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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	-38.252299
Energy at 298.15K	-38.254926
HF Energy	-37.946658
Nuclear repulsion energy	37.753045

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'	3639	3517	42.91	81.71	0.26	0.41
2	A'	3186	3079	43.74	108.25	0.27	0.42
3	A'	1609	1555	258.56	11.83	0.21	0.35
4	A'	1380	1333	2.39	15.63	0.51	0.67
5	A'	1252	1210	4.62	2.38	0.70	0.83
6	A'	1022	988	315.35	4.74	0.21	0.35
7	A'	569	550	42.36	7.14	0.55	0.71
8	A"	997	964	18.42	0.18	0.75	0.86
9	A"	653	631	229.44	3.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.448
O2	-1.076	-0.468
O3	1.221	0.124
H4	-0.404	1.474
H5	-0.756	-1.408

	C1	O2	O3	H4	H5
C1		1.4128	1.2630	1.1026	2.0039
O2	1.4128		2.3716	2.0548	0.9928
O3	1.2630	2.3716		2.1120	2.5011
H4	1.1026	2.0548	2.1120		2.9032
H5	2.0039	0.9928	2.5011	2.9032

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

using model chemistry: MP2/CEP-31G

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	-38.242031
Energy at 298.15K
HF Energy	-37.935487
Nuclear repulsion energy	37.618551

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'	3676	3552	38.94	122.79	0.28	0.44
2	A'	3063	2960	101.69	101.06	0.28	0.44
3	A'	1646	1590	183.26	10.53	0.14	0.24
4	A'	1394	1347	0.10	12.47	0.56	0.71
5	A'	1177	1137	278.94	10.56	0.75	0.85
6	A'	1015	981	132.10	8.97	0.34	0.51
7	A'	595	575	14.16	2.22	0.57	0.72
8	A"	958	925	1.96	0.18	0.75	0.86
9	A"	470	454	149.66	4.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.943	-0.647
O3	1.235	0.197
H4	-0.459	1.429
H5	-1.879	-0.328

	C1	O2	O3	H4	H5
C1		1.4217	1.2546	1.1116	2.0212
O2	1.4217		2.3357	2.1320	0.9889
O3	1.2546	2.3357		2.0953	3.1579
H4	1.1116	2.1320	2.0953		2.2591
H5	2.0212	0.9889	3.1579	2.2591

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.633		O2	C1	O3	124.743
O2	C1	H4	108.927		O3	C1	H4	126.330

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	112.720		O2	C1	O3	121.429
O2	C1	H4	114.052		O3	C1	H4	124.519