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	hartrees
Energy at 0K	-266.216037
Energy at 298.15K	-266.219765
HF Energy	-266.216037
Nuclear repulsion energy	117.184189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3973	3795	86.40
2	A	3845	3672	44.84
3	A	3814	3642	73.10
4	A	3110	2970	11.61
5	A	1867	1783	379.98
6	A	1619	1546	73.41
7	A	1451	1386	8.10
8	A	1304	1245	4.70
9	A	1144	1092	298.96
10	A	1079	1031	2.13
11	A	669	639	174.97
12	A	643	614	46.16
13	A	406	388	196.19
14	A	241	230	120.90
15	A	155	148	100.72
16	A	122	117	21.53
17	A	79	76	38.98
18	A	54	52	3.22

Atom	x (Å)	y (Å)	z (Å)
H1	1.963	0.523	-0.121
O2	2.425	-0.317	-0.083
O3	-0.298	0.948	0.008
H4	3.040	-0.246	0.646
H5	-1.019	1.590	-0.005
C6	-0.829	-0.287	0.008
O7	-2.000	-0.519	0.004
H8	-0.025	-1.033	0.010

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9595	2.3039	1.5292	3.1688	2.9092	4.0987	2.5271
O2	0.9595		3.0037	0.9569	3.9372	3.2547	4.4296	2.5535
O3	2.3039	3.0037		3.6019	0.9654	1.3441	2.2465	1.9992
H4	1.5292	0.9569	3.6019		4.5018	3.9209	5.0875	3.2274
H5	3.1688	3.9372	0.9654	4.5018		1.8866	2.3257	2.8045
C6	2.9092	3.2547	1.3441	3.9209	1.8866		1.1937	1.0962
O7	4.0987	4.4296	2.2465	5.0875	2.3257	1.1937		2.0404
H8	2.5271	2.5535	1.9992	3.2274	2.8045	1.0962	2.0404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.874	H1	O3	H5	148.727
H1	O3	C6	102.578	O2	H1	O3	129.194
O3	C6	O7	124.450	O3	C6	H8	109.598
H5	O3	C6	108.438	O7	C6	H8	125.952

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: wB97X-D/TZVP

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	0.283
2	O	-0.552
3	O	-0.345
4	H	0.273
5	H	0.300
6	C	0.239
7	O	-0.330
8	H	0.131

	x	y	z	Total
	1.403	2.455	1.212	3.076
CHELPG
AIM
ESP

	x	y	z
x	4.954	0.180	0.204
y	0.180	3.900	-0.034
z	0.204	-0.034	2.566

<r²>	125.497
(<r²>)^1/2	11.203

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)