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	hartrees
Energy at 0K	-266.026632
Energy at 298.15K	-266.030042
Counterpoise corrected energy	-266.026527
CP Energy at 298.15K	-266.029950
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	115.365245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3762	90.09
2	A	3667	3643	46.08
3	A	3597	3574	48.89
4	A	2987	2967	13.70
5	A	1761	1750	325.14
6	A	1591	1581	89.15
7	A	1352	1344	6.30
8	A	1237	1229	2.23
9	A	1060	1053	247.15
10	A	1010	1003	4.48
11	A	656	652	123.34
12	A	602	598	31.81
13	A	335	333	83.62
14	A	243	241	106.00
15	A	119	118	4.52
16	A	83	83	97.41
17	A	51	51	6.70
18	A	49	48	29.42

Atom	x (Å)	y (Å)	z (Å)
H1	1.901	0.474	-0.002
O2	2.438	-0.336	-0.059
O3	-0.247	0.914	0.009
H4	3.301	-0.090	0.307
H5	-0.954	1.589	-0.058
C6	-0.865	-0.303	0.032
O7	-2.060	-0.460	-0.017
H8	-0.100	-1.096	0.100

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9730	2.1928	1.5407	3.0660	2.8735	4.0703	2.5454
O2	0.9730		2.9623	0.9696	3.9003	3.3047	4.5003	2.6540
O3	2.1928	2.9623		3.6996	0.9800	1.3648	2.2755	2.0177
H4	1.5407	0.9696	3.6996		4.5893	4.1812	5.3844	3.5530
H5	3.0660	3.9003	0.9800	4.5893		1.8958	2.3292	2.8224
C6	2.8735	3.3047	1.3648	4.1812	1.8958		1.2065	1.1048
O7	4.0703	4.5003	2.2755	5.3844	2.3292	1.2065		2.0645
H8	2.5454	2.6540	2.0177	3.5530	2.8224	1.1048	2.0645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.957	H1	O3	H5	147.668
H1	O3	C6	105.364	O2	H1	O3	135.055
O3	C6	O7	124.380	O3	C6	H8	109.114
H5	O3	C6	106.747	O7	C6	H8	126.506

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

using model chemistry: PBEPBE/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	0.223
2	O	-0.359
3	O	-0.184
4	H	0.145
5	H	0.136
6	C	0.044
7	O	-0.459
8	H	0.453

	x	y	z	Total
	1.534	2.293	0.651	2.834
CHELPG
AIM
ESP

	x	y	z
x	6.338	0.273	0.083
y	0.273	5.284	-0.051
z	0.083	-0.051	3.896

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

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