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	hartrees
Energy at 0K	-265.500980
Energy at 298.15K	-265.505185
HF Energy	-265.500980
Nuclear repulsion energy	151.320656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3402	7.53
2	A	3213	3074	7.55
3	A	1506	1441	19.91
4	A	1341	1283	0.03
5	A	1244	1190	25.24
6	A	984	941	33.90
7	A	923	883	78.81
8	A	565	540	179.53
9	A	516	494	2.43
10	A	343	328	15.45
11	A	123	118	0.00
12	B	3556	3402	16.31
13	B	3212	3073	17.84
14	B	2100	2009	285.90
15	B	1415	1354	64.75
16	B	1312	1255	5.57
17	B	1061	1015	474.46
18	B	913	874	13.14
19	B	623	596	74.94
20	B	536	513	140.86
21	B	157	150	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.349
C2	0.000	1.304	0.361
C3	0.000	-1.304	0.361
O4	0.780	2.161	-0.406
O5	-0.780	-2.161	-0.406
H6	-0.641	1.891	1.009
H7	0.641	-1.891	1.009
H8	1.383	1.625	-0.979
H9	-1.383	-1.625	-0.979

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3044	1.3044	2.4187	2.4187	2.1023	2.1023	2.5133	2.5133
C2	1.3044		2.6086	1.3898	3.6343	1.0831	3.3222	1.9524	3.5055
C3	1.3044	2.6086		3.6343	1.3898	3.3222	1.0831	3.5055	1.9524
O4	2.4187	1.3898	3.6343		4.5958	2.0228	4.2941	0.9901	4.3980
O5	2.4187	3.6343	1.3898	4.5958		4.2941	2.0228	4.3980	0.9901
H6	2.1023	1.0831	3.3222	2.0228	4.2941		3.9924	2.8489	4.1060
H7	2.1023	3.3222	1.0831	4.2941	2.0228	3.9924		4.1060	2.8489
H8	2.5133	1.9524	3.5055	0.9901	4.3980	2.8489	4.1060		4.2673
H9	2.5133	3.5055	1.9524	4.3980	0.9901	4.1060	2.8489	4.2673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.703	C1	C2	H6	123.155
C1	C3	O5	127.703	C1	C3	H7	123.155
C2	C1	C3	178.932	C2	O4	H8	109.088
C3	O5	H9	109.088	O4	C2	H6	109.142
O5	C3	H7	109.142

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B1B95/3-21G

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	-0.070
2	C	-0.038
3	C	-0.038
4	O	-0.547
5	O	-0.547
6	H	0.249
7	H	0.249
8	H	0.371
9	H	0.371

	x	y	z
x	3.368	0.909	0.000
y	0.909	9.372	0.000
z	0.000	0.000	3.170

<r²>	149.121
(<r²>)^1/2	12.212