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	hartrees
Energy at 0K	-267.140852
Energy at 298.15K	-267.144954
HF Energy	-267.140852
Nuclear repulsion energy	151.770235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3775	3664	32.57
2	A	3173	3079	5.23
3	A	1504	1459	29.16
4	A	1282	1244	0.13
5	A	1220	1184	24.80
6	A	950	922	87.40
7	A	938	910	7.84
8	A	532	516	89.02
9	A	495	481	8.69
10	A	333	323	16.03
11	A	123	120	0.00
12	B	3776	3664	40.86
13	B	3173	3079	9.00
14	B	2046	1986	393.63
15	B	1392	1351	78.14
16	B	1254	1217	1.79
17	B	1093	1061	571.87
18	B	876	850	16.60
19	B	624	605	47.25
20	B	488	473	88.84
21	B	144	140	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.306
C2	0.000	1.315	0.359
C3	0.000	-1.315	0.359
O4	0.778	2.163	-0.391
O5	-0.778	-2.163	-0.391
H6	-0.653	1.885	1.022
H7	0.653	-1.885	1.022
H8	1.354	1.633	-0.960
H9	-1.354	-1.633	-0.960

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3159	1.3159	2.4020	2.4020	2.1196	2.1196	2.4705	2.4705
C2	1.3159		2.6296	1.3737	3.6419	1.0916	3.3325	1.9169	3.5020
C3	1.3159	2.6296		3.6419	1.3737	3.3325	1.0916	3.5020	1.9169
O4	2.4020	1.3737	3.6419		4.5975	2.0302	4.2896	0.9679	4.3910
O5	2.4020	3.6419	1.3737	4.5975		4.2896	2.0302	4.3910	0.9679
H6	2.1196	1.0916	3.3325	2.0302	4.2896		3.9896	2.8322	4.0988
H7	2.1196	3.3325	1.0916	4.2896	2.0302	3.9896		4.0988	2.8322
H8	2.4705	1.9169	3.5020	0.9679	4.3910	2.8322	4.0988		4.2430
H9	2.4705	3.5020	1.9169	4.3910	0.9679	4.0988	2.8322	4.2430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.516	C1	C2	H6	123.124
C1	C3	O5	126.516	C1	C3	H7	123.124
C2	C1	C3	175.381	C2	O4	H8	108.661
C3	O5	H9	108.661	O4	C2	H6	110.357
O5	C3	H7	110.357

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B3LYPultrafine/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	-0.438
2	C	1.088
3	C	1.088
4	O	-0.426
5	O	-0.426
6	H	-0.534
7	H	-0.534
8	H	0.091
9	H	0.091

	x	y	z
x	6.047	1.058	0.000
y	1.058	12.031	0.000
z	0.000	0.000	5.795

<r²>	149.621
(<r²>)^1/2	12.232