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	hartrees
Energy at 0K	-263.445822
Energy at 298.15K	-263.449526
HF Energy	-263.445822
Nuclear repulsion energy	147.661635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3238	10.71
2	A	3276	3031	0.69
3	A	1586	1467	10.92
4	A	1388	1284	0.00
5	A	1210	1120	9.06
6	A	935	865	47.28
7	A	918	849	0.40
8	A	544	503	57.18
9	A	502	465	5.43
10	A	314	291	4.21
11	A	116	107	0.00
12	B	3500	3238	53.39
13	B	3278	3033	0.11
14	B	2055	1901	297.61
15	B	1492	1381	60.29
16	B	1329	1229	11.04
17	B	1082	1001	138.26
18	B	842	779	18.60
19	B	578	534	12.17
20	B	538	498	54.86
21	B	152	141	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.405
C2	0.000	1.332	0.385
C3	0.000	-1.332	0.385
O4	0.829	2.171	-0.446
O5	-0.829	-2.171	-0.446
H6	-0.646	1.977	1.023
H7	0.646	-1.977	1.023
H8	1.388	1.464	-0.974
H9	-1.388	-1.464	-0.974

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3319	1.3319	2.4750	2.4750	2.1700	2.1700	2.4433	2.4433
C2	1.3319		2.6635	1.4430	3.6945	1.1142	3.4313	1.9467	3.4040
C3	1.3319	2.6635		3.6945	1.4430	3.4313	1.1142	3.4040	1.9467
O4	2.4750	1.4430	3.6945		4.6484	2.0909	4.4048	1.0449	4.2904
O5	2.4750	3.6945	1.4430	4.6484		4.4048	2.0909	4.2904	1.0449
H6	2.1700	1.1142	3.4313	2.0909	4.4048		4.1599	2.8964	4.0472
H7	2.1700	3.4313	1.1142	4.4048	2.0909	4.1599		4.0472	2.8964
H8	2.4433	1.9467	3.4040	1.0449	4.2904	2.8964	4.0472		4.0343
H9	2.4433	3.4040	1.9467	4.2904	1.0449	4.0472	2.8964	4.0343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.188	C1	C2	H6	124.787
C1	C3	O5	126.188	C1	C3	H7	124.787
C2	C1	C3	178.275	C2	O4	H8	101.782
C3	O5	H9	101.782	O4	C2	H6	109.024
O5	C3	H7	109.024

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: BLYP/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	-0.124
2	C	-0.029
3	C	-0.029
4	O	-0.180
5	O	-0.180
6	H	0.083
7	H	0.083
8	H	0.188
9	H	0.188

	x	y	z
x	2.445	0.942	0.000
y	0.942	7.610	0.000
z	0.000	0.000	2.229

<r²>	151.049
(<r²>)^1/2	12.290