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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	-189.335269
Energy at 298.15K	-189.337998
HF Energy	-188.796974
Nuclear repulsion energy	70.029037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3826	69.42
2	A'	3148	3148	31.90
3	A'	1864	1864	381.47
4	A'	1425	1425	4.94
5	A'	1338	1338	8.92
6	A'	1159	1159	270.29
7	A'	640	640	45.92
8	A"	1074	1074	1.75
9	A"	666	666	143.23

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.033	-0.444
O3	1.162	0.112
H4	-0.376	1.459
H5	-0.655	-1.335

	C1	O2	O3	H4	H5
C1		1.3490	1.2030	1.1020	1.8765
O2	1.3490		2.2647	2.0137	0.9678
O3	1.2030	2.2647		2.0443	2.3233
H4	1.1020	2.0137	2.0443		2.8083
H5	1.8765	0.9678	2.3233	2.8083

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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	-189.328578
Energy at 298.15K
HF Energy	-188.789210
Nuclear repulsion energy	69.810715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3886	75.92
2	A'	3069	3069	57.05
3	A'	1901	1901	314.14
4	A'	1437	1437	0.99
5	A'	1322	1322	318.76
6	A'	1135	1135	58.96
7	A'	665	665	10.15
8	A"	1049	1049	0.02
9	A"	507	507	86.69

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-0.900	-0.626
O3	1.181	0.194
H4	-0.458	1.397
H5	-1.791	-0.262

	C1	O2	O3	H4	H5
C1		1.3558	1.1969	1.1078	1.9055
O2	1.3558		2.2367	2.0706	0.9631
O3	1.1969	2.2367		2.0329	3.0071
H4	1.1078	2.0706	2.0329		2.1280
H5	1.9055	0.9631	3.0071	2.1280

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.030		O2	C1	O3	125.003
O2	C1	H4	110.083		O3	C1	H4	124.913

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.346		O2	C1	O3	122.259
O2	C1	H4	114.002		O3	C1	H4	123.739