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	hartrees
Energy at 0K	-189.994587
Energy at 298.15K	-190.000047
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3475	2.82
2	A'	3740	3387	399.34
3	A'	3265	2957	65.43
4	A'	3156	2858	57.54
5	A'	1806	1636	93.79
6	A'	1704	1543	1.54
7	A'	1643	1488	5.58
8	A'	1561	1413	80.00
9	A'	1203	1089	39.33
10	A'	1114	1009	72.82
11	A'	248	225	324.70
12	A'	202	183	45.21
13	A'	101	92	40.98
14	A"	3970	3596	31.93
15	A"	3183	2882	113.79
16	A"	1689	1529	0.85
17	A"	1257	1139	1.44
18	A"	828	750	277.29
19	A"	230	208	25.30
20	A"	122	110	11.94
21	A"	64	58	13.06

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.483	0.000
O2	-0.965	0.350	0.000
O3	1.850	0.676	0.000
C4	-1.275	-1.047	0.000
H5	2.355	0.925	0.784
H6	2.355	0.925	-0.784
H7	-2.352	-1.134	0.000
H8	-0.894	-1.561	-0.879
H9	-0.894	-1.561	0.879

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9738	1.8596	1.9917	2.5212	2.5212	2.8544	2.3979	2.3979
O2	0.9738		2.8331	1.4312	3.4593	3.4593	2.0317	2.1047	2.1047
O3	1.8596	2.8331		3.5680	0.9657	0.9657	4.5748	3.6472	3.6472
C4	1.9917	1.4312	3.5680		4.2048	4.2048	1.0805	1.0873	1.0873
H5	2.5212	3.4593	0.9657	4.2048		1.5682	5.1973	4.4162	4.0920
H6	2.5212	3.4593	0.9657	4.2048	1.5682		5.1973	4.0920	4.4162
H7	2.8544	2.0317	4.5748	1.0805	5.1973	5.1973		1.7552	1.7552
H8	2.3979	2.1047	3.6472	1.0873	4.4162	4.0920	1.7552		1.7587
H9	2.3979	2.1047	3.6472	1.0873	4.0920	4.4162	1.7552	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	110.367	H1	O3	H5	123.185
H1	O3	H6	123.185	O2	H1	O3	178.094
O2	C4	H7	107.149	O2	C4	H8	112.662
O2	C4	H9	112.662	H5	O3	H6	108.586
H7	C4	H8	108.123	H7	C4	H9	108.123
H8	C4	H9	107.943

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: HF_cp_opt/3-21G

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	-0.736
4	C	0.000
5	H	0.368
6	H	0.368
7	H	0.000
8	H	0.000
9	H	0.000

	x	y	z	Total
	4.407	-0.157	0.000	4.410
CHELPG
AIM
ESP

	x	y	z
x	0.175	0.144	0.000
y	0.144	0.465	0.000
z	0.000	0.000	1.012

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: HF_cp_opt/3-21G

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)