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	hartrees
Energy at 0K	-264.911920
Energy at 298.15K	-264.915307
HF Energy	-264.911920
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.711142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4217	3815	122.39
2	A	4114	3721	19.08
3	A	4083	3694	113.72
4	A	3273	2960	15.79
5	A	1987	1798	487.25
6	A	1745	1579	129.88
7	A	1536	1390	13.58
8	A	1409	1274	11.30
9	A	1245	1126	311.97
10	A	1198	1084	0.05
11	A	695	629	49.98
12	A	683	618	176.57
13	A	267	241	77.34
14	A	231	209	126.83
15	A	96	86	0.80
16	A	68	61	161.90
17	A	65	59	13.19
18	A	51	46	1.76

Atom	x (Å)	y (Å)	z (Å)
H1	2.071	0.545	0.002
O2	2.460	-0.313	0.000
O3	-0.343	0.933	-0.001
H4	3.393	-0.189	0.004
H5	-1.046	1.566	0.004
C6	-0.861	-0.288	-0.002
O7	-2.015	-0.515	0.002
H8	-0.076	-1.034	-0.009

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9422	2.4446	1.5122	3.2801	3.0476	4.2209	2.6656
O2	0.9422		3.0675	0.9406	3.9783	3.3211	4.4797	2.6374
O3	2.4446	3.0675		3.9005	0.9466	1.3264	2.2119	1.9854
H4	1.5122	0.9406	3.9005		4.7735	4.2545	5.4174	3.5706
H5	3.2801	3.9783	0.9466	4.7735		1.8639	2.2958	2.7758
C6	3.0476	3.3211	1.3264	4.2545	1.8639		1.1763	1.0826
O7	4.2209	4.4797	2.2119	5.4174	2.2958	1.1763		2.0069
H8	2.6656	2.6374	1.9854	3.5706	2.7758	1.0826	2.0069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.872	H1	O3	H5	147.124
H1	O3	C6	103.848	O2	H1	O3	123.550
O3	C6	O7	124.096	O3	C6	H8	110.601
H5	O3	C6	109.025	O7	C6	H8	125.304

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

using model chemistry: HF/daug-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	0.350
2	O	-0.589
3	O	-0.731
4	H	0.222
5	H	0.267
6	C	0.087
7	O	-1.178
8	H	1.572

	x	y	z	Total
	2.422	2.444	0.004	3.441
CHELPG
AIM
ESP

	x	y	z
x	4.962	0.153	-0.004
y	0.153	4.206	0.002
z	-0.004	0.002	3.219

<r²>	131.716
(<r²>)^1/2	11.477

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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