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	hartrees
Energy at 0K	-262.134053
Energy at 298.15K	-262.137955
HF Energy	-262.134053
Nuclear repulsion energy	150.061732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3276	1.66
2	A	3364	3012	0.02
3	A	1621	1452	11.39
4	A	1434	1284	0.21
5	A	1241	1111	14.31
6	A	974	872	47.10
7	A	960	860	7.07
8	A	606	542	72.46
9	A	519	464	4.30
10	A	326	292	5.79
11	A	123	110	0.00
12	B	3658	3276	45.63
13	B	3365	3014	3.77
14	B	2145	1921	315.44
15	B	1495	1339	61.52
16	B	1357	1216	18.29
17	B	1161	1039	147.45
18	B	889	796	22.19
19	B	601	538	85.17
20	B	591	529	1.26
21	B	160	143	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.386
C2	0.000	1.320	0.376
C3	0.000	-1.320	0.376
O4	0.810	2.138	-0.434
O5	-0.810	-2.138	-0.434
H6	-0.647	1.954	1.013
H7	0.647	-1.954	1.013
H8	1.363	1.438	-0.952
H9	-1.363	-1.438	-0.952

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3197	1.3197	2.4288	2.4288	2.1512	2.1512	2.3912	2.3912
C2	1.3197		2.6394	1.4073	3.6421	1.1075	3.3969	1.9068	3.3505
C3	1.3197	2.6394		3.6421	1.4073	3.3969	1.1075	3.3505	1.9068
O4	2.4288	1.4073	3.6421		4.5719	2.0615	4.3427	1.0319	4.2161
O5	2.4288	3.6421	1.4073	4.5719		4.3427	2.0615	4.2161	1.0319
H6	2.1512	1.1075	3.3969	2.0615	4.3427		4.1157	2.8582	3.9846
H7	2.1512	3.3969	1.1075	4.3427	2.0615	4.1157		3.9846	2.8582
H8	2.3912	1.9068	3.3505	1.0319	4.2161	2.8582	3.9846		3.9629
H9	2.3912	3.3505	1.9068	4.2161	1.0319	3.9846	2.8582	3.9629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.870	C1	C2	H6	124.585
C1	C3	O5	125.870	C1	C3	H7	124.585
C2	C1	C3	179.058	C2	O4	H8	101.732
C3	O5	H9	101.732	O4	C2	H6	109.545
O5	C3	H7	109.545

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: LSDA/STO-3G

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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Number	Element	Mulliken
1	C	-0.139
2	C	-0.060
3	C	-0.060
4	O	-0.191
5	O	-0.191
6	H	0.105
7	H	0.105
8	H	0.215
9	H	0.215

	x	y	z
x	2.313	0.886	0.000
y	0.886	7.214	0.000
z	0.000	0.000	2.098

<r²>	146.728
(<r²>)^1/2	12.113