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	hartrees
Energy at 0K	-264.778751
Energy at 298.15K	-264.782496
HF Energy	-264.778751
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.317047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4182	3800	93.76
2	A	4067	3695	26.42
3	A	4040	3670	113.57
4	A	3360	3053	17.98
5	A	2033	1847	449.62
6	A	1830	1663	111.94
7	A	1551	1409	16.87
8	A	1425	1294	11.71
9	A	1262	1147	320.40
10	A	1203	1093	1.20
11	A	710	645	211.53
12	A	693	629	63.52
13	A	378	344	234.86
14	A	216	197	144.87
15	A	134	122	92.56
16	A	119	108	6.91
17	A	88	80	32.30
18	A	64	58	9.61

Atom	x (Å)	y (Å)	z (Å)
H1	1.968	0.519	-0.119
O2	2.430	-0.309	-0.083
O3	-0.308	0.936	0.008
H4	3.030	-0.240	0.646
H5	-1.022	1.568	-0.005
C6	-0.830	-0.289	0.007
O7	-1.990	-0.511	0.003
H8	-0.045	-1.033	0.012

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9487	2.3179	1.5126	3.1709	2.9154	4.0924	2.5451
O2	0.9487		3.0089	0.9474	3.9296	3.2607	4.4254	2.5796
O3	2.3179	3.0089		3.5964	0.9535	1.3314	2.2186	1.9857
H4	1.5126	0.9474	3.5964		4.4844	3.9128	5.0687	3.2381
H5	3.1709	3.9296	0.9535	4.4844		1.8673	2.2935	2.7780
C6	2.9154	3.2607	1.3314	3.9128	1.8673		1.1815	1.0810
O7	4.0924	4.4254	2.2186	5.0687	2.2935	1.1815		2.0143
H8	2.5451	2.5796	1.9857	3.2381	2.7780	1.0810	2.0143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.834	H1	O3	H5	148.593
H1	O3	C6	102.676	O2	H1	O3	129.219
O3	C6	O7	123.872	O3	C6	H8	110.364
H5	O3	C6	108.483	O7	C6	H8	125.764

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

using model chemistry: HF/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	0.459
2	O	-0.891
3	O	-0.692
4	H	0.436
5	H	0.467
6	C	0.517
7	O	-0.513
8	H	0.217

	x	y	z	Total
	1.607	2.449	1.313	3.210
CHELPG
AIM
ESP

	x	y	z
x	3.781	0.004	0.243
y	0.004	3.093	-0.013
z	0.243	-0.013	1.889

<r²>	127.270
(<r²>)^1/2	11.281

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

using model chemistry: HF/TZVP

States and conformations

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