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	hartrees
Energy at 0K	-192.015077
Energy at 298.15K	-192.020557
Counterpoise corrected energy	-192.014486
CP Energy at 298.15K	-192.019896
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	79.073309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3758	66.39
2	A	3741	3703	37.16
3	A	3524	3489	483.36
4	A	3066	3035	14.81
5	A	3006	2976	35.09
6	A	2946	2916	54.05
7	A	1617	1601	38.76
8	A	1457	1442	6.82
9	A	1445	1431	4.55
10	A	1425	1411	2.50
11	A	1328	1314	23.23
12	A	1135	1123	0.04
13	A	1047	1037	2.59
14	A	1007	997	123.17
15	A	664	657	53.17
16	A	403	398	40.71
17	A	301	298	167.50
18	A	184	182	3.84
19	A	116	114	105.42
20	A	69	69	14.65
21	A	56	56	9.92

Atom	x (Å)	y (Å)	z (Å)
H1	1.166	0.133	-0.049
O2	2.072	-0.210	0.107
O3	-0.645	0.665	-0.107
H4	2.580	0.085	-0.662
H5	-0.785	1.235	0.665
C6	-1.524	-0.465	0.003
H7	-2.580	-0.154	-0.003
H8	-1.336	-1.092	-0.876
H9	-1.319	-1.057	0.908

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9812	1.8879	1.5420	2.3511	2.7551	3.7567	2.9056	2.9159
O2	0.9812		2.8619	0.9678	3.2489	3.6059	4.6532	3.6552	3.5852
O3	1.8879	2.8619		3.3230	0.9694	1.4350	2.1036	2.0385	2.1090
H4	1.5420	0.9678	3.3230		3.7949	4.1928	5.2069	4.0946	4.3549
H5	2.3511	3.2489	0.9694	3.7949		1.9677	2.3658	2.8445	2.3658
C6	2.7551	3.6059	1.4350	4.1928	1.9677		1.1010	1.0955	1.1010
H7	3.7567	4.6532	2.1036	5.2069	2.3658	1.1010		1.7855	1.7987
H8	2.9056	3.6552	2.0385	4.0946	2.8445	1.0955	1.7855		1.7838
H9	2.9159	3.5852	2.1090	4.3549	2.3658	1.1010	1.7987	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.582	H1	O3	H5	106.240
H1	O3	C6	111.288	O2	H1	O3	171.423
O3	C6	H7	111.409	O3	C6	H8	106.557
O3	C6	H9	111.852	H5	O3	C6	108.291
H7	C6	H8	108.755	H7	C6	H9	109.539
H8	C6	H9	108.606

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

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	0.328
2	O	-0.474
3	O	-0.550
4	H	0.151
5	H	0.180
6	C	0.255
7	H	0.032
8	H	0.034
9	H	0.044

	x	y	z	Total
	-2.446	0.784	-0.194	2.576
CHELPG
AIM
ESP

	x	y	z
x	5.297	0.164	-0.069
y	0.164	4.552	0.088
z	-0.069	0.088	4.206

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

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