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	hartrees
Energy at 0K	-192.135330
Energy at 298.15K	-192.141104
Counterpoise corrected energy	-192.131891
CP Energy at 298.15K	-192.137368
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	80.920922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3649	50.63
2	A	3744	3587	25.16
3	A	3616	3465	240.52
4	A	3147	3015	27.74
5	A	3100	2969	39.71
6	A	3035	2907	49.10
7	A	1744	1671	58.19
8	A	1538	1474	3.69
9	A	1527	1463	3.11
10	A	1501	1438	3.64
11	A	1394	1336	31.45
12	A	1185	1135	0.64
13	A	1090	1044	10.90
14	A	1049	1005	115.51
15	A	651	624	165.10
16	A	524	502	16.94
17	A	285	273	232.02
18	A	200	192	8.92
19	A	142	136	114.65
20	A	105	101	16.01
21	A	96	92	39.09

Atom	x (Å)	y (Å)	z (Å)
H1	-1.102	0.336	0.162
O2	-1.923	-0.112	-0.121
O3	0.769	0.752	0.141
H4	-2.324	-0.410	0.708
H5	0.736	1.167	-0.735
C6	1.280	-0.574	-0.027
H7	2.258	-0.571	-0.526
H8	1.406	-0.987	0.977
H9	0.579	-1.208	-0.584

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9773	1.9161	1.5330	2.2072	2.5569	3.5472	2.9500	2.4010
O2	0.9773		2.8387	0.9681	3.0136	3.2372	4.2250	3.6123	2.7699
O3	1.9161	2.8387		3.3523	0.9702	1.4314	2.1006	2.0316	2.0982
H4	1.5330	0.9681	3.3523		3.7330	3.6824	4.7483	3.7842	3.2766
H5	2.2072	3.0136	0.9702	3.7330		1.9567	2.3191	2.8315	2.3844
C6	2.5569	3.2372	1.4314	3.6824	1.9567		1.0977	1.0927	1.0967
H7	3.5472	4.2250	2.1006	4.7483	2.3191	1.0977		1.7770	1.7966
H8	2.9500	3.6123	2.0316	3.7842	2.8315	1.0927	1.7770		1.7802
H9	2.4010	2.7699	2.0982	3.2766	2.3844	1.0967	1.7966	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.000	H1	O3	H5	93.998
H1	O3	C6	98.571	O2	H1	O3	156.405
O3	C6	H7	111.634	O3	C6	H8	106.425
O3	C6	H9	111.495	H5	O3	C6	107.565
H7	C6	H8	108.436	H7	C6	H9	109.909
H8	C6	H9	108.799

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: B3LYPultrafine/6-31G*

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	0.404
2	O	-0.827
3	O	-0.609
4	H	0.377
5	H	0.408
6	C	-0.228
7	H	0.144
8	H	0.166
9	H	0.165

	x	y	z	Total
	1.781	-0.382	0.300	1.846
CHELPG
AIM
ESP

	x	y	z
x	3.669	0.048	-0.214
y	0.048	2.943	-0.254
z	-0.214	-0.254	3.084

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)