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	hartrees
Energy at 0K	-264.790273
Energy at 298.15K	-264.795106
HF Energy	-264.790273
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.120120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4157	3777	128.30
2	A	4024	3656	104.51
3	A	3824	3475	487.21
4	A	3315	3012	76.45
5	A	1997	1814	465.42
6	A	1831	1663	143.35
7	A	1574	1430	5.03
8	A	1526	1387	28.80
9	A	1342	1219	281.24
10	A	1204	1094	0.73
11	A	937	852	239.51
12	A	748	680	66.83
13	A	578	525	244.33
14	A	352	320	115.18
15	A	247	224	77.83
16	A	218	198	29.89
17	A	179	162	52.74
18	A	166	151	7.98

Atom	x (Å)	y (Å)	z (Å)
H1	0.351	0.972	-0.029
O2	-0.603	1.112	0.000
O3	1.964	0.004	-0.083
C4	-1.222	-0.040	0.014
O5	-0.700	-1.111	0.002
H6	-2.297	0.095	0.041
H7	2.540	-0.071	0.666
H8	1.454	-0.801	-0.113

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9645	1.8817	1.8716	2.3336	2.7908	2.5222	2.0900
O2	0.9645		2.7967	1.3086	2.2251	1.9768	3.4234	2.8113
O3	1.8817	2.7967		3.1878	2.8892	4.2637	0.9480	0.9532
C4	1.8716	1.3086	3.1878		1.1909	1.0837	3.8185	2.7853
O5	2.3336	2.2251	2.8892	1.1909		2.0011	3.4675	2.1798
H6	2.7908	1.9768	4.2637	1.0837	2.0011		4.8802	3.8599
H7	2.5222	3.4234	0.9480	3.8185	3.4675	4.8802		1.5226
H8	2.0900	2.8113	0.9532	2.7853	2.1798	3.8599	1.5226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	109.930	H1	O3	H7	122.602
H1	O3	H8	88.702	O2	H1	O3	157.367
O2	C4	O5	125.735	O2	C4	H6	111.101
O5	C4	H6	123.164	H7	O3	H8	106.430

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

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	0.522
2	O	-0.696
3	O	-0.911
4	C	0.538
5	O	-0.560
6	H	0.178
7	H	0.449
8	H	0.480

	x	y	z	Total
	0.452	0.112	1.383	1.460
CHELPG
AIM
ESP

	x	y	z
x	3.622	-0.132	0.194
y	-0.132	3.385	0.003
z	0.194	0.003	1.877

<r²>	96.530
(<r²>)^1/2	9.825

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)