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	hartrees
Energy at 0K	-264.598488
Energy at 298.15K	-264.602566
HF Energy	-264.085146
Nuclear repulsion energy	149.805829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3346	7.41
2	A	3223	3077	8.03
3	A	1495	1427	15.56
4	A	1342	1281	0.95
5	A	1240	1183	29.47
6	A	998	953	32.80
7	A	900	860	82.11
8	A	546	522	95.09
9	A	510	487	82.88
10	A	344	329	14.56
11	A	103	98	0.00
12	B	3504	3345	20.34
13	B	3224	3079	18.97
14	B	2029	1937	228.61
15	B	1437	1372	51.64
16	B	1331	1271	15.65
17	B	1023	977	411.05
18	B	920	878	11.49
19	B	626	597	53.76
20	B	499	477	153.10
21	B	129	124	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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