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	hartrees
Energy at 0K	-191.633316
Energy at 298.15K	-191.625300
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3861	3632	6.60
2	A'	3805	3579	376.10
3	A'	3232	3040	36.94
4	A'	3090	2907	71.64
5	A'	1639	1542	93.75
6	A'	1562	1469	3.06
7	A'	1521	1431	10.98
8	A'	1434	1349	33.55
9	A'	1129	1062	16.59
10	A'	1087	1023	105.48
11	A'	261	245	251.21
12	A'	178	167	18.94
13	A'	74	69	29.73
14	A"	4000	3763	95.42
15	A"	3163	2976	62.62
16	A"	1548	1456	1.28
17	A"	1199	1128	0.78
18	A"	719	676	179.84
19	A"	214	201	4.30
20	A"	95	90	28.57
21	A"	80	75	27.46

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.444	0.000
O2	-0.968	0.396	0.000
O3	1.939	0.542	0.000
C4	-1.346	-0.976	0.000
H5	2.352	0.953	0.769
H6	2.352	0.953	-0.769
H7	-2.432	-1.003	0.000
H8	-0.983	-1.498	-0.889
H9	-0.983	-1.498	0.889

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9695	1.9417	1.9562	2.5264	2.5264	2.8300	2.3508	2.3508
O2	0.9695		2.9112	1.4234	3.4534	3.4534	2.0253	2.0929	2.0929
O3	1.9417	2.9112		3.6188	0.9643	0.9643	4.6365	3.6727	3.6727
C4	1.9562	1.4234	3.6188		4.2409	4.2409	1.0869	1.0929	1.0929
H5	2.5264	3.4534	0.9643	4.2409		1.5372	5.2256	4.4580	4.1403
H6	2.5264	3.4534	0.9643	4.2409	1.5372		5.2256	4.1403	4.4580
H7	2.8300	2.0253	4.6365	1.0869	5.2256	5.2256		1.7711	1.7711
H8	2.3508	2.0929	3.6727	1.0929	4.4580	4.1403	1.7711		1.7772
H9	2.3508	2.0929	3.6727	1.0929	4.1403	4.4580	1.7711	1.7772

Number	Element	Mulliken
1	H	0.445
2	O	-0.663
3	O	-0.788
4	C	-0.084
5	H	0.386
6	H	0.386
7	H	0.120
8	H	0.099
9	H	0.099

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: MP2_cp/6-31+G**

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	3.366	0.101	0.000	3.367
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: MP2_cp/6-31+G**

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)