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	hartrees
Energy at 0K	-379.311115
Energy at 298.15K	-379.317108
HF Energy	-379.311115
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	236.349020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2981	2948	0.00
2	A_g	2654	2624	0.00
3	A_g	1609	1591	0.00
4	A_g	1458	1442	0.00
5	A_g	1349	1334	0.00
6	A_g	1237	1223	0.00
7	A_g	672	665	0.00
8	A_g	225	222	0.00
9	A_g	180	178	0.00
10	A_u	1102	1090	125.49
11	A_u	989	978	32.70
12	A_u	192	190	9.31
13	A_u	75	74	1.71
14	B_g	1055	1043	0.00
15	B_g	998	987	0.00
16	B_g	266	263	0.00
17	B_u	2985	2952	1.61
18	B_u	2808	2777	3432.36
19	B_u	1706	1686	742.03
20	B_u	1428	1412	0.72
21	B_u	1354	1338	39.70
22	B_u	1239	1225	265.81
23	B_u	718	709	26.55
24	B_u	315	311	91.80

Atom	x (Å)	y (Å)
C1	-1.822	0.012
C2	1.822	-0.012
O3	-1.252	1.124
O4	1.252	-1.124
O5	-1.252	-1.149
O6	1.252	1.149
H7	-2.924	-0.032
H8	2.924	0.032
H9	0.182	1.108
H10	-0.182	-1.108

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.6449	1.2496	3.2776	1.2935	3.2782	1.1029	4.7469	2.2846	1.9862
C2	3.6449		3.2776	1.2496	3.2782	1.2935	4.7469	1.1029	1.9862	2.2846
O3	1.2496	3.2776		3.3649	2.2729	2.5045	2.0325	4.3171	1.4343	2.4751
O4	3.2776	1.2496	3.3649		2.5045	2.2729	4.3171	2.0325	2.4751	1.4343
O5	1.2935	3.2782	2.2729	2.5045		3.3992	2.0114	4.3403	2.6744	1.0709
O6	3.2782	1.2935	2.5045	2.2729	3.3992		4.3403	2.0114	1.0709	2.6744
H7	1.1029	4.7469	2.0325	4.3171	2.0114	4.3403		5.8493	3.3089	2.9462
H8	4.7469	1.1029	4.3171	2.0325	4.3403	2.0114	5.8493		2.9462	3.3089
H9	2.2846	1.9862	1.4343	2.4751	2.6744	1.0709	3.3089	2.9462		2.2459
H10	1.9862	2.2846	2.4751	1.4343	1.0709	2.6744	2.9462	3.3089	2.2459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	116.526	C1	O5	H10	113.959
C2	O4	H10	116.526	C2	O6	H9	113.959
O3	C1	O5	126.691	O3	C1	H7	119.404
O3	H9	O6	177.176	O4	C2	O6	126.691
O4	C2	H8	119.404	O4	H10	O5	177.176
O5	C1	H7	113.905	O6	C2	H8	113.905

All results from a given calculation for C₂H₄O₄ (Formic acid dimer)

using model chemistry: PBEPBEultrafine/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	C	-0.066
2	C	-0.066
3	O	-0.405
4	O	-0.405
5	O	-0.235
6	O	-0.235
7	H	0.461
8	H	0.461
9	H	0.246
10	H	0.246

	x	y	z
x	8.846	0.365	0.000
y	0.365	7.790	0.000
z	0.000	0.000	4.621

<r²>	180.598
(<r²>)^1/2	13.439

All results from a given calculation for C2H4O4 (Formic acid dimer)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₄O₄ (Formic acid dimer)