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	hartrees
Energy at 0K	-192.019512
Energy at 298.15K	-192.024946
Nuclear repulsion energy	39.924628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3730	66.04
2	A	3714	3677	35.80
3	A	3494	3459	486.50
4	A	3061	3031	14.32
5	A	3002	2972	35.04
6	A	2943	2914	55.00
7	A	1611	1594	37.57
8	A	1455	1440	6.68
9	A	1444	1429	4.34
10	A	1422	1408	2.64
11	A	1328	1314	22.22
12	A	1131	1120	0.04
13	A	1047	1036	3.30
14	A	1004	994	119.92
15	A	645	638	47.14
16	A	389	385	39.54
17	A	297	294	160.13
18	A	181	180	3.84
19	A	112	111	99.05
20	A	66	66	13.30
21	A	51	50	10.10

Atom	x (Å)	y (Å)	z (Å)
H1	1.173	0.132	-0.051
O2	2.080	-0.211	0.107
O3	-0.640	0.658	-0.105
H4	2.592	0.092	-0.658
H5	-0.793	1.245	0.652
C6	-1.535	-0.460	0.002
H7	-2.587	-0.138	-0.038
H8	-1.330	-1.107	-0.859
H9	-1.361	-1.037	0.924

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9825	1.8882	1.5441	2.3662	2.7721	3.7696	2.9072	2.9557
O2	0.9825		2.8630	0.9691	3.2669	3.6247	4.6698	3.6555	3.6315
O3	1.8882	2.8630		3.3271	0.9704	1.4371	2.1053	2.0398	2.1107
H4	1.5441	0.9691	3.3271		3.8085	4.2157	5.2212	4.1064	4.4049
H5	2.3662	3.2669	0.9704	3.8085		1.9703	2.3685	2.8467	2.3676
C6	2.7721	3.6247	1.4371	4.2157	1.9703		1.1012	1.0958	1.1013
H7	3.7696	4.6698	2.1053	5.2212	2.3685	1.1012		1.7862	1.7994
H8	2.9072	3.6555	2.0398	4.1064	2.8467	1.0958	1.7862		1.7845
H9	2.9557	3.6315	2.1107	4.4049	2.3676	1.1013	1.7994	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.597	H1	O3	H5	107.335
H1	O3	C6	112.243	O2	H1	O3	171.199
O3	C6	H7	111.395	O3	C6	H8	106.509
O3	C6	H9	111.835	H5	O3	C6	108.294
H7	C6	H8	108.787	H7	C6	H9	109.565
H8	C6	H9	108.627

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.384
4	H	0.000
5	H	0.140
6	C	-0.433
7	H	0.210
8	H	0.255
9	H	0.211

	x	y	z	Total
	-2.469	0.813	-0.178	2.605
CHELPG
AIM
ESP

	x	y	z
x	3.345	0.257	0.001
y	0.257	3.565	0.046
z	0.001	0.046	3.203

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/aug-cc-pVTZ

States and conformations

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