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	hartrees
Energy at 0K	-379.615781
Energy at 298.15K	-379.621740
HF Energy	-379.615781
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	235.542788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3085	2994	0.00
2	A_g	3024	2935	0.00
3	A_g	1686	1636	0.00
4	A_g	1478	1435	0.00
5	A_g	1388	1347	0.00
6	A_g	1255	1218	0.00
7	A_g	681	661	0.00
8	A_g	214	208	0.00
9	A_g	178	173	0.00
10	A_u	1106	1073	73.10
11	A_u	1001	972	114.95
12	A_u	188	182	10.59
13	A_u	78	76	2.16
14	B_g	1078	1046	0.00
15	B_g	986	956	0.00
16	B_g	266	258	0.00
17	B_u	3151	3058	1964.98
18	B_u	3072	2981	804.54
19	B_u	1761	1709	807.23
20	B_u	1448	1405	0.19
21	B_u	1387	1346	43.01
22	B_u	1259	1221	320.63
23	B_u	717	696	37.98
24	B_u	285	277	74.63

Atom	x (Å)	y (Å)
C1	1.637	-0.962
C2	-1.637	0.962
O3	1.637	0.263
O4	-1.637	-0.263
O5	0.578	-1.740
O6	-0.578	1.740
H7	2.574	-1.542
H8	-2.574	1.542
H9	0.265	1.191
H10	-0.265	-1.191

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.7983	1.2256	3.3484	1.3145	3.4941	1.1016	4.8997	2.5534	1.9155
C2	3.7983		3.3484	1.2256	3.4941	1.3145	4.8997	1.1016	1.9155	2.5534
O3	1.2256	3.3484		3.3167	2.2664	2.6621	2.0338	4.4013	1.6567	2.3939
O4	3.3484	1.2256	3.3167		2.6621	2.2664	4.4013	2.0338	2.3939	1.6567
O5	1.3145	3.4941	2.2664	2.6621		3.6669	2.0064	4.5503	2.9474	1.0055
O6	3.4941	1.3145	2.6621	2.2664	3.6669		4.5503	2.0064	1.0055	2.9474
H7	1.1016	4.8997	2.0338	4.4013	2.0064	4.5503		6.0012	3.5779	2.8603
H8	4.8997	1.1016	4.4013	2.0338	4.5503	2.0064	6.0012		2.8603	3.5779
H9	2.5534	1.9155	1.6567	2.3939	2.9474	1.0055	3.5779	2.8603		2.4394
H10	1.9155	2.5534	2.3939	1.6567	1.0055	2.9474	2.8603	3.5779	2.4394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	124.042	C1	O5	H10	110.601
C2	O4	H10	124.042	C2	O6	H9	110.601
O3	C1	O5	126.277	O3	C1	H7	121.743
O3	H9	O6	179.079	O4	C2	O6	126.277
O4	C2	H8	121.743	O4	H10	O5	179.079
O5	C1	H7	111.980	O6	C2	H8	111.980

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

using model chemistry: B3LYPultrafine/aug-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	0.869
2	C	0.869
3	O	-0.419
4	O	-0.419
5	O	-0.222
6	O	-0.222
7	H	-0.425
8	H	-0.425
9	H	0.197
10	H	0.197

	x	y	z
x	7.713	-0.541	0.000
y	-0.541	7.954	0.000
z	0.000	0.000	4.419

<r²>	183.535
(<r²>)^1/2	13.547

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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

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