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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	-189.334654
Energy at 298.15K	-189.337363
HF Energy	-188.795008
Nuclear repulsion energy	69.535380

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'	3731	3616	72.52	66.71	0.14	0.25
2	A'	3140	3043	33.60	114.27	0.24	0.38
3	A'	1775	1720	330.79	17.05	0.14	0.25
4	A'	1399	1356	1.22	6.21	0.49	0.66
5	A'	1297	1257	8.81	2.00	0.14	0.25
6	A'	1119	1085	268.60	3.56	0.14	0.24
7	A'	619	600	38.88	3.48	0.33	0.50
8	A"	1049	1017	4.35	0.94	0.75	0.86
9	A"	674	653	134.81	0.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.043	-0.443
O3	1.173	0.110
H4	-0.381	1.459
H5	-0.658	-1.338

	C1	O2	O3	H4	H5
C1		1.3568	1.2146	1.1024	1.8809
O2	1.3568		2.2842	2.0139	0.9743
O3	1.2146	2.2842		2.0581	2.3336
H4	1.1024	2.0139	2.0581		2.8103
H5	1.8809	0.9743	2.3336	2.8103

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

using model chemistry: MP2=FULL/aug-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	-189.327852
Energy at 298.15K
HF Energy	-188.787276
Nuclear repulsion energy	69.325997

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'	3792	3676	73.22	92.96	0.17	0.30
2	A'	3057	2963	62.90	113.38	0.23	0.37
3	A'	1808	1753	267.70	17.46	0.18	0.30
4	A'	1407	1364	0.07	5.76	0.43	0.60
5	A'	1275	1236	295.55	1.92	0.74	0.85
6	A'	1100	1066	65.37	9.71	0.25	0.41
7	A'	644	624	10.66	0.91	0.40	0.57
8	A"	1022	990	0.35	1.09	0.75	0.86
9	A"	525	508	83.31	0.61	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.391
O2	-0.909	-0.627
O3	1.191	0.190
H4	-0.460	1.399
H5	-1.801	-0.247

	C1	O2	O3	H4	H5
C1		1.3640	1.2083	1.1083	1.9108
O2	1.3640		2.2532	2.0744	0.9695
O3	1.2083	2.2532		2.0472	3.0242
H4	1.1083	2.0744	2.0472		2.1230
H5	1.9108	0.9695	3.0242	2.1230

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.424		O2	C1	O3	125.229
O2	C1	H4	109.523		O3	C1	H4	125.249

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.756		O2	C1	O3	122.197
O2	C1	H4	113.676		O3	C1	H4	124.127