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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	-189.337787
Energy at 298.15K	-189.340497
HF Energy	-188.796114
Nuclear repulsion energy	69.556356

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'	3724	3724	73.59	67.98	0.14	0.24
2	A'	3134	3134	34.11	114.54	0.24	0.39
3	A'	1777	1777	332.00	19.14	0.11	0.19
4	A'	1400	1400	1.14	6.01	0.51	0.67
5	A'	1296	1296	9.41	2.11	0.15	0.26
6	A'	1118	1118	268.04	3.54	0.15	0.26
7	A'	619	619	38.51	3.43	0.31	0.48
8	A"	1049	1049	4.08	1.02	0.75	0.86
9	A"	671	671	132.44	0.28	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.043	-0.443
O3	1.173	0.110
H4	-0.380	1.459
H5	-0.657	-1.338

	C1	O2	O3	H4	H5
C1		1.3563	1.2142	1.1020	1.8805
O2	1.3563		2.2835	2.0135	0.9744
O3	1.2142	2.2835		2.0570	2.3331
H4	1.1020	2.0135	2.0570		2.8099
H5	1.8805	0.9744	2.3331	2.8099

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

using model chemistry: MP2=FULL/daug-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	-189.330982
Energy at 298.15K
HF Energy	-188.788339
Nuclear repulsion energy	69.342312

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	3787	73.93	94.63	0.17	0.29
2	A'	3051	3051	63.70	114.44	0.23	0.37
3	A'	1811	1811	269.91	19.10	0.14	0.25
4	A'	1409	1409	0.02	5.61	0.43	0.60
5	A'	1276	1276	294.85	1.52	0.68	0.81
6	A'	1100	1100	66.91	9.82	0.25	0.40
7	A'	645	645	10.72	0.92	0.39	0.56
8	A"	1019	1019	0.36	1.15	0.75	0.86
9	A"	524	524	83.26	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.390
O2	-0.908	-0.627
O3	1.191	0.190
H4	-0.462	1.397
H5	-1.800	-0.247

	C1	O2	O3	H4	H5
C1		1.3636	1.2079	1.1081	1.9099
O2	1.3636		2.2531	2.0730	0.9695
O3	1.2079	2.2531		2.0467	3.0235
H4	1.1081	2.0730	2.0467		2.1205
H5	1.9099	0.9695	3.0235	2.1205

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.418		O2	C1	O3	125.246
O2	C1	H4	109.549		O3	C1	H4	125.205

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.712		O2	C1	O3	122.259
O2	C1	H4	113.603		O3	C1	H4	124.138