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	hartrees
Energy at 0K	-379.703292
Energy at 298.15K	-379.709166
HF Energy	-379.703292
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	235.332984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3109	2995	0.00
2	A_g	3074	2961	0.00
3	A_g	1708	1646	0.00
4	A_g	1467	1413	0.00
5	A_g	1407	1355	0.00
6	A_g	1250	1204	0.00
7	A_g	687	662	0.00
8	A_g	204	196	0.00
9	A_g	171	164	0.00
10	A_u	1096	1056	66.82
11	A_u	986	950	192.92
12	A_u	181	175	9.07
13	A_u	78	76	2.46
14	B_g	1075	1036	0.00
15	B_g	958	923	0.00
16	B_g	258	249	0.00
17	B_u	3212	3094	2087.02
18	B_u	3068	2956	367.61
19	B_u	1775	1710	828.68
20	B_u	1445	1393	2.60
21	B_u	1401	1349	49.29
22	B_u	1253	1207	365.85
23	B_u	715	689	43.31
24	B_u	267	257	68.18

Atom	x (Å)	y (Å)
C1	1.625	-1.000
C2	-1.625	1.000
O3	1.625	0.218
O4	-1.625	-0.218
O5	0.568	-1.777
O6	-0.568	1.777
H7	2.555	-1.580
H8	-2.555	1.580
H9	0.272	1.232
H10	-0.272	-1.232

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.8170	1.2183	3.3436	1.3123	3.5388	1.0953	4.9122	2.6105	1.9111
C2	3.8170		3.3436	1.2183	3.5388	1.3123	4.9122	1.0953	1.9111	2.6105
O3	1.2183	3.3436		3.2801	2.2583	2.6908	2.0239	4.3964	1.6914	2.3878
O4	3.3436	1.2183	3.2801		2.6908	2.2583	4.3964	2.0239	2.3878	1.6914
O5	1.3123	3.5388	2.2583	2.6908		3.7311	1.9968	4.5846	3.0235	1.0008
O6	3.5388	1.3123	2.6908	2.2583	3.7311		4.5846	1.9968	1.0008	3.0235
H7	1.0953	4.9122	2.0239	4.3964	1.9968	4.5846		6.0075	3.6219	2.8476
H8	4.9122	1.0953	4.3964	2.0239	4.5846	1.9968	6.0075		2.8476	3.6219
H9	2.6105	1.9111	1.6914	2.3878	3.0235	1.0008	3.6219	2.8476		2.5229
H10	1.9111	2.6105	2.3878	1.6914	1.0008	3.0235	2.8476	3.6219	2.5229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	126.821	C1	O5	H10	110.696
C2	O4	H10	126.821	C2	O6	H9	110.696
O3	C1	O5	126.301	O3	C1	H7	121.949
O3	H9	O6	176.183	O4	C2	O6	126.301
O4	C2	H8	121.949	O4	H10	O5	176.183
O5	C1	H7	111.750	O6	C2	H8	111.750

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

using model chemistry: B3LYPultrafine/TZVP

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	0.265
2	C	0.265
3	O	-0.412
4	O	-0.412
5	O	-0.267
6	O	-0.267
7	H	0.112
8	H	0.112
9	H	0.303
10	H	0.303

	x	y	z
x	6.663	-0.531	0.000
y	-0.531	7.224	0.000
z	0.000	0.000	3.400

<r²>	185.177
(<r²>)^1/2	13.608

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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