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	hartrees
Energy at 0K	-266.809816
Energy at 298.15K	-266.813894
HF Energy	-266.809816
Nuclear repulsion energy	151.082542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3585	14.73
2	A	3083	3065	10.25
3	A	1472	1463	25.69
4	A	1274	1266	0.40
5	A	1178	1171	25.67
6	A	924	919	68.39
7	A	889	884	17.52
8	A	562	559	95.93
9	A	491	488	5.58
10	A	324	322	10.00
11	A	121	120	0.07
12	B	3608	3587	19.60
13	B	3081	3063	20.39
14	B	2005	1994	347.00
15	B	1354	1346	73.90
16	B	1226	1219	6.11
17	B	1093	1086	478.13
18	B	833	828	16.64
19	B	596	593	51.41
20	B	543	540	75.92
21	B	144	143	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.321
C2	0.000	1.325	0.357
C3	0.000	-1.325	0.357
O4	0.776	2.173	-0.397
O5	-0.776	-2.173	-0.397
H6	-0.658	1.912	1.021
H7	0.658	-1.912	1.021
H8	1.349	1.600	-0.951
H9	-1.349	-1.600	-0.951

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3255	1.3255	2.4164	2.4164	2.1399	2.1399	2.4492	2.4492
C2	1.3255		2.6500	1.3743	3.6612	1.1042	3.3695	1.8987	3.4766
C3	1.3255	2.6500		3.6612	1.3743	3.3695	1.1042	3.4766	1.8987
O4	2.4164	1.3743	3.6612		4.6146	2.0334	4.3257	0.9813	4.3658
O5	2.4164	3.6612	1.3743	4.6146		4.3257	2.0334	4.3658	0.9813
H6	2.1399	1.1042	3.3695	2.0334	4.3257		4.0442	2.8309	4.0871
H7	2.1399	3.3695	1.1042	4.3257	2.0334	4.0442		4.0871	2.8309
H8	2.4492	1.8987	3.4766	0.9813	4.3658	2.8309	4.0871		4.1863
H9	2.4492	3.4766	1.8987	4.3658	0.9813	4.0871	2.8309	4.1863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	127.017	C1	C2	H6	123.204
C1	C3	O5	127.017	C1	C3	H7	123.204
C2	C1	C3	176.937	C2	O4	H8	106.216
C3	O5	H9	106.216	O4	C2	H6	109.777
O5	C3	H7	109.777

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.091
2	C	-0.094
3	C	-0.094
4	O	-0.133
5	O	-0.133
6	H	0.042
7	H	0.042
8	H	0.140
9	H	0.140

	x	y	z
x	4.444	1.029	0.000
y	1.029	10.705	0.000
z	0.000	0.000	4.208

<r²>	149.739
(<r²>)^1/2	12.237