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	hartrees
Energy at 0K	-266.492141
Energy at 298.15K	-266.496345
HF Energy	-265.598963
Nuclear repulsion energy	152.745070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3623	40.91
2	A	3228	3049	6.22
3	A	1532	1447	29.00
4	A	1327	1253	0.66
5	A	1241	1172	32.47
6	A	961	908	76.60
7	A	949	896	9.80
8	A	557	526	103.01
9	A	519	490	6.94
10	A	345	326	16.46
11	A	127	120	0.06
12	B	3835	3622	52.10
13	B	3229	3050	8.75
14	B	2059	1945	342.69
15	B	1421	1342	73.56
16	B	1290	1218	1.23
17	B	1134	1071	487.43
18	B	889	839	10.25
19	B	634	599	46.45
20	B	517	488	96.16
21	B	157	148	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
C2	0.000	1.311	0.358
C3	0.000	-1.311	0.358
O4	0.777	2.133	-0.405
O5	-0.777	-2.133	-0.405
H6	-0.644	1.896	1.007
H7	0.644	-1.896	1.007
H8	1.342	1.566	-0.943
H9	-1.342	-1.566	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3111	1.3111	2.3901	2.3901	2.1100	2.1100	2.4297	2.4297
C2	1.3111		2.6220	1.3650	3.6125	1.0850	3.3348	1.8866	3.4311
C3	1.3111	2.6220		3.6125	1.3650	3.3348	1.0850	3.4311	1.8866
O4	2.3901	1.3650	3.6125		4.5410	2.0172	4.2717	0.9642	4.2973
O5	2.3901	3.6125	1.3650	4.5410		4.2717	2.0172	4.2973	0.9642
H6	2.1100	1.0850	3.3348	2.0172	4.2717		4.0048	2.8024	4.0345
H7	2.1100	3.3348	1.0850	4.2717	2.0172	4.0048		4.0345	2.8024
H8	2.4297	1.8866	3.4311	0.9642	4.2973	2.8024	4.0345		4.1248
H9	2.4297	3.4311	1.8866	4.2973	0.9642	4.0345	2.8024	4.1248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.520	C1	C2	H6	123.156
C1	C3	O5	126.520	C1	C3	H7	123.156
C2	C1	C3	178.524	C2	O4	H8	106.930
C3	O5	H9	106.930	O4	C2	H6	110.324
O5	C3	H7	110.324

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2/6-31G(2df,p)

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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