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	hartrees
Energy at 0K	-265.929269
Energy at 298.15K	-265.932731
Counterpoise corrected energy	-265.928563
CP Energy at 298.15K	-265.931957
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.055289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3782	82.47
2	A'	3685	3643	30.18
3	A'	3617	3576	47.60
4	A'	3031	2997	7.00
5	A'	1768	1748	332.66
6	A'	1571	1553	125.10
7	A'	1357	1341	8.61
8	A'	1228	1214	5.04
9	A'	1072	1060	258.63
10	A'	597	590	33.27
11	A'	280	277	165.50
12	A'	133	132	1.55
13	A'	76	76	15.87
14	A"	1009	997	6.63
15	A"	665	657	147.00
16	A"	328	324	78.13
17	A"	67	66	107.02
18	A"	42	42	83.78

Atom	x (Å)	y (Å)
H1	0.152	-1.982
O2	1.122	-2.087
O3	-0.977	-0.092
H4	1.288	-3.045
H5	-1.839	0.381
C6	0.000	0.867
O7	-0.219	2.062
H8	0.992	0.376

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9758	2.2017	1.5552	3.0899	2.8525	4.0610	2.5030
O2	0.9758		2.8959	0.9720	3.8546	3.1592	4.3603	2.4662
O3	2.2017	2.8959		3.7211	0.9831	1.3684	2.2831	2.0234
H4	1.5552	0.9720	3.7211		4.6379	4.1175	5.3243	3.4333
H5	3.0899	3.8546	0.9831	4.6379		1.9018	2.3342	2.8306
C6	2.8525	3.1592	1.3684	4.1175	1.9018		1.2155	1.1064
O7	4.0610	4.3603	2.2831	5.3243	2.3342	1.2155		2.0759
H8	2.5030	2.4662	2.0234	3.4333	2.8306	1.1064	2.0759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.967	H1	O3	H5	149.595
H1	O3	C6	103.601	O2	H1	O3	127.013
O3	C6	O7	124.055	O3	C6	H8	109.234
H5	O3	C6	106.804	O7	C6	H8	126.711

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

using model chemistry: PBEPBE/6-31+G**

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	0.367
2	O	-0.731
3	O	-0.429
4	H	0.372
5	H	0.374
6	C	0.252
7	O	-0.394
8	H	0.189

	x	y	z	Total
	-1.737	-2.787	0.000	3.284
CHELPG
AIM
ESP

	x	y	z
x	4.497	-0.138	0.000
y	-0.138	5.731	0.000
z	0.000	0.000	3.069

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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