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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	-189.653816
Energy at 298.15K	-189.656538
HF Energy	-188.856364
Nuclear repulsion energy	70.403040

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3774	3774
2	A'	3101	3101
3	A'	1823	1823
4	A'	1415	1415
5	A'	1322	1322
6	A'	1139	1139
7	A'	633	633
8	A"	1063	1063
9	A"	676	676

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.029	-0.439
O3	1.156	0.108
H4	-0.374	1.447
H5	-0.647	-1.326

	C1	O2	O3	H4	H5
C1		1.3414	1.1980	1.0915	1.8630
O2	1.3414		2.2527	1.9968	0.9653
O3	1.1980	2.2527		2.0329	2.3038
H4	1.0915	1.9968	2.0329		2.7861
H5	1.8630	0.9653	2.3038	2.7861

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

using model chemistry: QCISD(T)=FULL/cc-pVQZ

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	-189.646974
Energy at 298.15K
HF Energy	-188.848756
Nuclear repulsion energy	70.175189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3837	3837
2	A'	3014	3014
3	A'	1863	1863
4	A'	1429	1429
5	A'	1295	1295
6	A'	1125	1125
7	A'	662	662
8	A"	1042	1042
9	A"	526	526

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.896	-0.623
O3	1.176	0.193
H4	-0.460	1.381
H5	-1.782	-0.252

	C1	O2	O3	H4	H5
C1		1.3476	1.1916	1.0979	1.8923
O2	1.3476		2.2270	2.0504	0.9603
O3	1.1916	2.2270		2.0218	2.9917
H4	1.0979	2.0504	2.0218		2.1014
H5	1.8923	0.9603	2.9917	2.1014

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.595		O2	C1	O3	124.937
O2	C1	H4	109.898		O3	C1	H4	125.165

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.998		O2	C1	O3	122.460
O2	C1	H4	113.559		O3	C1	H4	123.981