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	hartrees
Energy at 0K	-377.454002
Energy at 298.15K	-377.460414
HF Energy	-377.454002
Nuclear repulsion energy	236.505236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	3017	0.00
2	A_g	2141	2067	0.00
3	A_g	1618	1562	0.00
4	A_g	1456	1406	0.00
5	A_g	1358	1312	0.00
6	A_g	1259	1216	0.00
7	A_g	675	652	0.00
8	A_g	307	296	0.00
9	A_g	193	186	0.00
10	A_u	1243	1200	328.58
11	A_u	1040	1004	36.91
12	A_u	218	210	13.21
13	A_u	94	91	0.55
14	B_g	1191	1150	0.00
15	B_g	1059	1022	0.00
16	B_g	314	303	0.00
17	B_u	3122	3015	61.85
18	B_u	2420	2337	4023.25
19	B_u	1665	1608	517.69
20	B_u	1508	1457	133.80
21	B_u	1427	1378	105.06
22	B_u	1253	1210	185.16
23	B_u	731	706	13.50
24	B_u	437	422	94.16

Atom	x (Å)	y (Å)
C1	-1.826	0.011
C2	1.826	-0.011
O3	-1.256	1.146
O4	1.256	-1.146
O5	-1.256	-1.170
O6	1.256	1.170
H7	-2.916	-0.034
H8	2.916	0.034
H9	0.175	1.207
H10	-0.175	-1.207

	C1	C2	O3	O4	O5	O6	H7	H8	H9	H10
C1		3.6518	1.2693	3.2919	1.3117	3.2924	1.0914	4.7422	2.3310	2.0513
C2	3.6518		3.2919	1.2693	3.2924	1.3117	4.7422	1.0914	2.0513	2.3310
O3	1.2693	3.2919		3.4000	2.3156	2.5121	2.0369	4.3178	1.4327	2.5886
O4	3.2919	1.2693	3.4000		2.5121	2.3156	4.3178	2.0369	2.5886	1.4327
O5	1.3117	3.2924	2.3156	2.5121		3.4330	2.0115	4.3426	2.7744	1.0812
O6	3.2924	1.3117	2.5121	2.3156	3.4330		4.3426	2.0115	1.0812	2.7744
H7	1.0914	4.7422	2.0369	4.3178	2.0115	4.3426		5.8330	3.3315	2.9811
H8	4.7422	1.0914	4.3178	2.0369	4.3426	2.0115	5.8330		2.9811	3.3315
H9	2.3310	2.0513	1.4327	2.5886	2.7744	1.0812	3.3315	2.9811		2.4387
H10	2.0513	2.3310	2.5886	1.4327	1.0812	2.7744	2.9811	3.3315	2.4387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O3	H9	119.119	C1	O5	H10	117.696
C2	O4	H10	119.119	C2	O6	H9	117.696
O3	C1	O5	127.571	O3	C1	H7	119.082
O3	H9	O6	175.614	O4	C2	O6	127.571
O4	C2	H8	119.082	O4	H10	O5	175.614
O5	C1	H7	113.347	O6	C2	H8	113.347

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

using model chemistry: TPSSh/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	C	0.438
2	C	0.438
3	O	-0.519
4	O	-0.519
5	O	-0.558
6	O	-0.558
7	H	0.240
8	H	0.240
9	H	0.399
10	H	0.399

	x	y	z
x	6.547	0.359	0.000
y	0.359	5.286	0.000
z	0.000	0.000	1.727

<r²>	176.236
(<r²>)^1/2	13.275

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

using model chemistry: TPSSh/3-21G*

States and conformations

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