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	hartrees
Energy at 0K	-263.510643
Energy at 298.15K	-263.514611
HF Energy	-263.510643
Nuclear repulsion energy	150.026150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3345	2.63
2	A	3433	3017	0.06
3	A	1677	1474	14.26
4	A	1483	1303	0.04
5	A	1271	1117	10.27
6	A	1002	881	46.38
7	A	990	870	2.04
8	A	558	490	61.65
9	A	539	473	20.48
10	A	346	304	5.67
11	A	135	118	0.13
12	B	3805	3344	49.61
13	B	3436	3019	4.52
14	B	2199	1932	318.07
15	B	1556	1368	65.14
16	B	1400	1231	22.45
17	B	1170	1029	157.45
18	B	899	791	11.81
19	B	631	555	22.13
20	B	540	474	69.48
21	B	177	156	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.381
C2	0.000	1.314	0.375
C3	0.000	-1.314	0.375
O4	0.807	2.149	-0.432
O5	-0.807	-2.149	-0.432
H6	-0.650	1.931	1.020
H7	0.650	-1.931	1.020
H8	1.365	1.477	-0.959
H9	-1.365	-1.477	-0.959

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3142	1.3142	2.4345	2.4345	2.1354	2.1354	2.4166	2.4166
C2	1.3142		2.6284	1.4133	3.6458	1.1039	3.3720	1.9156	3.3815
C3	1.3142	2.6284		3.6458	1.4133	3.3720	1.1039	3.3815	1.9156
O4	2.4345	1.4133	3.6458		4.5901	2.0675	4.3331	1.0203	4.2590
O5	2.4345	3.6458	1.4133	4.5901		4.3331	2.0675	4.2590	1.0203
H6	2.1354	1.1039	3.3720	2.0675	4.3331		4.0750	2.8603	4.0057
H7	2.1354	3.3720	1.1039	4.3331	2.0675	4.0750		4.0057	2.8603
H8	2.4166	1.9156	3.3815	1.0203	4.2590	2.8603	4.0057		4.0220
H9	2.4166	3.3815	1.9156	4.2590	1.0203	4.0057	2.8603	4.0220

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.363	C1	C2	H6	123.804
C1	C3	O5	126.363	C1	C3	H7	123.804
C2	C1	C3	179.505	C2	O4	H8	102.641
C3	O5	H9	102.641	O4	C2	H6	109.833
O5	C3	H7	109.833

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/STO-3G

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	-0.126
2	C	-0.019
3	C	-0.019
4	O	-0.216
5	O	-0.216
6	H	0.093
7	H	0.093
8	H	0.204
9	H	0.204

	x	y	z
x	2.227	0.779	0.000
y	0.779	7.173	0.000
z	0.000	0.000	2.051

<r²>	147.595
(<r²>)^1/2	12.149