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	hartrees
Energy at 0K	-192.133367
Energy at 298.15K	-192.138494
HF Energy	-192.133367
Nuclear repulsion energy	78.277592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3672	6.47
2	A'	3595	3543	389.61
3	A'	3044	3000	54.32
4	A'	2911	2869	90.60
5	A'	1596	1573	62.61
6	A'	1479	1458	1.91
7	A'	1456	1435	12.68
8	A'	1401	1381	30.33
9	A'	1094	1079	13.93
10	A'	1022	1007	104.11
11	A'	268	264	244.82
12	A'	169	166	5.61
13	A'	73	72	32.18
14	A"	3838	3783	54.99
15	A"	2949	2907	98.02
16	A"	1457	1436	0.73
17	A"	1146	1129	0.21
18	A"	679	669	146.29
19	A"	195	192	0.75
20	A"	76	75	21.30
21	A"	55	54	47.19

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.406	0.000
O2	-0.971	0.337	0.000
O3	1.930	0.640	0.000
C4	-1.305	-1.047	0.000
H5	2.204	1.161	0.767
H6	2.204	1.161	-0.767
H7	-2.397	-1.119	0.000
H8	-0.927	-1.573	-0.893
H9	-0.927	-1.573	0.893

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9738	1.9444	1.9526	2.4526	2.4526	2.8416	2.3613	2.3613
O2	0.9738		2.9173	1.4231	3.3690	3.3690	2.0382	2.1092	2.1092
O3	1.9444	2.9173		3.6483	0.9661	0.9661	4.6716	3.7232	3.7232
C4	1.9526	1.4231	3.6483		4.2156	4.2156	1.0951	1.1033	1.1033
H5	2.4526	3.3690	0.9661	4.2156		1.5331	5.1923	4.4759	4.1589
H6	2.4526	3.3690	0.9661	4.2156	1.5331		5.1923	4.1589	4.4759
H7	2.8416	2.0382	4.6716	1.0951	5.1923	5.1923		1.7790	1.7790
H8	2.3613	2.1092	3.7232	1.1033	4.4759	4.1589	1.7790		1.7856
H9	2.3613	2.1092	3.7232	1.1033	4.1589	4.4759	1.7790	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.629	H1	O3	H5	110.268
H1	O3	H6	110.268	O2	H1	O3	177.169
O2	C4	H7	107.359	O2	C4	H8	112.588
O2	C4	H9	112.588	H5	O3	H6	105.014
H7	C4	H8	108.040	H7	C4	H9	108.040
H8	C4	H9	108.044

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

using model chemistry: B97D3/TZVP

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	H	0.261
2	O	-0.421
3	O	-0.534
4	C	-0.153
5	H	0.285
6	H	0.285
7	H	0.111
8	H	0.083
9	H	0.083

	x	y	z	Total
	2.885	0.786	0.000	2.990
CHELPG
AIM
ESP

	x	y	z
x	4.207	0.452	0.000
y	0.452	3.856	0.000
z	0.000	0.000	3.707

<r²>	98.190
(<r²>)^1/2	9.909

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

using model chemistry: B97D3/TZVP

States and conformations

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