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	hartrees
Energy at 0K	-192.069233
Energy at 298.15K	-192.074579
Nuclear repulsion energy	78.810666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3847	3673	11.44
2	A'	3731	3562	390.36
3	A'	3126	2984	50.82
4	A'	2991	2856	78.87
5	A'	1658	1583	79.31
6	A'	1527	1458	1.70
7	A'	1497	1429	8.58
8	A'	1443	1378	52.02
9	A'	1136	1085	11.30
10	A'	1115	1065	104.49
11	A'	322	307	279.16
12	A'	181	173	1.87
13	A'	73	69	49.04
14	A"	3961	3782	55.85
15	A"	3038	2900	92.60
16	A"	1505	1437	0.84
17	A"	1183	1129	0.72
18	A"	722	689	124.99
19	A"	226	216	11.38
20	A"	106	101	33.40
21	A"	57	54	44.08

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.277	0.000
O2	-0.938	0.034	0.000
O3	1.708	1.178	0.000
C4	-1.023	-1.366	0.000
H5	1.595	1.757	0.761
H6	1.595	1.757	-0.761
H7	-2.082	-1.635	0.000
H8	-0.564	-1.826	-0.888
H9	-0.564	-1.826	0.888

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9694	1.9308	1.9356	2.3045	2.3045	2.8266	2.3522	2.3522
O2	0.9694		2.8829	1.4024	3.1565	3.1565	2.0228	2.0950	2.0950
O3	1.9308	2.8829		3.7319	0.9626	0.9626	4.7193	3.8701	3.8701
C4	1.9356	1.4024	3.7319		4.1451	4.1451	1.0926	1.1001	1.1001
H5	2.3045	3.1565	0.9626	4.1451		1.5210	5.0595	4.4967	4.1856
H6	2.3045	3.1565	0.9626	4.1451	1.5210		5.0595	4.1856	4.4967
H7	2.8266	2.0228	4.7193	1.0926	5.0595	5.0595		1.7684	1.7684
H8	2.3522	2.0950	3.8701	1.1001	4.4967	4.1856	1.7684		1.7758
H9	2.3522	2.0950	3.8701	1.1001	4.1856	4.4967	1.7684	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.993	H1	O3	H5	100.166
H1	O3	H6	100.166	O2	H1	O3	166.747
O2	C4	H7	107.687	O2	C4	H8	113.123
O2	C4	H9	113.123	H5	O3	H6	104.376
H7	C4	H8	107.503	H7	C4	H9	107.503
H8	C4	H9	107.624

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

using model chemistry: B1B95/6-31G**

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	0.324
2	O	-0.584
3	O	-0.605
4	C	-0.101
5	H	0.332
6	H	0.332
7	H	0.119
8	H	0.092
9	H	0.092

	x	y	z
x	3.249	0.437	0.000
y	0.437	3.551	0.000
z	0.000	0.000	3.133

<r²>	98.180
(<r²>)^1/2	9.909

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

using model chemistry: B1B95/6-31G**

States and conformations

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