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	hartrees
Energy at 0K	-267.065676
Energy at 298.15K	-267.069883
HF Energy	-267.065676
Nuclear repulsion energy	152.753487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3681	30.10
2	A	3166	3049	9.94
3	A	1522	1466	27.82
4	A	1306	1258	0.63
5	A	1227	1182	31.11
6	A	957	922	90.64
7	A	942	908	7.80
8	A	555	534	124.32
9	A	512	493	1.38
10	A	339	327	15.67
11	A	131	126	0.03
12	B	3823	3682	38.17
13	B	3165	3048	15.62
14	B	2055	1979	374.66
15	B	1403	1351	70.91
16	B	1271	1224	1.54
17	B	1124	1083	570.70
18	B	881	848	12.29
19	B	633	610	61.59
20	B	519	500	100.24
21	B	160	154	0.64

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.317
C2	0.000	1.309	0.354
C3	0.000	-1.309	0.354
O4	0.771	2.148	-0.393
O5	-0.771	-2.148	-0.393
H6	-0.650	1.880	1.013
H7	0.650	-1.880	1.013
H8	1.344	1.606	-0.946
H9	-1.344	-1.606	-0.946

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3094	1.3094	2.3896	2.3896	2.1070	2.1070	2.4454	2.4454
C2	1.3094		2.6177	1.3622	3.6193	1.0871	3.3199	1.8936	3.4630
C3	1.3094	2.6177		3.6193	1.3622	3.3199	1.0871	3.4630	1.8936
O4	2.3896	1.3622	3.6193		4.5637	2.0162	4.2673	0.9637	4.3437
O5	2.3896	3.6193	1.3622	4.5637		4.2673	2.0162	4.3437	0.9637
H6	2.1070	1.0871	3.3199	2.0162	4.2673		3.9773	2.8086	4.0582
H7	2.1070	3.3199	1.0871	4.2673	2.0162	3.9773		4.0582	2.8086
H8	2.4454	1.8936	3.4630	0.9637	4.3437	2.8086	4.0582		4.1881
H9	2.4454	3.4630	1.8936	4.3437	0.9637	4.0582	2.8086	4.1881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.865	C1	C2	H6	122.827
C1	C3	O5	126.865	C1	C3	H7	122.827
C2	C1	C3	176.723	C2	O4	H8	107.770
C3	O5	H9	107.770	O4	C2	H6	110.308
O5	C3	H7	110.308

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3PW91/6-311G**

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	-0.248
2	C	0.056
3	C	0.056
4	O	-0.320
5	O	-0.320
6	H	0.141
7	H	0.141
8	H	0.248
9	H	0.248

	x	y	z
x	4.405	0.925	0.000
y	0.925	10.386	0.000
z	0.000	0.000	4.203

<r²>	147.223
(<r²>)^1/2	12.134