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	hartrees
Energy at 0K	-266.224507
Energy at 298.15K	-266.229672
HF Energy	-266.224507
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.928990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3855	3720	64.99
2	A	3626	3499	272.45
3	A	3259	3145	611.34
4	A	3043	2937	100.53
5	A	1794	1731	292.35
6	A	1674	1615	82.89
7	A	1486	1434	2.32
8	A	1401	1352	15.07
9	A	1236	1193	182.93
10	A	1081	1043	13.17
11	A	985	951	94.06
12	A	737	711	217.10
13	A	691	667	67.40
14	A	401	387	80.93
15	A	337	325	62.97
16	A	250	241	45.11
17	A	209	202	23.82
18	A	202	195	2.70

Atom	x (Å)	y (Å)	z (Å)
H1	0.428	0.940	-0.039
O2	-0.548	1.132	-0.003
O3	1.887	-0.016	-0.093
C4	-1.184	-0.027	0.017
O5	-0.669	-1.125	-0.002
H6	-2.273	0.125	0.056
H7	2.319	-0.059	0.766
H8	1.271	-0.773	-0.102

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9954	1.7450	1.8812	2.3387	2.8230	2.2857	1.9108
O2	0.9954		2.6933	1.3229	2.2604	1.9984	3.1989	2.6363
O3	1.7450	2.6933		3.0726	2.7868	4.1645	0.9633	0.9757
C4	1.8812	1.3229	3.0726		1.2126	1.1001	3.5826	2.5687
O5	2.3387	2.2604	2.7868	1.2126		2.0344	3.2639	1.9739
H6	2.8230	1.9984	4.1645	1.1001	2.0344		4.6504	3.6594
H7	2.2857	3.1989	0.9633	3.5826	3.2639	4.6504		1.5369
H8	1.9108	2.6363	0.9757	2.5687	1.9739	3.6594	1.5369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.639	H1	O3	H7	111.858
H1	O3	H8	84.171	O2	H1	O3	157.874
O2	C4	O5	126.070	O2	C4	H6	110.796
O5	C4	H6	123.134	H7	O3	H8	104.859

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

using model chemistry: B3LYP/6-31G(2df,p)

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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