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	hartrees
Energy at 0K	-266.642640
Energy at 298.15K	-266.646796
HF Energy	-265.676355
Nuclear repulsion energy	152.714926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3639	38.95
2	A	3216	3027	5.92
3	A	1546	1455	32.46
4	A	1332	1254	0.12
5	A	1243	1170	26.93
6	A	965	908	91.11
7	A	949	893	2.29
8	A	539	507	59.06
9	A	493	464	44.49
10	A	339	319	22.18
11	A	129	121	0.00
12	B	3865	3638	49.81
13	B	3216	3027	7.62
14	B	2076	1954	316.94
15	B	1428	1344	77.77
16	B	1298	1222	1.06
17	B	1135	1069	501.75
18	B	880	829	11.54
19	B	641	604	47.92
20	B	466	438	97.48
21	B	159	150	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.325
C2	0.000	1.310	0.358
C3	0.000	-1.310	0.358
O4	0.778	2.140	-0.399
O5	-0.778	-2.140	-0.399
H6	-0.647	1.875	1.014
H7	0.647	-1.875	1.014
H8	1.346	1.592	-0.945
H9	-1.346	-1.592	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3107	1.3107	2.3893	2.3893	2.1002	2.1002	2.4414	2.4414
C2	1.3107		2.6205	1.3661	3.6170	1.0810	3.3163	1.8948	3.4546
C3	1.3107	2.6205		3.6170	1.3661	3.3163	1.0810	3.4546	1.8948
O4	2.3893	1.3661	3.6170		4.5542	2.0239	4.2589	0.9605	4.3289
O5	2.3893	3.6170	1.3661	4.5542		4.2589	2.0239	4.3289	0.9605
H6	2.1002	1.0810	3.3163	2.0239	4.2589		3.9677	2.8094	4.0437
H7	2.1002	3.3163	1.0810	4.2589	2.0239	3.9677		4.0437	2.8094
H8	2.4414	1.8948	3.4546	0.9605	4.3289	2.8094	4.0437		4.1700
H9	2.4414	3.4546	1.8948	4.3289	0.9605	4.0437	2.8094	4.1700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.394	C1	C2	H6	122.543
C1	C3	O5	126.394	C1	C3	H7	122.543
C2	C1	C3	177.112	C2	O4	H8	107.792
C3	O5	H9	107.792	O4	C2	H6	111.062
O5	C3	H7	111.062

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD/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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