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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	-189.260498
Energy at 298.15K	-189.263229
HF Energy	-188.766980
Nuclear repulsion energy	69.778736

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'	3806	3565	62.21	62.76	0.27	0.42
2	A'	3179	2977	47.05	96.34	0.28	0.44
3	A'	1840	1723	273.65	8.70	0.25	0.39
4	A'	1444	1352	2.85	10.42	0.56	0.72
5	A'	1332	1248	15.12	0.95	0.43	0.60
6	A'	1151	1078	251.44	2.70	0.16	0.28
7	A'	625	585	49.93	4.23	0.60	0.75
8	A"	1072	1004	1.73	2.12	0.75	0.86
9	A"	708	663	160.76	1.82	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.041	-0.437
O3	1.170	0.104
H4	-0.378	1.449
H5	-0.653	-1.328

	C1	O2	O3	H4	H5
C1		1.3508	1.2129	1.0928	1.8694
O2	1.3508		2.2765	1.9994	0.9720
O3	1.2129	2.2765		2.0506	2.3182
H4	1.0928	1.9994	2.0506		2.7907
H5	1.8694	0.9720	2.3182	2.7907

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

using model chemistry: MP2/6-31G**

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	-189.251506
Energy at 298.15K
HF Energy	-188.757472
Nuclear repulsion energy	69.547258

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'	3869	3623	62.11	84.19	0.28	0.44
2	A'	3077	2882	87.51	87.11	0.27	0.43
3	A'	1877	1758	220.74	9.22	0.20	0.33
4	A'	1471	1377	0.70	9.95	0.59	0.74
5	A'	1297	1215	332.65	3.84	0.64	0.78
6	A'	1143	1071	31.99	7.29	0.34	0.51
7	A'	655	613	10.92	1.34	0.69	0.82
8	A"	1052	985	0.88	2.47	0.75	0.86
9	A"	525	492	101.19	1.99	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.909	-0.621
O3	1.190	0.187
H4	-0.455	1.388
H5	-1.798	-0.241

	C1	O2	O3	H4	H5
C1		1.3567	1.2068	1.1002	1.9040
O2	1.3567		2.2490	2.0597	0.9667
O3	1.2068	2.2490		2.0371	3.0183
H4	1.1002	2.0597	2.0371		2.1111
H5	1.9040	0.9667	3.0183	2.1111

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.028		O2	C1	O3	125.146
O2	C1	H4	109.356		O3	C1	H4	125.498

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.909		O2	C1	O3	122.530
O2	C1	H4	113.516		O3	C1	H4	123.954