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	hartrees
Energy at 0K	-265.969309
Energy at 298.15K	-265.973260
HF Energy	-265.449116
Nuclear repulsion energy	149.196206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3608	3428	15.17
2	A	3248	3086	6.91
3	A	1474	1401	15.68
4	A	1303	1238	0.95
5	A	1226	1164	28.34
6	A	976	927	42.31
7	A	906	861	85.24
8	A	514	489	65.18
9	A	479	455	122.72
10	A	335	318	20.25
11	A	103	98	0.35
12	B	3607	3427	31.27
13	B	3250	3088	14.21
14	B	2023	1922	234.52
15	B	1414	1343	47.84
16	B	1292	1227	18.27
17	B	1012	962	464.38
18	B	893	848	15.58
19	B	610	580	44.90
20	B	461	438	173.89
21	B	129	123	2.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.385
C2	0.000	1.327	0.379
C3	0.000	-1.327	0.379
O4	0.812	2.163	-0.430
O5	-0.812	-2.163	-0.430
H6	-0.629	1.949	1.009
H7	0.629	-1.949	1.009
H8	1.409	1.623	-0.995
H9	-1.409	-1.623	-0.995

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3271	1.3271	2.4501	2.4501	2.1415	2.1415	2.5538	2.5538
C2	1.3271		2.6542	1.4193	3.6739	1.0861	3.3953	1.9902	3.5464
C3	1.3271	2.6542		3.6739	1.4193	3.3953	1.0861	3.5464	1.9902
O4	2.4501	1.4193	3.6739		4.6213	2.0482	4.3611	0.9829	4.4258
O5	2.4501	3.6739	1.4193	4.6213		4.3611	2.0482	4.4258	0.9829
H6	2.1415	1.0861	3.3953	2.0482	4.3611		4.0969	2.8766	4.1698
H7	2.1415	3.3953	1.0861	4.3611	2.0482	4.0969		4.1698	2.8766
H8	2.5538	1.9902	3.5464	0.9829	4.4258	2.8766	4.1698		4.2984
H9	2.5538	3.5464	1.9902	4.4258	0.9829	4.1698	2.8766	4.2984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.247	C1	C2	H6	124.801
C1	C3	O5	126.247	C1	C3	H7	124.801
C2	C1	C3	179.550	C2	O4	H8	110.570
C3	O5	H9	110.570	O4	C2	H6	108.951
O5	C3	H7	108.951

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: MP2=FULL/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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