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	hartrees
Energy at 0K	-266.032721
Energy at 298.15K	-266.036201
HF Energy	-266.032721
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	115.383003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3749	76.82
2	A	3680	3635	39.67
3	A	3610	3567	47.00
4	A	2986	2950	15.00
5	A	1770	1748	309.09
6	A	1602	1583	52.16
7	A	1352	1335	6.50
8	A	1239	1224	1.59
9	A	1062	1050	246.59
10	A	1017	1005	4.39
11	A	664	656	125.27
12	A	604	596	37.90
13	A	389	384	162.77
14	A	200	197	83.41
15	A	129	127	59.97
16	A	110	109	26.38
17	A	58	57	19.39
18	A	49	49	17.77

Atom	x (Å)	y (Å)	z (Å)
H1	1.982	0.525	-0.113
O2	2.451	-0.322	-0.087
O3	-0.295	0.954	0.007
H4	3.060	-0.254	0.661
H5	-1.025	1.603	-0.006
C6	-0.842	-0.286	0.009
O7	-2.023	-0.523	0.003
H8	-0.030	-1.036	0.016

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9689	2.3202	1.5392	3.1954	2.9407	4.1414	2.5499
O2	0.9689		3.0301	0.9665	3.9740	3.2951	4.4799	2.5845
O3	2.3202	3.0301		3.6258	0.9759	1.3557	2.2733	2.0077
H4	1.5392	0.9665	3.6258		4.5362	3.9566	5.1328	3.2525
H5	3.1954	3.9740	0.9759	4.5362		1.8975	2.3483	2.8195
C6	2.9407	3.2951	1.3557	3.9566	1.8975		1.2045	1.1050
O7	4.1414	4.4799	2.2733	5.1328	2.3483	1.2045		2.0577
H8	2.5499	2.5845	2.0077	3.2525	2.8195	1.1050	2.0577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.365	H1	O3	H5	148.835
H1	O3	C6	103.102	O2	H1	O3	129.493
O3	C6	O7	125.129	O3	C6	H8	108.932
H5	O3	C6	107.832	O7	C6	H8	125.940

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.212
2	O	-0.413
3	O	-0.232
4	H	0.202
5	H	0.203
6	C	0.195
7	O	-0.250
8	H	0.083

	x	y	z	Total
	0.924	2.112	1.298	2.646
CHELPG
AIM
ESP

	x	y	z
x	5.611	0.177	0.186
y	0.177	4.586	-0.024
z	0.186	-0.024	3.124

<r²>	130.718
(<r²>)^1/2	11.433

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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