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	hartrees
Energy at 0K	-190.323240
Energy at 298.15K	-190.315720
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3523	3363	1.12
2	A'	3394	3240	445.94
3	A'	3152	3009	63.13
4	A'	3023	2886	60.12
5	A'	1718	1640	57.40
6	A'	1628	1554	1.71
7	A'	1568	1497	1.36
8	A'	1532	1462	66.10
9	A'	1155	1102	26.78
10	A'	1023	977	48.55
11	A'	361	345	331.02
12	A'	248	237	10.22
13	A'	101	96	56.25
14	A"	3671	3504	16.33
15	A"	3055	2916	100.91
16	A"	1608	1535	0.46
17	A"	1190	1136	0.82
18	A"	931	889	167.97
19	A"	274	262	4.40
20	A"	131	125	5.38
21	A"	66	63	87.17

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.385	0.000
O2	-0.952	0.082	0.000
O3	1.614	1.136	0.000
C4	-0.941	-1.378	0.000
H5	1.616	1.729	0.792
H6	1.616	1.729	-0.792
H7	-1.985	-1.699	0.000
H8	-0.453	-1.809	-0.888
H9	-0.453	-1.809	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9988	1.7804	1.9980	2.2464	2.2464	2.8780	2.4100	2.4100
O2	0.9988		2.7741	1.4593	3.1521	3.1521	2.0587	2.1473	2.1473
O3	1.7804	2.7741		3.5841	0.9896	0.9896	4.5815	3.7062	3.7062
C4	1.9980	1.4593	3.5841		4.1010	4.1010	1.0925	1.1008	1.1008
H5	2.2464	3.1521	0.9896	4.1010		1.5838	5.0347	4.4300	4.1003
H6	2.2464	3.1521	0.9896	4.1010	1.5838		5.0347	4.1003	4.4300
H7	2.8780	2.0587	4.5815	1.0925	5.0347	5.0347		1.7736	1.7736
H8	2.4100	2.1473	3.7062	1.1008	4.4300	4.1003	1.7736		1.7755
H9	2.4100	2.1473	3.7062	1.1008	4.1003	4.4300	1.7736	1.7755

Number	Element	Mulliken
1	H	0.398
2	O	-0.723
3	O	-0.707
4	C	-0.268
5	H	0.389
6	H	0.389
7	H	0.197
8	H	0.161
9	H	0.161

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

using model chemistry: MP2_cp/3-21G

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
	2.555	1.742	0.000	3.093
CHELPG
AIM
ESP

<r²>	93.494
(<r²>)^1/2	9.669

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

using model chemistry: MP2_cp/3-21G

States and conformations

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