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	hartrees
Energy at 0K	-50.487223
Energy at 298.15K	-50.491191
HF Energy	-49.981747
Nuclear repulsion energy	79.896058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3516	16.56
2	A	3187	3111	7.56
3	A	1437	1403	15.06
4	A	1261	1231	0.24
5	A	1185	1156	29.37
6	A	937	915	65.06
7	A	882	861	68.66
8	A	481	469	89.89
9	A	457	446	78.94
10	A	326	318	20.40
11	A	133	130	0.28
12	B	3601	3515	43.02
13	B	3189	3113	11.56
14	B	1950	1903	284.16
15	B	1386	1353	56.01
16	B	1245	1216	8.02
17	B	989	965	514.27
18	B	839	819	22.66
19	B	585	571	50.96
20	B	441	431	153.37
21	B	166	162	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.333
C2	0.000	1.341	0.382
C3	0.000	-1.341	0.382
O4	0.822	2.203	-0.417
O5	-0.822	-2.203	-0.417
H6	-0.636	1.943	1.030
H7	0.636	-1.943	1.030
H8	1.422	1.672	-0.992
H9	-1.422	-1.672	-0.992

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3417	1.3417	2.4680	2.4680	2.1603	2.1603	2.5635	2.5635
C2	1.3417		2.6815	1.4346	3.7245	1.0896	3.4072	2.0050	3.6036
C3	1.3417	2.6815		3.7245	1.4346	3.4072	1.0896	3.6036	2.0050
O4	2.4680	1.4346	3.7245		4.7028	2.0708	4.3951	0.9861	4.5145
O5	2.4680	3.7245	1.4346	4.7028		4.3951	2.0708	4.5145	0.9861
H6	2.1603	1.0896	3.4072	2.0708	4.3951		4.0896	2.8979	4.2157
H7	2.1603	3.4072	1.0896	4.3951	2.0708	4.0896		4.2157	2.8979
H8	2.5635	2.0050	3.6036	0.9861	4.5145	2.8979	4.2157		4.3894
H9	2.5635	3.6036	2.0050	4.5145	0.9861	4.2157	2.8979	4.3894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.449	C1	C2	H6	125.062
C1	C3	O5	125.449	C1	C3	H7	125.062
C2	C1	C3	175.771	C2	O4	H8	110.472
C3	O5	H9	110.472	O4	C2	H6	109.485
O5	C3	H7	109.485

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/CEP-121G

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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