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	hartrees
Energy at 0K	-264.598488
Energy at 298.15K	-264.602555
HF Energy	-264.085146
Nuclear repulsion energy	149.805830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3322	7.41
2	A	3223	3055	8.03
3	A	1495	1417	15.56
4	A	1342	1272	0.95
5	A	1240	1175	29.47
6	A	998	946	32.80
7	A	900	854	82.11
8	A	546	518	95.09
9	A	510	484	82.88
10	A	344	326	14.56
11	A	103	97	0.00
12	B	3504	3322	20.34
13	B	3224	3057	18.97
14	B	2029	1923	228.61
15	B	1437	1362	51.64
16	B	1331	1262	15.65
17	B	1023	970	411.05
18	B	920	872	11.49
19	B	626	593	53.76
20	B	499	473	153.10
21	B	129	123	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.408
C2	0.000	1.316	0.374
C3	0.000	-1.316	0.374
O4	0.799	2.157	-0.435
O5	-0.799	-2.157	-0.435
H6	-0.633	1.935	1.002
H7	0.633	-1.935	1.002
H8	1.390	1.584	-0.992
H9	-1.390	-1.584	-0.992

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3169	1.3169	2.4498	2.4498	2.1205	2.1205	2.5302	2.5302
C2	1.3169		2.6330	1.4142	3.6550	1.0845	3.3711	1.9680	3.4945
C3	1.3169	2.6330		3.6550	1.4142	3.3711	1.0845	3.4945	1.9680
O4	2.4498	1.4142	3.6550		4.6005	2.0404	4.3399	0.9948	4.3699
O5	2.4498	3.6550	1.4142	4.6005		4.3399	2.0404	4.3699	0.9948
H6	2.1205	1.0845	3.3711	2.0404	4.3399		4.0712	2.8625	4.1145
H7	2.1205	3.3711	1.0845	4.3399	2.0404	4.0712		4.1145	2.8625
H8	2.5302	1.9680	3.4945	0.9948	4.3699	2.8625	4.1145		4.2147
H9	2.5302	3.4945	1.9680	4.3699	0.9948	4.1145	2.8625	4.2147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.499	C1	C2	H6	123.722
C1	C3	O5	127.499	C1	C3	H7	123.722
C2	C1	C3	177.082	C2	O4	H8	108.301
C3	O5	H9	108.301	O4	C2	H6	108.775
O5	C3	H7	108.775

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/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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