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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	-189.275334
Energy at 298.15K	-189.278045
HF Energy	-188.773653
Nuclear repulsion energy	69.631910

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'	3787	3562	76.51	63.50	0.18	0.30
2	A'	3191	3002	33.87	110.36	0.28	0.44
3	A'	1801	1694	348.74	16.00	0.18	0.31
4	A'	1430	1345	1.28	8.45	0.53	0.69
5	A'	1302	1225	19.63	1.60	0.27	0.43
6	A'	1136	1069	276.51	3.31	0.14	0.24
7	A'	620	583	45.04	3.81	0.51	0.67
8	A"	1060	997	4.42	1.87	0.75	0.86
9	A"	682	641	164.26	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.425
O2	-1.043	-0.438
O3	1.173	0.105
H4	-0.373	1.451
H5	-0.668	-1.336

	C1	O2	O3	H4	H5
C1		1.3532	1.2158	1.0917	1.8838
O2	1.3532		2.2809	2.0038	0.9734
O3	1.2158	2.2809		2.0499	2.3380
H4	1.0917	2.0038	2.0499		2.8028
H5	1.8838	0.9734	2.3380	2.8028

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

using model chemistry: MP2/6-31+G**

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	-189.267134
Energy at 298.15K
HF Energy	-188.764578
Nuclear repulsion energy	69.423439

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'	3846	3617	77.25	93.44	0.21	0.35
2	A'	3096	2912	70.36	112.42	0.28	0.43
3	A'	1837	1728	279.85	17.64	0.19	0.32
4	A'	1452	1366	0.19	7.23	0.54	0.70
5	A'	1278	1202	332.47	2.60	0.65	0.79
6	A'	1120	1053	48.30	7.89	0.34	0.50
7	A'	647	609	11.55	1.53	0.59	0.74
8	A"	1038	976	0.01	2.22	0.75	0.86
9	A"	524	493	108.68	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.390
O2	-0.910	-0.621
O3	1.192	0.186
H4	-0.451	1.392
H5	-1.805	-0.250

	C1	O2	O3	H4	H5
C1		1.3598	1.2092	1.0984	1.9148
O2	1.3598		2.2512	2.0640	0.9686
O3	1.2092	2.2512		2.0376	3.0282
H4	1.0984	2.0640	2.0376		2.1280
H5	1.9148	0.9686	3.0282	2.1280

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.996		O2	C1	O3	125.120
O2	C1	H4	109.621		O3	C1	H4	125.259

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.496		O2	C1	O3	122.287
O2	C1	H4	113.780		O3	C1	H4	123.933