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	hartrees
Energy at 0K	-267.039485
Energy at 298.15K	-267.043540
HF Energy	-267.039485
Nuclear repulsion energy	150.518202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3572	10.56
2	A	3066	3071	12.01
3	A	1460	1463	22.72
4	A	1258	1260	0.04
5	A	1178	1180	24.82
6	A	913	914	75.20
7	A	886	888	11.18
8	A	552	553	94.72
9	A	489	490	3.02
10	A	320	321	10.07
11	A	122	122	0.01
12	B	3568	3573	14.70
13	B	3065	3070	24.80
14	B	1981	1984	340.52
15	B	1359	1361	77.74
16	B	1225	1227	1.16
17	B	1058	1059	473.70
18	B	830	831	15.26
19	B	595	596	46.99
20	B	533	533	72.94
21	B	147	147	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.331
C2	0.000	1.326	0.360
C3	0.000	-1.326	0.360
O4	0.784	2.177	-0.402
O5	-0.784	-2.177	-0.402
H6	-0.654	1.922	1.020
H7	0.654	-1.922	1.020
H8	1.362	1.607	-0.957
H9	-1.362	-1.607	-0.957

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3262	1.3262	2.4269	2.4269	2.1434	2.1434	2.4687	2.4687
C2	1.3262		2.6517	1.3854	3.6693	1.1034	3.3776	1.9151	3.4914
C3	1.3262	2.6517		3.6693	1.3854	3.3776	1.1034	3.4914	1.9151
O4	2.4269	1.3854	3.6693		4.6275	2.0380	4.3398	0.9831	4.3851
O5	2.4269	3.6693	1.3854	4.6275		4.3398	2.0380	4.3851	0.9831
H6	2.1434	1.1034	3.3776	2.0380	4.3398		4.0594	2.8404	4.1060
H7	2.1434	3.3776	1.1034	4.3398	2.0380	4.0594		4.1060	2.8404
H8	2.4687	1.9151	3.4914	0.9831	4.3851	2.8404	4.1060		4.2124
H9	2.4687	3.4914	1.9151	4.3851	0.9831	4.1060	2.8404	4.2124

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.012	C1	C2	H6	123.568
C1	C3	O5	127.012	C1	C3	H7	123.568
C2	C1	C3	177.475	C2	O4	H8	106.676
C3	O5	H9	106.676	O4	C2	H6	109.420
O5	C3	H7	109.420

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: BLYP/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	0.137
2	C	-0.085
3	C	-0.085
4	O	-0.130
5	O	-0.130
6	H	0.016
7	H	0.016
8	H	0.130
9	H	0.130

	x	y	z
x	4.487	1.061	0.000
y	1.061	10.793	0.000
z	0.000	0.000	4.235

<r²>	150.679
(<r²>)^1/2	12.275