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	hartrees
Energy at 0K	-265.701729
Energy at 298.15K	-265.705871
HF Energy	-265.701729
Nuclear repulsion energy	152.713016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3605	17.75
2	A	3093	3035	7.91
3	A	1504	1476	28.51
4	A	1289	1265	0.95
5	A	1187	1164	30.90
6	A	944	926	64.00
7	A	901	884	25.50
8	A	578	567	120.34
9	A	504	494	3.31
10	A	327	321	13.83
11	A	127	124	0.02
12	B	3676	3607	23.62
13	B	3092	3034	13.75
14	B	2052	2013	349.76
15	B	1345	1320	66.45
16	B	1247	1224	38.51
17	B	1131	1110	496.30
18	B	847	832	15.06
19	B	610	598	71.54
20	B	553	543	87.88
21	B	154	151	1.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.318
C2	0.000	1.313	0.353
C3	0.000	-1.313	0.353
O4	0.768	2.143	-0.393
O5	-0.768	-2.143	-0.393
H6	-0.657	1.895	1.014
H7	0.657	-1.895	1.014
H8	1.346	1.577	-0.945
H9	-1.346	-1.577	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3138	1.3138	2.3849	2.3849	2.1235	2.1235	2.4274	2.4274
C2	1.3138		2.6268	1.3544	3.6184	1.0991	3.3414	1.8880	3.4422
C3	1.3138	2.6268		3.6184	1.3544	3.3414	1.0991	3.4422	1.8880
O4	2.3849	1.3544	3.6184		4.5529	2.0182	4.2779	0.9791	4.3139
O5	2.3849	3.6184	1.3544	4.5529		4.2779	2.0182	4.3139	0.9791
H6	2.1235	1.0991	3.3414	2.0182	4.2779		4.0122	2.8199	4.0457
H7	2.1235	3.3414	1.0991	4.2779	2.0182	4.0122		4.0457	2.8199
H8	2.4274	1.8880	3.4422	0.9791	4.3139	2.8199	4.0457		4.1462
H9	2.4274	3.4422	1.8880	4.3139	0.9791	4.0457	2.8199	4.1462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.701	C1	C2	H6	123.042
C1	C3	O5	126.701	C1	C3	H7	123.042
C2	C1	C3	176.948	C2	O4	H8	106.908
C3	O5	H9	106.908	O4	C2	H6	110.255
O5	C3	H7	110.255

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: LSDA/6-31G**

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	0.155
2	C	-0.111
3	C	-0.111
4	O	-0.448
5	O	-0.448
6	H	0.151
7	H	0.151
8	H	0.329
9	H	0.329

	x	y	z
x	4.204	0.986	0.000
y	0.986	10.306	0.000
z	0.000	0.000	3.965

<r²>	146.657
(<r²>)^1/2	12.110