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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	-189.039758
Energy at 298.15K	-189.042398
HF Energy	-188.699237
Nuclear repulsion energy	67.496249

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'	3616	3491	47.60	80.21	0.26	0.42
2	A'	3185	3075	37.65	98.99	0.25	0.40
3	A'	1621	1565	271.07	9.44	0.21	0.35
4	A'	1402	1353	2.99	16.11	0.51	0.67
5	A'	1263	1219	4.38	1.64	0.72	0.84
6	A'	1020	984	312.80	4.48	0.16	0.28
7	A'	573	553	39.90	6.70	0.57	0.73
8	A"	1017	982	15.27	0.49	0.75	0.86
9	A"	665	642	232.61	2.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.445
O2	-1.066	-0.470
O3	1.212	0.130
H4	-0.414	1.459
H5	-0.752	-1.408

	C1	O2	O3	H4	H5
C1		1.4044	1.2518	1.0962	1.9992
O2	1.4044		2.3551	2.0363	0.9895
O3	1.2518	2.3551		2.1003	2.4938
H4	1.0962	2.0363	2.1003		2.8873
H5	1.9992	0.9895	2.4938	2.8873

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

using model chemistry: MP2/SDD

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	-189.029375
Energy at 298.15K
HF Energy	-188.688359
Nuclear repulsion energy	67.365891

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'	3653	3526	46.95	119.51	0.28	0.44
2	A'	3054	2948	84.35	95.42	0.27	0.43
3	A'	1661	1603	203.34	8.71	0.13	0.23
4	A'	1401	1353	0.21	13.46	0.58	0.73
5	A'	1184	1143	264.43	8.97	0.75	0.86
6	A'	1016	981	144.75	7.41	0.30	0.46
7	A'	602	581	13.49	2.30	0.60	0.75
8	A"	981	947	1.01	0.53	0.75	0.86
9	A"	479	462	155.72	3.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-0.934	-0.647
O3	1.226	0.203
H4	-0.468	1.415
H5	-1.870	-0.340

	C1	O2	O3	H4	H5
C1		1.4121	1.2437	1.1059	2.0159
O2	1.4121		2.3203	2.1134	0.9856
O3	1.2437	2.3203		2.0830	3.1431
H4	1.1059	2.1134	2.0830		2.2460
H5	2.0159	0.9856	3.1431	2.2460

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	112.100		O2	C1	O3	124.815
O2	C1	H4	108.420		O3	C1	H4	126.765

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	113.240		O2	C1	O3	121.650
O2	C1	H4	113.578		O3	C1	H4	124.772