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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	-189.422654
Energy at 298.15K	-189.425382
HF Energy	-188.834596
Nuclear repulsion energy	70.085888

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'	3774	3595	70.06	64.18	0.22	0.37
2	A'	3145	2996	40.25	109.52	0.26	0.42
3	A'	1813	1728	321.44	12.21	0.19	0.31
4	A'	1451	1382	1.79	9.48	0.51	0.68
5	A'	1319	1257	12.21	0.98	0.66	0.79
6	A'	1140	1086	276.52	2.75	0.14	0.24
7	A'	637	607	43.74	4.44	0.52	0.68
8	A"	1064	1014	3.21	1.40	0.75	0.86
9	A"	679	647	158.14	0.71	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.034	-0.441
O3	1.163	0.110
H4	-0.378	1.447
H5	-0.649	-1.332

	C1	O2	O3	H4	H5
C1		1.3471	1.2038	1.0920	1.8703
O2	1.3471		2.2648	1.9984	0.9709
O3	1.2038	2.2648		2.0398	2.3151
H4	1.0920	1.9984	2.0398		2.7918
H5	1.8703	0.9709	2.3151	2.7918

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

using model chemistry: MP2=FULL/TZVP

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	-189.414852
Energy at 298.15K
HF Energy	-188.825953
Nuclear repulsion energy	69.874312

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'	3840	3659	72.36	87.69	0.25	0.39
2	A'	3043	2899	78.49	106.92	0.26	0.41
3	A'	1850	1763	261.26	13.56	0.16	0.28
4	A'	1466	1397	0.04	8.81	0.59	0.74
5	A'	1289	1228	317.16	3.82	0.68	0.81
6	A'	1121	1068	55.94	6.31	0.36	0.53
7	A'	665	634	12.87	1.45	0.58	0.74
8	A"	1045	995	0.05	1.48	0.75	0.86
9	A"	511	487	100.51	0.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.901	-0.625
O3	1.182	0.193
H4	-0.460	1.385
H5	-1.788	-0.244

	C1	O2	O3	H4	H5
C1		1.3536	1.1972	1.0998	1.8953
O2	1.3536		2.2372	2.0572	0.9656
O3	1.1972	2.2372		2.0283	3.0014
H4	1.0998	2.0572	2.0283		2.1010
H5	1.8953	0.9656	3.0014	2.1010

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.450		O2	C1	O3	125.111
O2	C1	H4	109.589		O3	C1	H4	125.301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.454		O2	C1	O3	122.462
O2	C1	H4	113.567		O3	C1	H4	123.971