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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	-189.357223
Energy at 298.15K	-189.359918
HF Energy	-188.794529
Nuclear repulsion energy	69.397345

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3718	3635
2	A'	3095	3026
3	A'	1771	1732
4	A'	1387	1357
5	A'	1299	1270
6	A'	1106	1081
7	A'	615	601
8	A"	1032	1010
9	A"	660	645

Atom	x (Å)	y (Å)
C1	0.000	0.427
O2	-1.044	-0.448
O3	1.174	0.112
H4	-0.382	1.465
H5	-0.655	-1.342

	C1	O2	O3	H4	H5
C1		1.3621	1.2152	1.1063	1.8858
O2	1.3621		2.2875	2.0241	0.9749
O3	1.2152	2.2875		2.0619	2.3360
H4	1.1063	2.0241	2.0619		2.8198
H5	1.8858	0.9749	2.3360	2.8198

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.350529
Energy at 298.15K
HF Energy	-188.786798
Nuclear repulsion energy	69.188439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3775	3691
2	A'	3010	2943
3	A'	1810	1770
4	A'	1395	1364
5	A'	1283	1254
6	A'	1085	1061
7	A'	638	624
8	A"	1008	986
9	A"	510	498

Atom	x (Å)	y (Å)
C1	0.000	0.392
O2	-0.909	-0.632
O3	1.192	0.194
H4	-0.463	1.404
H5	-1.802	-0.254

	C1	O2	O3	H4	H5
C1		1.3693	1.2085	1.1126	1.9146
O2	1.3693		2.2578	2.0838	0.9701
O3	1.2085	2.2578		2.0502	3.0279
H4	1.1126	2.0838	2.0502		2.1307
H5	1.9146	0.9701	3.0279	2.1307

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.413		O2	C1	O3	125.042
O2	C1	H4	109.731		O3	C1	H4	125.227

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.649		O2	C1	O3	122.178
O2	C1	H4	113.793		O3	C1	H4	124.030