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	hartrees
Energy at 0K	-266.501882
Energy at 298.15K	-266.505880
HF Energy	-265.668147
Nuclear repulsion energy	152.403034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3683	31.71
2	A	3229	3081	6.70
3	A	1550	1479	26.09
4	A	1321	1261	0.14
5	A	1250	1193	26.86
6	A	966	922	94.93
7	A	943	900	8.45
8	A	520	496	29.93
9	A	453	432	78.71
10	A	330	315	29.91
11	A	118	113	0.01
12	B	3859	3683	43.24
13	B	3229	3082	8.84
14	B	2074	1979	310.90
15	B	1440	1375	71.90
16	B	1292	1234	1.16
17	B	1124	1073	522.89
18	B	861	822	13.03
19	B	641	612	51.06
20	B	418	399	108.67
21	B	142	135	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.300
C2	0.000	1.309	0.360
C3	0.000	-1.309	0.360
O4	0.776	2.153	-0.392
O5	-0.776	-2.153	-0.392
H6	-0.650	1.870	1.019
H7	0.650	-1.870	1.019
H8	1.355	1.613	-0.940
H9	-1.355	-1.613	-0.940

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3107	1.3107	2.3913	2.3913	2.1064	2.1064	2.4443	2.4443
C2	1.3107		2.6187	1.3709	3.6274	1.0827	3.3117	1.9017	3.4733
C3	1.3107	2.6187		3.6274	1.3709	3.3117	1.0827	3.4733	1.9017
O4	2.3913	1.3709	3.6274		4.5778	2.0260	4.2658	0.9632	4.3617
O5	2.3913	3.6274	1.3709	4.5778		4.2658	2.0260	4.3617	0.9632
H6	2.1064	1.0827	3.3117	2.0260	4.2658		3.9598	2.8149	4.0580
H7	2.1064	3.3117	1.0827	4.2658	2.0260	3.9598		4.0580	2.8149
H8	2.4443	1.9017	3.4733	0.9632	4.3617	2.8149	4.0580		4.2127
H9	2.4443	3.4733	1.9017	4.3617	0.9632	4.0580	2.8149	4.2127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.175	C1	C2	H6	123.030
C1	C3	O5	126.175	C1	C3	H7	123.030
C2	C1	C3	174.805	C2	O4	H8	107.850
C3	O5	H9	107.850	O4	C2	H6	110.786
O5	C3	H7	110.786

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD/TZVP

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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