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	hartrees
Energy at 0K	-264.589790
Energy at 298.15K	-264.593864
HF Energy	-264.085069
Nuclear repulsion energy	149.792430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3504	3344	7.39
2	A	3223	3076	8.05
3	A	1494	1426	15.67
4	A	1342	1280	0.96
5	A	1239	1183	29.56
6	A	997	952	32.97
7	A	900	859	81.94
8	A	546	521	94.03
9	A	510	487	83.99
10	A	344	328	14.48
11	A	102	97	0.00
12	B	3503	3344	20.26
13	B	3224	3077	19.07
14	B	2028	1936	228.48
15	B	1437	1371	51.83
16	B	1331	1270	15.62
17	B	1023	976	410.05
18	B	919	878	11.55
19	B	625	596	53.55
20	B	499	476	153.12
21	B	128	123	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.410
C2	0.000	1.317	0.375
C3	0.000	-1.317	0.375
O4	0.799	2.156	-0.436
O5	-0.799	-2.156	-0.436
H6	-0.632	1.936	1.001
H7	0.632	-1.936	1.001
H8	1.391	1.581	-0.993
H9	-1.391	-1.581	-0.993

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3171	1.3171	2.4502	2.4502	2.1208	2.1208	2.5303	2.5303
C2	1.3171		2.6333	1.4145	3.6546	1.0846	3.3723	1.9681	3.4932
C3	1.3171	2.6333		3.6546	1.4145	3.3723	1.0846	3.4932	1.9681
O4	2.4502	1.4145	3.6546		4.5990	2.0408	4.3404	0.9949	4.3675
O5	2.4502	3.6546	1.4145	4.5990		4.3404	2.0408	4.3675	0.9949
H6	2.1208	1.0846	3.3723	2.0408	4.3404		4.0734	2.8627	4.1138
H7	2.1208	3.3723	1.0846	4.3404	2.0408	4.0734		4.1138	2.8627
H8	2.5303	1.9681	3.4932	0.9949	4.3675	2.8627	4.1138		4.2116
H9	2.5303	3.4932	1.9681	4.3675	0.9949	4.1138	2.8627	4.2116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.490	C1	C2	H6	123.730
C1	C3	O5	127.490	C1	C3	H7	123.730
C2	C1	C3	176.922	C2	O4	H8	108.287
C3	O5	H9	108.287	O4	C2	H6	108.775
O5	C3	H7	108.775

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/3-21G

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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