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	hartrees
Energy at 0K	-264.911454
Energy at 298.15K	-264.914883
Counterpoise corrected energy	-264.911335
CP Energy at 298.15K	-264.914736
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.710482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4218	3840	121.65
2	A	4114	3745	19.20
3	A	4084	3718	113.38
4	A	3273	2980	15.50
5	A	1987	1809	488.18
6	A	1745	1589	130.14
7	A	1538	1400	13.73
8	A	1409	1283	11.26
9	A	1245	1133	312.33
10	A	1199	1091	0.05
11	A	695	633	50.18
12	A	684	622	177.26
13	A	267	243	77.42
14	A	231	211	126.73
15	A	95	87	0.64
16	A	81	74	163.15
17	A	67	61	13.16
18	A	52	47	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	2.074	0.548	0.000
O2	2.459	-0.313	-0.000
O3	-0.345	0.935	-0.000
H4	3.392	-0.194	0.001
H5	-1.051	1.566	0.001
C6	-0.859	-0.288	-0.000
O7	-2.012	-0.518	0.000
H8	-0.072	-1.031	-0.001

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9422	2.4507	1.5122	3.2873	3.0500	4.2236	2.6646
O2	0.9422		3.0696	0.9406	3.9814	3.3182	4.4764	2.6314
O3	2.4507	3.0696		3.9046	0.9466	1.3264	2.2119	1.9854
H4	1.5122	0.9406	3.9046		4.7793	4.2523	5.4145	3.5642
H5	3.2873	3.9814	0.9466	4.7793		1.8638	2.2957	2.7757
C6	3.0500	3.3182	1.3264	4.2523	1.8638		1.1764	1.0825
O7	4.2236	4.4764	2.2119	5.4145	2.2957	1.1764		2.0068
H8	2.6646	2.6314	1.9854	3.5642	2.7757	1.0825	2.0068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.868	H1	O3	H5	147.310
H1	O3	C6	103.674	O2	H1	O3	123.208
O3	C6	O7	124.096	O3	C6	H8	110.602
H5	O3	C6	109.016	O7	C6	H8	125.302

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

using model chemistry: HF/aug-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	0.251
2	O	-0.412
3	O	-0.258
4	H	0.167
5	H	0.178
6	C	-0.027
7	O	-0.583
8	H	0.684

	x	y	z	Total
	2.436	2.445	0.002	3.451
CHELPG
AIM
ESP

	x	y	z
x	4.949	0.151	-0.001
y	0.151	4.182	0.000
z	-0.001	0.000	3.188

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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