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	hartrees
Energy at 0K	-266.839462
Energy at 298.15K	-266.843459
HF Energy	-266.839462
Nuclear repulsion energy	150.888453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3623	20.49
2	A	3099	3080	6.01
3	A	1455	1446	25.58
4	A	1251	1243	0.38
5	A	1180	1172	22.30
6	A	921	916	71.62
7	A	893	888	19.74
8	A	531	528	88.90
9	A	482	479	0.72
10	A	322	320	11.68
11	A	117	116	0.03
12	B	3647	3625	26.93
13	B	3098	3079	11.73
14	B	1993	1981	391.03
15	B	1349	1340	69.20
16	B	1213	1206	1.43
17	B	1067	1060	538.62
18	B	836	831	20.64
19	B	598	594	45.72
20	B	504	501	76.77
21	B	132	131	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.293
C2	0.000	1.323	0.358
C3	0.000	-1.323	0.358
O4	0.780	2.183	-0.387
O5	-0.780	-2.183	-0.387
H6	-0.657	1.895	1.030
H7	0.657	-1.895	1.030
H8	1.357	1.637	-0.957
H9	-1.357	-1.637	-0.957

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3244	1.3244	2.4158	2.4158	2.1365	2.1365	2.4672	2.4672
C2	1.3244		2.6457	1.3797	3.6678	1.1001	3.3521	1.9162	3.5120
C3	1.3244	2.6457		3.6678	1.3797	3.3521	1.1001	3.5120	1.9162
O4	2.4158	1.3797	3.6678		4.6358	2.0387	4.3186	0.9777	4.4142
O5	2.4158	3.6678	1.3797	4.6358		4.3186	2.0387	4.4142	0.9777
H6	2.1365	1.1001	3.3521	2.0387	4.3186		4.0109	2.8413	4.1129
H7	2.1365	3.3521	1.1001	4.3186	2.0387	4.0109		4.1129	2.8413
H8	2.4672	1.9162	3.5120	0.9777	4.4142	2.8413	4.1129		4.2534
H9	2.4672	3.5120	1.9162	4.4142	0.9777	4.1129	2.8413	4.2534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.592	C1	C2	H6	123.312
C1	C3	O5	126.592	C1	C3	H7	123.312
C2	C1	C3	174.403	C2	O4	H8	107.526
C3	O5	H9	107.526	O4	C2	H6	110.091
O5	C3	H7	110.091

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-0.248
2	C	0.913
3	C	0.913
4	O	-0.424
5	O	-0.424
6	H	-0.480
7	H	-0.480
8	H	0.115
9	H	0.115

	x	y	z
x	6.382	1.243	0.000
y	1.243	12.641	0.000
z	0.000	0.000	6.060

<r²>	151.281
(<r²>)^1/2	12.300