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	hartrees
Energy at 0K	-192.014485
Energy at 298.15K	-192.019892
Nuclear repulsion energy	39.971262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3758	66.48
2	A	3741	3704	37.08
3	A	3531	3496	472.27
4	A	3065	3034	15.05
5	A	3005	2975	35.93
6	A	2944	2915	53.92
7	A	1612	1596	38.72
8	A	1457	1442	6.50
9	A	1445	1431	4.40
10	A	1425	1411	2.65
11	A	1329	1316	22.99
12	A	1134	1123	0.04
13	A	1049	1038	2.80
14	A	1009	999	121.34
15	A	638	632	53.73
16	A	388	384	42.67
17	A	294	291	169.69
18	A	178	176	3.60
19	A	113	111	108.09
20	A	65	64	15.29
21	A	50	50	10.51

Atom	x (Å)	y (Å)	z (Å)
H1	1.180	0.131	-0.053
O2	2.086	-0.210	0.107
O3	-0.646	0.659	-0.106
H4	2.597	0.088	-0.659
H5	-0.793	1.240	0.656
C6	-1.536	-0.461	0.003
H7	-2.590	-0.142	-0.023
H8	-1.341	-1.100	-0.866
H9	-1.351	-1.045	0.917

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9805	1.9024	1.5415	2.3721	2.7811	3.7803	2.9214	2.9551
O2	0.9805		2.8749	0.9678	3.2694	3.6325	4.6781	3.6724	3.6286
O3	1.9024	2.8749		3.3398	0.9692	1.4345	2.1036	2.0381	2.1089
H4	1.5415	0.9678	3.3398		3.8145	4.2221	5.2312	4.1192	4.3996
H5	2.3721	3.2694	0.9692	3.8145		1.9677	2.3661	2.8444	2.3667
C6	2.7811	3.6325	1.4345	4.2221	1.9677		1.1011	1.0956	1.1011
H7	3.7803	4.6781	2.1036	5.2312	2.3661	1.1011		1.7853	1.7985
H8	2.9214	3.6724	2.0381	4.1192	2.8444	1.0956	1.7853		1.7837
H9	2.9551	3.6286	2.1089	4.3996	2.3667	1.1011	1.7985	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.597	H1	O3	H5	106.841
H1	O3	C6	112.146	O2	H1	O3	170.998
O3	C6	H7	111.448	O3	C6	H8	106.559
O3	C6	H9	111.883	H5	O3	C6	108.332
H7	C6	H8	108.732	H7	C6	H9	109.512
H8	C6	H9	108.580

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

using model chemistry: PBEPBEultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.510
4	H	0.000
5	H	0.166
6	C	0.260
7	H	0.028
8	H	0.027
9	H	0.029

	x	y	z	Total
	-2.447	0.807	-0.209	2.585
CHELPG
AIM
ESP

	x	y	z
x	3.160	0.246	0.009
y	0.246	3.378	0.045
z	0.009	0.045	3.023

<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/6-311+G(3df,2pd)

States and conformations

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