
3	C	-0.045
4	O	-0.548
5	O	-0.548
6	H	0.256
7	H	0.256
8	H	0.373
9	H	0.373

	x	y	z
x	3.377	0.913	0.000
y	0.913	9.422	0.000
z	0.000	0.000	3.179

<r²>	149.525
(<r²>)^1/2	12.228