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	hartrees
Energy at 0K	-50.415958
Energy at 298.15K	-50.419666
HF Energy	-49.960555
Nuclear repulsion energy	79.065620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3538	18.28
2	A	3231	3122	10.25
3	A	1435	1387	15.16
4	A	1255	1213	0.00
5	A	1183	1143	25.44
6	A	911	881	128.17
7	A	886	856	20.43
8	A	476	460	189.19
9	A	442	427	9.35
10	A	311	301	11.01
11	A	102	98	0.07
12	B	3661	3538	40.61
13	B	3231	3123	12.43
14	B	1967	1901	272.13
15	B	1377	1331	64.58
16	B	1232	1190	8.41
17	B	994	960	527.16
18	B	807	779	33.13
19	B	556	537	41.48
20	B	459	443	194.59
21	B	101	97	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.275
C2	0.000	1.364	0.382
C3	0.000	-1.364	0.382
O4	0.814	2.255	-0.398
O5	-0.814	-2.255	-0.398
H6	-0.648	1.942	1.052
H7	0.648	-1.942	1.052
H8	1.423	1.748	-0.991
H9	-1.423	-1.748	-0.991

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3684	1.3684	2.4901	2.4901	2.1896	2.1896	2.5850	2.5850
C2	1.3684		2.7283	1.4371	3.7909	1.0963	3.4347	2.0145	3.6874
C3	1.3684	2.7283		3.7909	1.4371	3.4347	1.0963	3.6874	2.0145
O4	2.4901	1.4371	3.7909		4.7952	2.0826	4.4434	0.9898	4.6241
O5	2.4901	3.7909	1.4371	4.7952		4.4434	2.0826	4.6241	0.9898
H6	2.1896	1.0963	3.4347	2.0826	4.4434		4.0938	2.9154	4.2884
H7	2.1896	3.4347	1.0963	4.4434	2.0826	4.0938		4.2884	2.9154
H8	2.5850	2.0145	3.6874	0.9898	4.6241	2.9154	4.2884		4.5082
H9	2.5850	3.6874	2.0145	4.6241	0.9898	4.2884	2.9154	4.5082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.124	C1	C2	H6	124.984
C1	C3	O5	125.124	C1	C3	H7	124.984
C2	C1	C3	170.973	C2	O4	H8	110.867
C3	O5	H9	110.867	O4	C2	H6	109.858
O5	C3	H7	109.858

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/CEP-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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