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	hartrees
Energy at 0K	-264.413408
Energy at 298.15K	-264.419007
Nuclear repulsion energy	8.627741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3464	3433	3.27
2	A	2999	2972	25.61
3	A	2909	2883	540.17
4	A	2301	2280	811.39
5	A	1723	1707	110.42
6	A	1615	1600	166.28
7	A	1505	1491	71.01
8	A	1357	1345	21.17
9	A	1186	1175	179.31
10	A	1173	1163	172.40
11	A	1014	1005	10.22
12	A	842	834	286.74
13	A	711	704	3.87
14	A	517	512	88.14
15	A	400	397	14.83
16	A	327	324	136.67
17	A	258	256	52.66
18	A	239	237	20.69

Atom	x (Å)	y (Å)	z (Å)
H1	0.580	0.924	-0.004
O2	-0.485	1.165	0.010
O3	1.744	-0.017	-0.091
C4	-1.154	-0.010	0.008
O5	-0.630	-1.153	0.006
H6	-2.244	0.161	0.010
H7	2.457	-0.156	0.598
H8	1.096	-0.828	-0.049

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0914	1.5000	1.9691	2.4035	2.9250	2.2478	1.8273
O2	1.0914		2.5251	1.3521	2.3225	2.0257	3.2776	2.5448
O3	1.5000	2.5251		2.8998	2.6333	3.9934	1.0006	1.0386
C4	1.9691	1.3521	2.8998		1.2576	1.1034	3.6616	2.3951
O5	2.4035	2.3225	2.6333	1.2576		2.0813	3.2972	1.7573
H6	2.9250	2.0257	3.9934	1.1034	2.0813		4.7480	3.4842
H7	2.2478	3.2776	1.0006	3.6616	3.2972	4.7480		1.6495
H8	1.8273	2.5448	1.0386	2.3951	1.7573	3.4842	1.6495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	106.905	H1	O3	H7	126.878
H1	O3	H8	90.193	O2	H1	O3	153.699
O2	C4	O5	125.703	O2	C4	H6	110.769
O5	C4	H6	123.528	H7	O3	H8	107.959

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

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	0.000
2	O	0.000
3	O	-0.617
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.320
8	H	0.297

	x	y	z	Total
	1.339	-0.300	1.416	1.971
CHELPG
AIM
ESP

	x	y	z
x	0.745	0.461	0.349
y	0.461	0.610	-0.007
z	0.349	-0.007	0.736

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/3-21G

States and conformations

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