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	hartrees
Energy at 0K	-264.781820
Energy at 298.15K	-264.785932
HF Energy	-264.781820
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.967630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4167	3786	114.63
2	A	4046	3676	51.47
3	A	4039	3670	140.83
4	A	3358	3051	21.22
5	A	2003	1820	484.77
6	A	1844	1675	108.77
7	A	1553	1411	13.16
8	A	1448	1316	25.72
9	A	1287	1169	289.95
10	A	1212	1101	1.10
11	A	728	662	214.50
12	A	699	636	61.10
13	A	520	472	315.87
14	A	284	258	126.10
15	A	162	148	85.72
16	A	155	141	37.57
17	A	88	80	16.87
18	A	82	74	15.96

Atom	x (Å)	y (Å)	z (Å)
H1	-1.837	0.431	-0.131
O2	-2.454	-0.291	-0.080
O3	0.233	0.916	-0.002
H4	-3.003	-0.105	0.668
C5	0.693	-0.180	0.004
O6	1.984	-0.442	0.010
H7	0.105	-1.087	0.007
H8	2.468	0.380	0.005

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9508	2.1303	1.5119	2.6065	3.9227	2.4688	4.3076
O2	0.9508		2.9467	0.9471	3.1503	4.4420	2.6814	4.9682
O3	2.1303	2.9467		3.4594	1.1878	2.2160	2.0064	2.2981
H4	1.5119	0.9471	3.4594		3.7565	5.0424	3.3263	5.5328
C5	2.6065	3.1503	1.1878	3.7565		1.3178	1.0811	1.8609
O6	3.9227	4.4420	2.2160	5.0424	1.3178		1.9869	0.9535
H7	2.4688	2.6814	2.0064	3.3263	1.0811	1.9869		2.7810
H8	4.3076	4.9682	2.2981	5.5328	1.8609	0.9535	2.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.619	H1	O3	C5	99.608
O2	H1	O3	143.131	O3	C5	O6	124.274
O3	C5	H7	124.266	C5	O6	H8	108.974
O6	C5	H7	111.460

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

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	0.471
2	O	-0.910
3	O	-0.550
4	H	0.431
5	C	0.534
6	O	-0.657
7	H	0.214
8	H	0.468

	x	y	z	Total
	1.551	0.479	1.330	2.099
CHELPG
AIM
ESP

	x	y	z
x	3.733	-0.083	-0.224
y	-0.083	3.176	0.027
z	-0.224	0.027	1.899

<r²>	126.810
(<r²>)^1/2	11.261

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)