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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	-189.286306
Energy at 298.15K	-189.289020
HF Energy	-188.773888
Nuclear repulsion energy	69.689711

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'	3789	3558	76.72	63.38	0.18	0.30
2	A'	3193	2999	33.88	110.03	0.28	0.44
3	A'	1804	1695	349.66	15.99	0.18	0.31
4	A'	1432	1345	1.28	8.39	0.53	0.69
5	A'	1303	1224	19.88	1.59	0.28	0.43
6	A'	1138	1069	276.16	3.27	0.14	0.24
7	A'	621	584	45.23	3.79	0.51	0.67
8	A"	1062	998	4.36	1.86	0.75	0.86
9	A"	684	642	164.45	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.042	-0.437
O3	1.172	0.104
H4	-0.372	1.450
H5	-0.669	-1.335

	C1	O2	O3	H4	H5
C1		1.3519	1.2148	1.0908	1.8827
O2	1.3519		2.2790	2.0021	0.9728
O3	1.2148	2.2790		2.0480	2.3368
H4	1.0908	2.0021	2.0480		2.8009
H5	1.8827	0.9728	2.3368	2.8009

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

using model chemistry: MP2=FULL/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	-189.278110
Energy at 298.15K
HF Energy	-188.764819
Nuclear repulsion energy	69.481650

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'	3848	3614	77.74	93.21	0.21	0.35
2	A'	3097	2909	70.44	112.12	0.28	0.43
3	A'	1841	1729	280.99	17.65	0.19	0.32
4	A'	1454	1366	0.21	7.19	0.54	0.70
5	A'	1279	1201	333.89	2.57	0.65	0.79
6	A'	1121	1053	46.76	7.84	0.34	0.50
7	A'	649	609	11.55	1.52	0.59	0.74
8	A"	1040	976	0.01	2.21	0.75	0.86
9	A"	525	493	108.90	0.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-0.909	-0.620
O3	1.191	0.185
H4	-0.450	1.390
H5	-1.804	-0.250

	C1	O2	O3	H4	H5
C1		1.3584	1.2083	1.0976	1.9136
O2	1.3584		2.2494	2.0621	0.9680
O3	1.2083	2.2494		2.0358	3.0263
H4	1.0976	2.0621	2.0358		2.1268
H5	1.9136	0.9680	3.0263	2.1268

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.030		O2	C1	O3	125.134
O2	C1	H4	109.632		O3	C1	H4	125.234

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.540		O2	C1	O3	122.313
O2	C1	H4	113.781		O3	C1	H4	123.907