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	hartrees
Energy at 0K	-192.019631
Energy at 298.15K	-192.025076
Counterpoise corrected energy	-192.019512
CP Energy at 298.15K	-192.024946
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.989238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3767	3725	65.18
2	A	3714	3672	35.81
3	A	3490	3451	493.81
4	A	3061	3027	14.29
5	A	3002	2968	34.98
6	A	2943	2910	55.00
7	A	1611	1593	37.69
8	A	1455	1439	6.67
9	A	1443	1427	4.36
10	A	1422	1406	2.68
11	A	1328	1313	22.22
12	A	1131	1119	0.04
13	A	1047	1035	3.41
14	A	1004	993	119.91
15	A	649	641	47.21
16	A	391	387	39.11
17	A	298	295	160.89
18	A	183	181	3.96
19	A	111	110	98.66
20	A	67	67	13.58
21	A	51	50	9.97

Atom	x (Å)	y (Å)	z (Å)
H1	1.169	0.132	-0.051
O2	2.075	-0.212	0.107
O3	-0.639	0.660	-0.105
H4	2.588	0.091	-0.658
H5	-0.791	1.244	0.654
C6	-1.532	-0.461	0.002
H7	-2.585	-0.141	-0.033
H8	-1.329	-1.105	-0.861
H9	-1.354	-1.040	0.922

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9826	1.8836	1.5443	2.3604	2.7656	3.7635	2.9031	2.9467
O2	0.9826		2.8585	0.9691	3.2608	3.6175	4.6629	3.6507	3.6206
O3	1.8836	2.8585		3.3228	0.9704	1.4371	2.1054	2.0398	2.1108
H4	1.5443	0.9691	3.3228		3.8035	4.2090	5.2157	4.1011	4.3946
H5	2.3604	3.2608	0.9704	3.8035		1.9704	2.3684	2.8466	2.3678
C6	2.7656	3.6175	1.4371	4.2090	1.9704		1.1012	1.0958	1.1013
H7	3.7635	4.6629	2.1054	5.2157	2.3684	1.1012		1.7862	1.7993
H8	2.9031	3.6507	2.0398	4.1011	2.8466	1.0958	1.7862		1.7845
H9	2.9467	3.6206	2.1108	4.3946	2.3678	1.1013	1.7993	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.608	H1	O3	H5	107.218
H1	O3	C6	112.084	O2	H1	O3	171.193
O3	C6	H7	111.397	O3	C6	H8	106.504
O3	C6	H9	111.836	H5	O3	C6	108.294
H7	C6	H8	108.789	H7	C6	H9	109.566
H8	C6	H9	108.626

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	0.260
2	O	-0.406
3	O	-0.361
4	H	0.137
5	H	0.122
6	C	-0.465
7	H	0.224
8	H	0.260
9	H	0.229

	x	y	z	Total
	-2.467	0.809	-0.175	2.602
CHELPG
AIM
ESP

	x	y	z
x	5.569	0.187	-0.075
y	0.187	4.850	0.076
z	-0.075	0.076	4.535

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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