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	hartrees
Energy at 0K	-266.590345
Energy at 298.15K	-266.594360
HF Energy	-265.668344
Nuclear repulsion energy	152.510002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3861	3659	31.91
2	A	3228	3059	6.66
3	A	1551	1470	26.28
4	A	1322	1252	0.18
5	A	1251	1185	27.26
6	A	967	916	95.27
7	A	945	896	7.97
8	A	522	495	31.17
9	A	455	431	78.02
10	A	331	314	30.03
11	A	120	114	0.00
12	B	3861	3658	43.52
13	B	3228	3059	8.77
14	B	2077	1968	310.86
15	B	1441	1365	71.25
16	B	1293	1225	1.15
17	B	1126	1067	524.06
18	B	863	818	12.85
19	B	642	608	51.44
20	B	420	398	108.54
21	B	145	137	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.303
C2	0.000	1.309	0.359
C3	0.000	-1.309	0.359
O4	0.775	2.151	-0.393
O5	-0.775	-2.151	-0.393
H6	-0.649	1.870	1.018
H7	0.649	-1.870	1.018
H8	1.355	1.610	-0.940
H9	-1.355	-1.610	-0.940

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3097	1.3097	2.3897	2.3897	2.1049	2.1049	2.4436	2.4436
C2	1.3097		2.6170	1.3699	3.6240	1.0820	3.3105	1.9011	3.4700
C3	1.3097	2.6170		3.6240	1.3699	3.3105	1.0820	3.4700	1.9011
O4	2.3897	1.3699	3.6240		4.5726	2.0246	4.2632	0.9630	4.3567
O5	2.3897	3.6240	1.3699	4.5726		4.2632	2.0246	4.3567	0.9630
H6	2.1049	1.0820	3.3105	2.0246	4.2632		3.9593	2.8137	4.0549
H7	2.1049	3.3105	1.0820	4.2632	2.0246	3.9593		4.0549	2.8137
H8	2.4436	1.9011	3.4700	0.9630	4.3567	2.8137	4.0549		4.2084
H9	2.4436	3.4700	1.9011	4.3567	0.9630	4.0549	2.8137	4.2084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.195	C1	C2	H6	123.020
C1	C3	O5	126.195	C1	C3	H7	123.020
C2	C1	C3	175.044	C2	O4	H8	107.888
C3	O5	H9	107.888	O4	C2	H6	110.776
O5	C3	H7	110.776

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: CCSD=FULL/TZVP

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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