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	hartrees
Energy at 0K	-51.214730
Energy at 298.15K	-51.218633
HF Energy	-51.214730
Nuclear repulsion energy	81.037465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3766	3637	21.50
2	A	3183	3074	10.97
3	A	1502	1451	31.11
4	A	1274	1230	0.73
5	A	1204	1162	31.20
6	A	952	919	92.56
7	A	904	873	25.37
8	A	512	494	127.10
9	A	478	461	8.95
10	A	315	304	11.99
11	A	109	105	0.07
12	B	3767	3638	29.86
13	B	3182	3073	13.89
14	B	2051	1980	373.46
15	B	1386	1338	98.82
16	B	1237	1195	1.33
17	B	1100	1062	592.82
18	B	835	807	27.60
19	B	590	570	46.23
20	B	490	474	121.94
21	B	124	120	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.304
C2	0.000	1.345	0.365
C3	0.000	-1.345	0.365
O4	0.787	2.192	-0.398
O5	-0.787	-2.192	-0.398
H6	-0.653	1.922	1.028
H7	0.653	-1.922	1.028
H8	1.366	1.630	-0.947
H9	-1.366	-1.630	-0.947

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3467	1.3467	2.4325	2.4325	2.1555	2.1555	2.4672	2.4672
C2	1.3467		2.6905	1.3853	3.7034	1.0950	3.3973	1.9156	3.5270
C3	1.3467	2.6905		3.7034	1.3853	3.3973	1.0950	3.5270	1.9156
O4	2.4325	1.3853	3.7034		4.6583	2.0448	4.3564	0.9764	4.4211
O5	2.4325	3.7034	1.3853	4.6583		4.3564	2.0448	4.4211	0.9764
H6	2.1555	1.0950	3.3973	2.0448	4.3564		4.0601	2.8399	4.1260
H7	2.1555	3.3973	1.0950	4.3564	2.0448	4.0601		4.1260	2.8399
H8	2.4672	1.9156	3.5270	0.9764	4.4211	2.8399	4.1260		4.2538
H9	2.4672	3.5270	1.9156	4.4211	0.9764	4.1260	2.8399	4.2538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	125.843	C1	C2	H6	123.633
C1	C3	O5	125.843	C1	C3	H7	123.633
C2	C1	C3	174.757	C2	O4	H8	107.139
C3	O5	H9	107.139	O4	C2	H6	110.513
O5	C3	H7	110.513

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYP/CEP-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	-0.160
2	C	-0.191
3	C	-0.191
4	O	-0.354
5	O	-0.354
6	H	0.249
7	H	0.249
8	H	0.375
9	H	0.375

	x	y	z
x	4.177	0.989	0.000
y	0.989	11.068	0.000
z	0.000	0.000	3.977

<r²>	122.634
(<r²>)^1/2	11.074