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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	-189.395648
Energy at 298.15K	-189.398388
HF Energy	-188.783580
Nuclear repulsion energy	70.315541

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'	3786	3558	70.53	54.56	0.25	0.40
2	A'	3132	2944	39.81	88.26	0.28	0.44
3	A'	1849	1738	276.18	9.03	0.20	0.33
4	A'	1435	1349	1.74	8.56	0.58	0.73
5	A'	1335	1255	13.65	1.10	0.22	0.36
6	A'	1153	1084	233.83	2.37	0.13	0.23
7	A'	633	595	46.47	3.59	0.50	0.67
8	A"	1089	1024	1.28	1.75	0.75	0.86
9	A"	707	664	136.45	1.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-1.032	-0.438
O3	1.160	0.111
H4	-0.385	1.442
H5	-0.642	-1.324

	C1	O2	O3	H4	H5
C1		1.3403	1.2002	1.0947	1.8557
O2	1.3403		2.2602	1.9882	0.9683
O3	1.2002	2.2602		2.0396	2.3036
H4	1.0947	1.9882	2.0396		2.7780
H5	1.8557	0.9683	2.3036	2.7780

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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	-189.387974
Energy at 298.15K
HF Energy	-188.775489
Nuclear repulsion energy	70.105789

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'	3862	3630	76.16	71.29	0.27	0.42
2	A'	3040	2857	71.46	80.77	0.28	0.43
3	A'	1886	1772	227.99	9.08	0.18	0.30
4	A'	1456	1369	0.21	8.41	0.57	0.73
5	A'	1302	1224	308.77	2.25	0.70	0.82
6	A'	1151	1082	29.69	7.25	0.30	0.46
7	A'	663	623	9.66	0.96	0.56	0.72
8	A"	1069	1005	0.37	2.01	0.75	0.86
9	A"	535	503	86.73	1.33	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-0.899	-0.621
O3	1.180	0.193
H4	-0.466	1.379
H5	-1.783	-0.241

	C1	O2	O3	H4	H5
C1		1.3456	1.1943	1.1019	1.8878
O2	1.3456		2.2320	2.0465	0.9622
O3	1.1943	2.2320		2.0280	2.9938
H4	1.1019	2.0465	2.0280		2.0878
H5	1.8878	0.9622	2.9938	2.0878

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.866		O2	C1	O3	125.570
O2	C1	H4	109.059		O3	C1	H4	125.371

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.631		O2	C1	O3	122.886
O2	C1	H4	113.101		O3	C1	H4	124.013