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	hartrees
Energy at 0K	-267.045729
Energy at 298.15K	-267.049947
HF Energy	-267.045729
Nuclear repulsion energy	153.160614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3854	3680	31.35
2	A	3187	3043	9.11
3	A	1542	1472	28.26
4	A	1325	1265	0.69
5	A	1235	1179	28.42
6	A	966	922	80.87
7	A	954	910	2.37
8	A	557	532	101.09
9	A	519	495	6.61
10	A	342	326	17.50
11	A	131	125	0.01
12	B	3854	3680	40.04
13	B	3186	3042	15.00
14	B	2085	1991	356.14
15	B	1411	1347	81.20
16	B	1283	1225	3.80
17	B	1141	1090	520.98
18	B	888	848	9.76
19	B	637	608	48.21
20	B	517	493	94.19
21	B	161	153	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.323
C2	0.000	1.306	0.354
C3	0.000	-1.306	0.354
O4	0.769	2.138	-0.395
O5	-0.769	-2.138	-0.395
H6	-0.649	1.880	1.010
H7	0.649	-1.880	1.010
H8	1.341	1.594	-0.944
H9	-1.341	-1.594	-0.944

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3065	1.3065	2.3828	2.3828	2.1042	2.1042	2.4381	2.4381
C2	1.3065		2.6122	1.3581	3.6074	1.0867	3.3172	1.8884	3.4486
C3	1.3065	2.6122		3.6074	1.3581	3.3172	1.0867	3.4486	1.8884
O4	2.3828	1.3581	3.6074		4.5437	2.0128	4.2584	0.9615	4.3218
O5	2.3828	3.6074	1.3581	4.5437		4.2584	2.0128	4.3218	0.9615
H6	2.1042	1.0867	3.3172	2.0128	4.2584		3.9781	2.8036	4.0453
H7	2.1042	3.3172	1.0867	4.2584	2.0128	3.9781		4.0453	2.8036
H8	2.4381	1.8884	3.4486	0.9615	4.3218	2.8036	4.0453		4.1661
H9	2.4381	3.4486	1.8884	4.3218	0.9615	4.0453	2.8036	4.1661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.817	C1	C2	H6	122.847
C1	C3	O5	126.817	C1	C3	H7	122.847
C2	C1	C3	177.294	C2	O4	H8	107.770
C3	O5	H9	107.770	O4	C2	H6	110.336
O5	C3	H7	110.336

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.014
2	C	-0.081
3	C	-0.081
4	O	-0.398
5	O	-0.398
6	H	0.157
7	H	0.157
8	H	0.315
9	H	0.315

	x	y	z
x	4.374	0.844	0.000
y	0.844	10.214	0.000
z	0.000	0.000	4.214

<r²>	145.919
(<r²>)^1/2	12.080