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	hartrees
Energy at 0K	-192.029053
Energy at 298.15K	-192.034858
HF Energy	-192.029053
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3661	42.50
2	A	3664	3592	18.92
3	A	3515	3446	244.11
4	A	3091	3030	32.64
5	A	3036	2976	44.83
6	A	2968	2910	60.81
7	A	1730	1696	52.81
8	A	1511	1481	3.23
9	A	1498	1469	2.55
10	A	1470	1441	3.52
11	A	1374	1347	27.27
12	A	1162	1139	0.82
13	A	1073	1052	13.97
14	A	1011	991	104.54
15	A	654	641	160.92
16	A	531	521	30.58
17	A	285	280	229.32
18	A	195	192	3.28
19	A	154	151	81.04
20	A	123	121	36.98
21	A	95	93	36.23

Atom	x (Å)	y (Å)	z (Å)
H1	-1.101	0.354	0.166
O2	-1.929	-0.092	-0.117
O3	0.786	0.759	0.148
H4	-2.232	-0.531	0.695
H5	0.732	1.161	-0.738
C6	1.263	-0.586	-0.035
H7	2.238	-0.606	-0.549
H8	1.391	-1.004	0.971
H9	0.534	-1.201	-0.586

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9820	1.9307	1.5305	2.1978	2.5525	3.5479	2.9505	2.3794
O2	0.9820		2.8580	0.9716	3.0064	3.2314	4.2214	3.6112	2.7424
O3	1.9307	2.8580		3.3282	0.9741	1.4385	2.1111	2.0375	2.1081
H4	1.5305	0.9716	3.3282		3.7021	3.5714	4.6413	3.6648	3.1219
H5	2.1978	3.0064	0.9741	3.7021		1.9567	2.3296	2.8359	2.3756
C6	2.5525	3.2314	1.4385	3.5714	1.9567		1.1028	1.0969	1.1016
H7	3.5479	4.2214	2.1111	4.6413	2.3296	1.1028		1.7854	1.8053
H8	2.9505	3.6112	2.0375	3.6648	2.8359	1.0969	1.7854		1.7884
H9	2.3794	2.7424	2.1081	3.1219	2.3756	1.1016	1.8053	1.7884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.442	H1	O3	H5	93.928
H1	O3	C6	98.229	O2	H1	O3	156.516
O3	C6	H7	111.685	O3	C6	H8	106.171
O3	C6	H9	111.645	H5	O3	C6	107.077
H7	C6	H8	108.507	H7	C6	H9	109.918
H8	C6	H9	108.761

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

using model chemistry: B97D3/6-31G*

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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You are here: Calculated > Energy > Optimized > Energy

Number	Element	Mulliken
1	H	0.396
2	O	-0.812
3	O	-0.593
4	H	0.372
5	H	0.403
6	C	-0.250
7	H	0.148
8	H	0.169
9	H	0.167

	x	y	z	Total
	1.850	-0.623	0.240	1.967
CHELPG
AIM
ESP

	x	y	z
x	3.790	0.026	-0.183
y	0.026	3.079	-0.286
z	-0.183	-0.286	3.131

<r²>	84.621
(<r²>)^1/2	9.199

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

using model chemistry: B97D3/6-31G*

States and conformations

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