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	hartrees
Energy at 0K	-379.182049
Energy at 298.15K	-379.188186
HF Energy	-379.182049
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	236.786446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2983	2966	0.00
2	A_g	2499	2485	0.00
3	A_g	1614	1604	0.00
4	A_g	1481	1472	0.00
5	A_g	1344	1336	0.00
6	A_g	1261	1254	0.00
7	A_g	674	670	0.00
8	A_g	241	240	0.00
9	A_g	184	183	0.00
10	A_u	1132	1125	157.48
11	A_u	987	982	26.84
12	A_u	203	202	7.23
13	A_u	81	81	1.27
14	B_g	1084	1078	0.00
15	B_g	1001	995	0.00
16	B_g	299	297	0.00
17	B_u	2984	2967	14.70
18	B_u	2701	2686	3954.52
19	B_u	1740	1730	684.60
20	B_u	1445	1436	6.60
21	B_u	1353	1345	42.51
22	B_u	1260	1253	214.83
23	B_u	727	723	24.86
24	B_u	347	345	96.77

Atom	x (Å)	y (Å)
C1	-1.819	0.006
C2	1.819	-0.006
O3	-1.251	1.124
O4	1.251	-1.124
O5	-1.251	-1.159
O6	1.251	1.159
H7	-2.932	-0.039
H8	2.932	0.039
H9	0.179	1.109
H10	-0.179	-1.109

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.6373	1.2535	3.2711	1.2961	3.2796	1.1140	4.7505	2.2820	1.9823
C2	3.6373		3.2711	1.2535	3.2796	1.2961	4.7505	1.1140	1.9823	2.2820
O3	1.2535	3.2711		3.3634	2.2831	2.5029	2.0436	4.3213	1.4306	2.4763
O4	3.2711	1.2535	3.3634		2.5029	2.2831	4.3213	2.0436	2.4763	1.4306
O5	1.2961	3.2796	2.2831	2.5029		3.4119	2.0196	4.3515	2.6815	1.0733
O6	3.2796	1.2961	2.5029	2.2831	3.4119		4.3515	2.0196	1.0733	2.6815
H7	1.1140	4.7505	2.0436	4.3213	2.0196	4.3515		5.8640	3.3160	2.9529
H8	4.7505	1.1140	4.3213	2.0436	4.3515	2.0196	5.8640		2.9529	3.3160
H9	2.2820	1.9823	1.4306	2.4763	2.6815	1.0733	3.3160	2.9529		2.2460
H10	1.9823	2.2820	2.4763	1.4306	1.0733	2.6815	2.9529	3.3160	2.2460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	116.311	C1	O5	H10	113.240
C2	O4	H10	116.311	C2	O6	H9	113.240
O3	C1	O5	127.130	O3	C1	H7	119.237
O3	H9	O6	176.682	O4	C2	O6	127.130
O4	C2	H8	119.237	O4	H10	O5	176.682
O5	C1	H7	113.633	O6	C2	H8	113.633

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.192
2	C	0.192
3	O	-0.270
4	O	-0.270
5	O	-0.146
6	O	-0.146
7	H	0.042
8	H	0.042
9	H	0.182
10	H	0.182

	x	y	z
x	7.638	0.451	0.000
y	0.451	5.947	0.000
z	0.000	0.000	2.704

<r²>	178.102
(<r²>)^1/2	13.345

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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