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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	-189.533845
Energy at 298.15K	-189.536567
HF Energy	-188.850195
Nuclear repulsion energy	70.253192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3763	3763	78.34	59.93	0.20	0.33
2	A'	3130	3130	37.28	107.36	0.24	0.39
3	A'	1811	1811	314.66	11.87	0.19	0.32
4	A'	1422	1422	1.44	7.41	0.48	0.65
5	A'	1314	1314	14.78	1.09	0.32	0.48
6	A'	1134	1134	261.52	2.58	0.15	0.26
7	A'	630	630	42.40	3.66	0.45	0.62
8	A"	1068	1068	3.11	0.84	0.75	0.86
9	A"	684	684	139.20	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.032	-0.440
O3	1.160	0.110
H4	-0.377	1.443
H5	-0.646	-1.328

	C1	O2	O3	H4	H5
C1		1.3439	1.2010	1.0897	1.8641
O2	1.3439		2.2600	1.9935	0.9680
O3	1.2010	2.2600		2.0350	2.3086
H4	1.0897	1.9935	2.0350		2.7838
H5	1.8641	0.9680	2.3086	2.7838

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

using model chemistry: MP2=FULL/Def2TZVPP

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	-189.526806
Energy at 298.15K
HF Energy	-188.842440
Nuclear repulsion energy	70.034308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3833	3833	79.95	81.64	0.22	0.36
2	A'	3039	3039	69.63	104.29	0.24	0.38
3	A'	1848	1848	257.72	12.69	0.20	0.33
4	A'	1433	1433	0.03	7.04	0.50	0.67
5	A'	1283	1283	308.29	2.45	0.71	0.83
6	A'	1127	1127	52.18	6.80	0.31	0.47
7	A'	661	661	11.01	1.20	0.52	0.69
8	A"	1044	1044	0.01	0.96	0.75	0.86
9	A"	531	531	86.44	0.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.899	-0.623
O3	1.179	0.193
H4	-0.461	1.380
H5	-1.784	-0.245

	C1	O2	O3	H4	H5
C1		1.3503	1.1948	1.0965	1.8921
O2	1.3503		2.2324	2.0501	0.9627
O3	1.1948	2.2324		2.0244	2.9956
H4	1.0965	2.0501	2.0244		2.0958
H5	1.8921	0.9627	2.9956	2.0958

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.341		O2	C1	O3	125.167
O2	C1	H4	109.565		O3	C1	H4	125.268

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.620		O2	C1	O3	122.480
O2	C1	H4	113.430		O3	C1	H4	124.091