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	hartrees
Energy at 0K	-266.427135
Energy at 298.15K	-266.431277
HF Energy	-265.625435
Nuclear repulsion energy	152.360726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3854	3681	21.77
2	A	3202	3058	9.22
3	A	1561	1491	33.67
4	A	1349	1288	0.25
5	A	1255	1198	34.02
6	A	976	932	90.70
7	A	949	906	12.08
8	A	526	502	67.27
9	A	495	473	77.60
10	A	343	327	24.00
11	A	129	124	0.00
12	B	3853	3680	32.18
13	B	3202	3058	12.30
14	B	2080	1987	314.64
15	B	1440	1375	99.62
16	B	1313	1254	1.40
17	B	1157	1105	526.29
18	B	877	838	13.10
19	B	641	612	54.03
20	B	471	450	133.34
21	B	158	151	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.312
C2	0.000	1.315	0.357
C3	0.000	-1.315	0.357
O4	0.774	2.151	-0.394
O5	-0.774	-2.151	-0.394
H6	-0.650	1.885	1.018
H7	0.650	-1.885	1.018
H8	1.355	1.618	-0.943
H9	-1.355	-1.618	-0.943

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3156	1.3156	2.3928	2.3928	2.1147	2.1147	2.4558	2.4558
C2	1.3156		2.6296	1.3650	3.6299	1.0878	3.3310	1.9024	3.4827
C3	1.3156	2.6296		3.6299	1.3650	3.3310	1.0878	3.4827	1.9024
O4	2.3928	1.3650	3.6299		4.5722	2.0230	4.2775	0.9606	4.3636
O5	2.3928	3.6299	1.3650	4.5722		4.2775	2.0230	4.3636	0.9606
H6	2.1147	1.0878	3.3310	2.0230	4.2775		3.9871	2.8171	4.0760
H7	2.1147	3.3310	1.0878	4.2775	2.0230	3.9871		4.0760	2.8171
H8	2.4558	1.9024	3.4827	0.9606	4.3636	2.8171	4.0760		4.2210
H9	2.4558	3.4827	1.9024	4.3636	0.9606	4.0760	2.8171	4.2210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.404	C1	C2	H6	122.976
C1	C3	O5	126.404	C1	C3	H7	122.976
C2	C1	C3	176.089	C2	O4	H8	108.524
C3	O5	H9	108.524	O4	C2	H6	110.618
O5	C3	H7	110.618

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCD/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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