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	hartrees
Energy at 0K	-267.077674
Energy at 298.15K	-267.081965
HF Energy	-267.077674
Nuclear repulsion energy	153.154170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3714	35.68
2	A	3190	3051	9.78
3	A	1546	1479	33.94
4	A	1325	1267	0.43
5	A	1243	1189	34.76
6	A	976	934	93.79
7	A	970	928	6.19
8	A	564	540	124.19
9	A	523	500	8.83
10	A	349	334	16.04
11	A	135	129	0.06
12	B	3883	3714	44.33
13	B	3190	3051	15.50
14	B	2082	1991	377.52
15	B	1419	1358	75.65
16	B	1292	1236	1.64
17	B	1147	1097	574.56
18	B	910	870	10.39
19	B	647	619	62.55
20	B	520	497	107.08
21	B	173	165	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.336
C2	0.000	1.307	0.359
C3	0.000	-1.307	0.359
O4	0.775	2.125	-0.403
O5	-0.775	-2.125	-0.403
H6	-0.641	1.892	1.009
H7	0.641	-1.892	1.009
H8	1.338	1.567	-0.945
H9	-1.338	-1.567	-0.945

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3069	1.3069	2.3797	2.3797	2.1081	2.1081	2.4259	2.4259
C2	1.3069		2.6133	1.3607	3.5998	1.0848	3.3264	1.8864	3.4273
C3	1.3069	2.6133		3.5998	1.3607	3.3264	1.0848	3.4273	1.8864
O4	2.3797	1.3607	3.5998		4.5239	2.0140	4.2602	0.9604	4.2878
O5	2.3797	3.5998	1.3607	4.5239		4.2602	2.0140	4.2878	0.9604
H6	2.1081	1.0848	3.3264	2.0140	4.2602		3.9953	2.8007	4.0332
H7	2.1081	3.3264	1.0848	4.2602	2.0140	3.9953		4.0332	2.8007
H8	2.4259	1.8864	3.4273	0.9604	4.2878	2.8007	4.0332		4.1199
H9	2.4259	3.4273	1.8864	4.2878	0.9604	4.0332	2.8007	4.1199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.256	C1	C2	H6	123.368
C1	C3	O5	126.256	C1	C3	H7	123.368
C2	C1	C3	177.967	C2	O4	H8	107.467
C3	O5	H9	107.467	O4	C2	H6	110.376
O5	C3	H7	110.376

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: wB97X-D/6-311G**

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	-0.263
2	C	0.063
3	C	0.063
4	O	-0.326
5	O	-0.326
6	H	0.142
7	H	0.142
8	H	0.252
9	H	0.252

	x	y	z
x	4.293	0.813	0.000
y	0.813	10.204	0.000
z	0.000	0.000	4.128

<r²>	146.080
(<r²>)^1/2	12.086