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	hartrees
Energy at 0K	-267.136455
Energy at 298.15K	-267.140476
HF Energy	-267.136455
Nuclear repulsion energy	150.988846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3612	3603	15.82
2	A	3085	3077	8.36
3	A	1455	1451	17.49
4	A	1238	1235	0.25
5	A	1185	1182	26.25
6	A	908	906	96.53
7	A	894	891	5.72
8	A	528	526	106.06
9	A	489	488	0.33
10	A	323	322	12.15
11	A	121	121	0.00
12	B	3613	3604	21.47
13	B	3083	3075	15.16
14	B	1968	1963	361.02
15	B	1368	1365	62.89
16	B	1224	1221	5.81
17	B	1022	1020	547.23
18	B	835	832	17.79
19	B	607	605	48.02
20	B	500	499	86.50
21	B	148	148	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.315	0.361
C3	0.000	-1.315	0.361
O4	0.785	2.174	-0.396
O5	-0.785	-2.174	-0.396
H6	-0.647	1.897	1.019
H7	0.647	-1.897	1.019
H8	1.367	1.631	-0.964
H9	-1.367	-1.631	-0.964

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3158	1.3158	2.4181	2.4181	2.1247	2.1247	2.4833	2.4833
C2	1.3158		2.6300	1.3881	3.6553	1.0913	3.3424	1.9302	3.5080
C3	1.3158	2.6300		3.6553	1.3881	3.3424	1.0913	3.5080	1.9302
O4	2.4181	1.3881	3.6553		4.6222	2.0322	4.3124	0.9779	4.4079
O5	2.4181	3.6553	1.3881	4.6222		4.3124	2.0322	4.4079	0.9779
H6	2.1247	1.0913	3.3424	2.0322	4.3124		4.0095	2.8394	4.1114
H7	2.1247	3.3424	1.0913	4.3124	2.0322	4.0095		4.1114	2.8394
H8	2.4833	1.9302	3.5080	0.9779	4.4079	2.8394	4.1114		4.2563
H9	2.4833	3.5080	1.9302	4.4079	0.9779	4.1114	2.8394	4.2563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.817	C1	C2	H6	123.668
C1	C3	O5	126.817	C1	C3	H7	123.668
C2	C1	C3	175.998	C2	O4	H8	108.076
C3	O5	H9	108.076	O4	C2	H6	109.513
O5	C3	H7	109.513

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: BLYP/TZVP

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	-0.191
2	C	-0.002
3	C	-0.002
4	O	-0.295
5	O	-0.295
6	H	0.135
7	H	0.135
8	H	0.257
9	H	0.257

	x	y	z
x	5.315	1.174	0.000
y	1.174	11.697	0.000
z	0.000	0.000	5.049

<r²>	150.878
(<r²>)^1/2	12.283