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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	-189.371463
Energy at 298.15K	-189.374190
HF Energy	-188.834446
Nuclear repulsion energy	70.042596

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'	3772	3576	69.72	64.26	0.22	0.37
2	A'	3145	2981	40.47	109.84	0.26	0.42
3	A'	1811	1717	321.08	12.21	0.19	0.31
4	A'	1449	1374	1.79	9.53	0.51	0.68
5	A'	1319	1250	11.86	0.97	0.66	0.79
6	A'	1139	1080	276.58	2.77	0.14	0.24
7	A'	636	603	43.58	4.45	0.52	0.68
8	A"	1063	1008	3.25	1.40	0.75	0.86
9	A"	678	643	157.88	0.71	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.035	-0.441
O3	1.163	0.110
H4	-0.379	1.447
H5	-0.649	-1.332

	C1	O2	O3	H4	H5
C1		1.3481	1.2046	1.0926	1.8710
O2	1.3481		2.2664	1.9995	0.9710
O3	1.2046	2.2664		2.0412	2.3162
H4	1.0926	1.9995	2.0412		2.7929
H5	1.8710	0.9710	2.3162	2.7929

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

using model chemistry: MP2/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.363664
Energy at 298.15K
HF Energy	-188.825764
Nuclear repulsion energy	69.822326

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'	3837	3637	71.61	87.76	0.25	0.39
2	A'	3046	2887	78.51	107.08	0.26	0.41
3	A'	1848	1752	260.09	13.54	0.16	0.28
4	A'	1465	1388	0.03	8.83	0.59	0.74
5	A'	1289	1222	313.85	3.86	0.69	0.81
6	A'	1119	1061	59.36	6.31	0.36	0.53
7	A'	664	629	12.92	1.47	0.58	0.74
8	A"	1042	988	0.05	1.48	0.75	0.86
9	A"	512	485	100.15	0.85	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.901	-0.626
O3	1.182	0.194
H4	-0.461	1.385
H5	-1.788	-0.243

	C1	O2	O3	H4	H5
C1		1.3550	1.1980	1.1002	1.8957
O2	1.3550		2.2390	2.0584	0.9659
O3	1.1980	2.2390		2.0299	3.0025
H4	1.1002	2.0584	2.0299		2.1005
H5	1.8957	0.9659	3.0025	2.1005

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.429		O2	C1	O3	125.114
O2	C1	H4	109.576		O3	C1	H4	125.309

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.363		O2	C1	O3	122.447
O2	C1	H4	113.530		O3	C1	H4	124.023