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	hartrees
Energy at 0K	-263.476911
Energy at 298.15K	-263.480876
HF Energy	-263.476911
Nuclear repulsion energy	150.109654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3344	2.47
2	A	3424	3023	0.05
3	A	1672	1477	14.22
4	A	1476	1304	0.07
5	A	1265	1117	10.29
6	A	1001	884	44.30
7	A	988	873	4.21
8	A	558	492	65.74
9	A	537	474	17.57
10	A	346	306	5.71
11	A	135	120	0.16
12	B	3787	3344	49.42
13	B	3426	3025	4.42
14	B	2202	1944	317.97
15	B	1546	1365	65.66
16	B	1394	1231	22.90
17	B	1167	1030	158.24
18	B	899	794	11.30
19	B	629	555	23.19
20	B	540	477	69.95
21	B	179	158	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.378
C2	0.000	1.314	0.374
C3	0.000	-1.314	0.374
O4	0.805	2.149	-0.430
O5	-0.805	-2.149	-0.430
H6	-0.650	1.929	1.020
H7	0.650	-1.929	1.020
H8	1.364	1.479	-0.959
H9	-1.364	-1.479	-0.959

	C1	C2	C3	O4	O5	H6	H7	H8	H9
C1		1.3136	1.3136	2.4330	2.4330	2.1341	2.1341	2.4164	2.4164
C2	1.3136		2.6271	1.4117	3.6447	1.1036	3.3694	1.9150	3.3823
C3	1.3136	2.6271		3.6447	1.4117	3.3694	1.1036	3.3823	1.9150
O4	2.4330	1.4117	3.6447		4.5894	2.0659	4.3307	1.0204	4.2602
O5	2.4330	3.6447	1.4117	4.5894		4.3307	2.0659	4.2602	1.0204
H6	2.1341	1.1036	3.3694	2.0659	4.3307		4.0710	2.8595	4.0052
H7	2.1341	3.3694	1.1036	4.3307	2.0659	4.0710		4.0052	2.8595
H8	2.4164	1.9150	3.3823	1.0204	4.2602	2.8595	4.0052		4.0249
H9	2.4164	3.3823	1.9150	4.2602	1.0204	4.0052	2.8595	4.0249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	126.408	C1	C2	H6	123.761
C1	C3	O5	126.408	C1	C3	H7	123.761
C2	C1	C3	179.635	C2	O4	H8	102.694
C3	O5	H9	102.694	O4	C2	H6	109.831
O5	C3	H7	109.831

All results from a given calculation for HOCHCCHOH (allenediol)

using model chemistry: B1B95/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	-0.125
2	C	-0.015
3	C	-0.015
4	O	-0.219
5	O	-0.219
6	H	0.092
7	H	0.092
8	H	0.206
9	H	0.206

	x	y	z
x	2.235	0.773	0.000
y	0.773	7.156	0.000
z	0.000	0.000	2.058

<r²>	147.524
(<r²>)^1/2	12.146