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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	-38.513239
Energy at 298.15K	-38.515942
HF Energy	-38.048508
Nuclear repulsion energy	38.836420

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'	3719	3530	64.08	59.05	0.25	0.40
2	A'	3168	3008	51.07	89.75	0.27	0.43
3	A'	1809	1717	353.26	11.96	0.19	0.32
4	A'	1406	1335	1.39	10.28	0.56	0.72
5	A'	1306	1240	7.48	1.58	0.44	0.62
6	A'	1140	1083	286.75	3.78	0.27	0.42
7	A'	615	584	45.38	4.47	0.50	0.67
8	A"	1042	990	7.12	0.40	0.75	0.86
9	A"	693	658	172.74	1.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.429
O2	-1.053	-0.441
O3	1.183	0.104
H4	-0.381	1.466
H5	-0.661	-1.343

	C1	O2	O3	H4	H5
C1		1.3654	1.2269	1.1048	1.8916
O2	1.3654		2.3010	2.0215	0.9842
O3	1.2269	2.3010		2.0741	2.3439
H4	1.1048	2.0215	2.0741		2.8233
H5	1.8916	0.9842	2.3439	2.8233

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

using model chemistry: MP2/CEP-31G*

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	-38.503897
Energy at 298.15K
HF Energy	-38.038752
Nuclear repulsion energy	38.649782

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'	3777	3586	60.14	87.74	0.27	0.43
2	A'	3068	2913	99.39	80.76	0.28	0.44
3	A'	1843	1750	275.52	13.34	0.17	0.30
4	A'	1424	1351	0.61	8.23	0.59	0.74
5	A'	1295	1230	345.14	4.98	0.74	0.85
6	A'	1109	1053	53.03	8.18	0.34	0.51
7	A'	641	608	11.26	1.34	0.60	0.75
8	A"	1015	964	0.52	0.36	0.75	0.86
9	A"	515	489	107.33	2.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.392
O2	-0.918	-0.628
O3	1.203	0.188
H4	-0.459	1.405
H5	-1.816	-0.236

	C1	O2	O3	H4	H5
C1		1.3725	1.2199	1.1122	1.9213
O2	1.3725		2.2727	2.0844	0.9791
O3	1.2199	2.2727		2.0596	3.0481
H4	1.1122	2.0844	2.0596		2.1296
H5	1.9213	0.9791	3.0481	2.1296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.092		O2	C1	O3	125.067
O2	C1	H4	109.387		O3	C1	H4	125.546

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.421		O2	C1	O3	122.378
O2	C1	H4	113.635		O3	C1	H4	123.987