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	hartrees
Energy at 0K	-265.994978
Energy at 298.15K	-265.998879
HF Energy	-265.448892
Nuclear repulsion energy	149.049953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3481	10.14
2	A	3205	3089	7.22
3	A	1479	1425	17.01
4	A	1308	1261	1.45
5	A	1220	1176	22.04
6	A	950	915	41.09
7	A	905	873	76.11
8	A	511	492	42.66
9	A	452	435	142.08
10	A	327	315	27.68
11	A	108	105	0.54
12	B	3612	3481	23.34
13	B	3207	3090	12.27
14	B	2036	1961	176.14
15	B	1408	1357	58.19
16	B	1293	1246	17.56
17	B	1019	981	398.11
18	B	867	835	13.06
19	B	608	586	45.15
20	B	428	413	177.58
21	B	138	133	2.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.379
C2	0.000	1.329	0.380
C3	0.000	-1.329	0.380
O4	0.815	2.165	-0.430
O5	-0.815	-2.165	-0.430
H6	-0.633	1.947	1.015
H7	0.633	-1.947	1.015
H8	1.414	1.630	-0.993
H9	-1.414	-1.630	-0.993

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3291	1.3291	2.4501	2.4501	2.1443	2.1443	2.5572	2.5572
C2	1.3291		2.6581	1.4204	3.6778	1.0892	3.3969	1.9940	3.5557
C3	1.3291	2.6581		3.6778	1.4204	3.3969	1.0892	3.5557	1.9940
O4	2.4501	1.4204	3.6778		4.6259	2.0567	4.3623	0.9811	4.4371
O5	2.4501	3.6778	1.4204	4.6259		4.3623	2.0567	4.4371	0.9811
H6	2.1443	1.0892	3.3969	2.0567	4.3623		4.0955	2.8851	4.1762
H7	2.1443	3.3969	1.0892	4.3623	2.0567	4.0955		4.1762	2.8851
H8	2.5572	1.9940	3.5557	0.9811	4.4371	2.8851	4.1762		4.3167
H9	2.5572	3.5557	1.9940	4.4371	0.9811	4.1762	2.8851	4.3167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.997	C1	C2	H6	124.637
C1	C3	O5	125.997	C1	C3	H7	124.637
C2	C1	C3	179.877	C2	O4	H8	110.934
C3	O5	H9	110.934	O4	C2	H6	109.366
O5	C3	H7	109.366

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD/6-31G

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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