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	hartrees
Energy at 0K	-266.365108
Energy at 298.15K	-266.369199
HF Energy	-265.577169
Nuclear repulsion energy	151.929414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3882	3655	27.28
2	A	3259	3068	10.23
3	A	1561	1470	28.76
4	A	1334	1255	0.06
5	A	1253	1180	27.41
6	A	969	913	90.25
7	A	944	888	3.69
8	A	525	494	73.99
9	A	497	468	58.56
10	A	337	317	20.41
11	A	121	114	0.08
12	B	3882	3654	36.45
13	B	3260	3069	15.96
14	B	2089	1967	286.27
15	B	1439	1355	91.79
16	B	1304	1228	0.51
17	B	1135	1069	485.36
18	B	868	817	9.49
19	B	631	594	44.97
20	B	474	446	125.75
21	B	149	141	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.325
C2	0.000	1.316	0.363
C3	0.000	-1.316	0.363
O4	0.782	2.151	-0.402
O5	-0.782	-2.151	-0.402
H6	-0.645	1.891	1.016
H7	0.645	-1.891	1.016
H8	1.353	1.598	-0.949
H9	-1.353	-1.598	-0.949

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3169	1.3169	2.4011	2.4011	2.1136	2.1136	2.4505	2.4505
C2	1.3169		2.6328	1.3755	3.6354	1.0827	3.3357	1.9050	3.4700
C3	1.3169	2.6328		3.6354	1.3755	3.3357	1.0827	3.4700	1.9050
O4	2.4011	1.3755	3.6354		4.5764	2.0283	4.2850	0.9647	4.3476
O5	2.4011	3.6354	1.3755	4.5764		4.2850	2.0283	4.3476	0.9647
H6	2.1136	1.0827	3.3357	2.0283	4.2850		3.9949	2.8172	4.0656
H7	2.1136	3.3357	1.0827	4.2850	2.0283	3.9949		4.0656	2.8172
H8	2.4505	1.9050	3.4700	0.9647	4.3476	2.8172	4.0656		4.1864
H9	2.4505	3.4700	1.9050	4.3476	0.9647	4.0656	2.8172	4.1864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.184	C1	C2	H6	123.180
C1	C3	O5	126.184	C1	C3	H7	123.180
C2	C1	C3	176.739	C2	O4	H8	107.685
C3	O5	H9	107.685	O4	C2	H6	110.634
O5	C3	H7	110.634

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: QCISD/6-31G**

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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