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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	-189.676583
Energy at 298.15K	-189.679320
HF Energy	-189.483300
Nuclear repulsion energy	70.203395

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'	3774	3774	57.29	70.45	0.28	0.44
2	A'	3089	3089	52.00	115.46	0.28	0.44
3	A'	1826	1826	320.01	6.29	0.25	0.40
4	A'	1424	1424	3.01	9.78	0.59	0.74
5	A'	1322	1322	7.68	0.52	0.53	0.69
6	A'	1141	1141	251.58	2.42	0.18	0.30
7	A'	634	634	47.51	4.55	0.57	0.73
8	A"	1066	1066	1.76	1.34	0.75	0.86
9	A"	703	703	150.18	1.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.031	-0.444
O3	1.160	0.114
H4	-0.387	1.446
H5	-0.646	-1.332

	C1	O2	O3	H4	H5
C1		1.3455	1.2001	1.0961	1.8682
O2	1.3455		2.2608	1.9965	0.9683
O3	1.2001	2.2608		2.0423	2.3132
H4	1.0961	1.9965	2.0423		2.7904
H5	1.8682	0.9683	2.3132	2.7904

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

using model chemistry: B2PLYP=FULL/6-311G**

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	-189.668120
Energy at 298.15K
HF Energy	-189.474675
Nuclear repulsion energy	69.984351

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'	3840	3840	57.10	90.10	0.29	0.45
2	A'	2985	2985	97.47	108.11	0.27	0.43
3	A'	1870	1870	261.85	8.77	0.21	0.35
4	A'	1439	1439	0.53	8.05	0.62	0.76
5	A'	1290	1290	316.79	4.00	0.66	0.79
6	A'	1119	1119	46.58	7.36	0.42	0.60
7	A'	664	664	11.22	1.06	0.66	0.80
8	A"	1048	1048	0.45	1.79	0.75	0.86
9	A"	525	525	92.35	1.94	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.897	-0.628
O3	1.179	0.199
H4	-0.469	1.383
H5	-1.785	-0.256

	C1	O2	O3	H4	H5
C1		1.3520	1.1933	1.1040	1.8962
O2	1.3520		2.2349	2.0559	0.9628
O3	1.1933	2.2349		2.0289	2.9989
H4	1.1040	2.0559	2.0289		2.1018
H5	1.8962	0.9628	2.9989	2.1018

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.546		O2	C1	O3	125.174
O2	C1	H4	109.286		O3	C1	H4	125.540

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.839		O2	C1	O3	122.704
O2	C1	H4	113.288		O3	C1	H4	124.009