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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	-189.281316
Energy at 298.15K	-189.284053
HF Energy	-188.779822
Nuclear repulsion energy	69.814447

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'	3756	3578	64.94	66.52	0.27	0.43
2	A'	3119	2971	56.10	115.88	0.27	0.43
3	A'	1844	1756	287.32	7.93	0.27	0.43
4	A'	1422	1355	3.28	11.27	0.55	0.71
5	A'	1330	1267	13.80	0.61	0.44	0.61
6	A'	1153	1099	239.70	2.15	0.19	0.32
7	A'	632	602	46.24	4.10	0.57	0.73
8	A"	1067	1016	2.09	1.70	0.75	0.86
9	A"	704	671	141.25	1.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.040	-0.440
O3	1.168	0.107
H4	-0.389	1.459
H5	-0.634	-1.327

	C1	O2	O3	H4	H5
C1		1.3502	1.2092	1.1079	1.8602
O2	1.3502		2.2739	2.0070	0.9755
O3	1.2092	2.2739		2.0620	2.3028
H4	1.1079	2.0070	2.0620		2.7967
H5	1.8602	0.9755	2.3028	2.7967

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

using model chemistry: MP2/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	-189.272761
Energy at 298.15K
HF Energy	-188.770796
Nuclear repulsion energy	69.590998

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'	3835	3653	68.43	81.01	0.28	0.44
2	A'	3014	2871	102.95	109.84	0.27	0.42
3	A'	1879	1790	240.96	8.08	0.23	0.37
4	A'	1435	1367	0.65	10.41	0.58	0.73
5	A'	1305	1243	315.63	3.33	0.65	0.79
6	A'	1136	1082	33.06	6.81	0.42	0.59
7	A'	659	628	12.08	1.20	0.65	0.79
8	A"	1045	996	0.55	2.17	0.75	0.86
9	A"	522	498	88.19	1.81	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.905	-0.626
O3	1.188	0.192
H4	-0.471	1.395
H5	-1.787	-0.224

	C1	O2	O3	H4	H5
C1		1.3557	1.2031	1.1158	1.8880
O2	1.3557		2.2473	2.0668	0.9690
O3	1.2031	2.2473		2.0491	3.0043
H4	1.1158	2.0668	2.0491		2.0870
H5	1.8880	0.9690	3.0043	2.0870

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.088		O2	C1	O3	125.273
O2	C1	H4	109.070		O3	C1	H4	125.658

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.439		O2	C1	O3	122.749
O2	C1	H4	113.131		O3	C1	H4	124.120