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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	-189.270895
Energy at 298.15K	-189.273628
HF Energy	-188.767211
Nuclear repulsion energy	69.837087

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'	3808	3558	62.45	62.67	0.27	0.42
2	A'	3181	2972	47.07	96.00	0.28	0.44
3	A'	1844	1723	274.58	8.71	0.25	0.39
4	A'	1445	1351	2.86	10.35	0.56	0.72
5	A'	1334	1246	15.30	0.94	0.43	0.60
6	A'	1153	1077	251.27	2.67	0.16	0.28
7	A'	626	585	50.12	4.22	0.60	0.75
8	A"	1075	1004	1.68	2.12	0.75	0.86
9	A"	710	664	160.95	1.80	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.040	-0.436
O3	1.169	0.104
H4	-0.377	1.448
H5	-0.653	-1.327

	C1	O2	O3	H4	H5
C1		1.3495	1.2120	1.0919	1.8684
O2	1.3495		2.2747	1.9975	0.9714
O3	1.2120	2.2747		2.0487	2.3174
H4	1.0919	1.9975	2.0487		2.7888
H5	1.8684	0.9714	2.3174	2.7888

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

using model chemistry: MP2=FULL/6-31G**

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	-189.261903
Energy at 298.15K
HF Energy	-188.757711
Nuclear repulsion energy	69.607531

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'	3872	3618	62.64	83.93	0.28	0.43
2	A'	3079	2877	87.60	86.79	0.27	0.43
3	A'	1881	1758	221.88	9.24	0.20	0.33
4	A'	1472	1376	0.73	9.90	0.59	0.74
5	A'	1298	1213	334.13	3.80	0.64	0.78
6	A'	1145	1070	30.59	7.26	0.34	0.51
7	A'	656	613	10.92	1.33	0.69	0.82
8	A"	1055	986	0.89	2.45	0.75	0.86
9	A"	526	492	101.43	1.97	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.908	-0.620
O3	1.189	0.187
H4	-0.455	1.387
H5	-1.796	-0.241

	C1	O2	O3	H4	H5
C1		1.3553	1.2059	1.0993	1.9028
O2	1.3553		2.2473	2.0576	0.9660
O3	1.2059	2.2473		2.0353	3.0164
H4	1.0993	2.0576	2.0353		2.1096
H5	1.9028	0.9660	3.0164	2.1096

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.082		O2	C1	O3	125.172
O2	C1	H4	109.351		O3	C1	H4	125.477

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.955		O2	C1	O3	122.565
O2	C1	H4	113.507		O3	C1	H4	123.928