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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.451529
Energy at 298.15K	-189.454248
HF Energy	-188.834551
Nuclear repulsion energy	70.048205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3766	3600
2	A'	3108	2971
3	A'	1818	1738
4	A'	1445	1382
5	A'	1327	1269
6	A'	1135	1085
7	A'	636	608
8	A"	1050	1004
9	A"	667	637

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.034	-0.444
O3	1.162	0.112
H4	-0.378	1.450
H5	-0.646	-1.334

	C1	O2	O3	H4	H5
C1		1.3495	1.2031	1.0944	1.8719
O2	1.3495		2.2652	2.0045	0.9708
O3	1.2031	2.2652		2.0406	2.3146
H4	1.0944	2.0045	2.0406		2.7968
H5	1.8719	0.9708	2.3146	2.7968

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-189.443927
Energy at 298.15K
HF Energy	-188.825812
Nuclear repulsion energy	69.818635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3822	3654
2	A'	3008	2876
3	A'	1859	1777
4	A'	1460	1396
5	A'	1300	1243
6	A'	1114	1065
7	A'	662	633
8	A"	1032	986
9	A"	499	477

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.900	-0.629
O3	1.181	0.196
H4	-0.463	1.387
H5	-1.787	-0.247

	C1	O2	O3	H4	H5
C1		1.3569	1.1963	1.1021	1.8964
O2	1.3569		2.2385	2.0625	0.9659
O3	1.1963	2.2385		2.0299	3.0013
H4	1.1021	2.0625	2.0299		2.1035
H5	1.8964	0.9659	3.0013	2.1035

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.416		O2	C1	O3	125.000
O2	C1	H4	109.774		O3	C1	H4	125.226

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.282		O2	C1	O3	122.380
O2	C1	H4	113.619		O3	C1	H4	124.001