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	hartrees
Energy at 0K	-266.315132
Energy at 298.15K	-266.318551
Counterpoise corrected energy	-266.315022
CP Energy at 298.15K	-266.318421
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.181282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3889	3762	105.10
2	A	3776	3653	35.07
3	A	3721	3600	67.60
4	A	3076	2976	11.75
5	A	1815	1756	362.24
6	A	1626	1574	108.92
7	A	1407	1361	7.14
8	A	1283	1241	2.98
9	A	1104	1068	276.35
10	A	1059	1025	2.08
11	A	662	641	139.75
12	A	628	608	34.19
13	A	317	307	58.23
14	A	265	256	135.09
15	A	121	117	2.38
16	A	63	61	33.98
17	A	57	56	11.31
18	A	40	39	105.88

Atom	x (Å)	y (Å)	z (Å)
H1	1.912	0.484	-0.000
O2	2.417	-0.337	-0.001
O3	-0.254	0.911	0.000
H4	3.342	-0.078	0.002
H5	-0.949	1.589	-0.001
C6	-0.859	-0.301	0.001
O7	-2.044	-0.462	-0.001
H8	-0.100	-1.089	0.002

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9640	2.2083	1.5369	3.0667	2.8800	4.0679	2.5541
O2	0.9640		2.9486	0.9611	3.8776	3.2756	4.4626	2.6264
O3	2.2083	2.9486		3.7306	0.9700	1.3546	2.2559	2.0067
H4	1.5369	0.9611	3.7306		4.6036	4.2069	5.4001	3.5873
H5	3.0667	3.8776	0.9700	4.6036		1.8919	2.3250	2.8095
C6	2.8800	3.2756	1.3546	4.2069	1.8919		1.1963	1.0944
O7	4.0679	4.4626	2.2559	5.4001	2.3250	1.1963		2.0432
H8	2.5541	2.6264	2.0067	3.5873	2.8095	1.0944	2.0432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.948	H1	O3	H5	146.856
H1	O3	C6	105.340	O2	H1	O3	132.709
O3	C6	O7	124.228	O3	C6	H8	109.594
H5	O3	C6	107.804	O7	C6	H8	126.178

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.236
2	O	-0.369
3	O	-0.216
4	H	0.143
5	H	0.139
6	C	0.055
7	O	-0.511
8	H	0.524

	x	y	z	Total
	1.814	2.385	0.007	2.996
CHELPG
AIM
ESP

	x	y	z
x	5.921	0.238	0.002
y	0.238	4.932	-0.001
z	0.002	-0.001	3.665

<r²>	129.300
(<r²>)^1/2	11.371

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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