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	hartrees
Energy at 0K	-265.994414
Energy at 298.15K	-265.998405
HF Energy	-265.497192
Nuclear repulsion energy	147.795083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3638	3504	21.36
2	A	3236	3116	8.70
3	A	1442	1389	14.71
4	A	1271	1224	0.00
5	A	1198	1154	32.13
6	A	942	907	55.48
7	A	885	852	81.51
8	A	513	494	154.56
9	A	476	458	35.76
10	A	331	319	21.99
11	A	128	124	0.19
12	B	3637	3503	43.70
13	B	3238	3118	10.00
14	B	1984	1910	271.68
15	B	1392	1341	54.99
16	B	1253	1207	14.02
17	B	990	953	518.68
18	B	849	818	19.88
19	B	601	579	61.01
20	B	474	456	169.71
21	B	159	153	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.335
C2	0.000	1.340	0.379
C3	0.000	-1.340	0.379
O4	0.816	2.207	-0.413
O5	-0.816	-2.207	-0.413
H6	-0.636	1.944	1.027
H7	0.636	-1.944	1.027
H8	1.426	1.696	-0.997
H9	-1.426	-1.696	-0.997

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3408	1.3408	2.4690	2.4690	2.1589	2.1589	2.5852	2.5852
C2	1.3408		2.6801	1.4300	3.7249	1.0902	3.4069	2.0131	3.6256
C3	1.3408	2.6801		3.7249	1.4300	3.4069	1.0902	3.6256	2.0131
O4	2.4690	1.4300	3.7249		4.7058	2.0619	4.3970	0.9866	4.5388
O5	2.4690	3.7249	1.4300	4.7058		4.3970	2.0619	4.5388	0.9866
H6	2.1589	1.0902	3.4069	2.0619	4.3970		4.0902	2.8996	4.2386
H7	2.1589	3.4069	1.0902	4.3970	2.0619	4.0902		4.2386	2.8996
H8	2.5852	2.0131	3.6256	0.9866	4.5388	2.8996	4.2386		4.4320
H9	2.5852	3.6256	2.0131	4.5388	0.9866	4.2386	2.8996	4.4320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.990	C1	C2	H6	124.952
C1	C3	O5	125.990	C1	C3	H7	124.952
C2	C1	C3	176.226	C2	O4	H8	111.504
C3	O5	H9	111.504	O4	C2	H6	109.056
O5	C3	H7	109.056

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/LANL2DZ

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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