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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	-189.373486
Energy at 298.15K	-189.376221
HF Energy	-188.783115
Nuclear repulsion energy	70.177455

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'	3782	3572	70.35	54.30	0.25	0.40
2	A'	3132	2958	38.90	88.45	0.28	0.44
3	A'	1842	1739	272.03	9.10	0.20	0.33
4	A'	1431	1352	1.95	8.66	0.57	0.73
5	A'	1332	1258	13.23	1.12	0.23	0.38
6	A'	1149	1085	235.23	2.40	0.13	0.23
7	A'	630	595	45.77	3.61	0.50	0.67
8	A"	1080	1020	1.45	1.74	0.75	0.86
9	A"	703	664	135.95	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.034	-0.439
O3	1.162	0.109
H4	-0.384	1.446
H5	-0.640	-1.324

	C1	O2	O3	H4	H5
C1		1.3438	1.2030	1.0958	1.8572
O2	1.3438		2.2637	1.9934	0.9691
O3	1.2030	2.2637		2.0439	2.3026
H4	1.0958	1.9934	2.0439		2.7816
H5	1.8572	0.9691	2.3026	2.7816

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

using model chemistry: MP2/6-31G(2df,p)

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	-189.365808
Energy at 298.15K
HF Energy	-188.775014
Nuclear repulsion energy	69.964679

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'	3856	3642	74.96	71.87	0.27	0.42
2	A'	3041	2872	69.97	81.02	0.28	0.43
3	A'	1878	1774	223.78	9.14	0.18	0.30
4	A'	1451	1371	0.25	8.46	0.57	0.72
5	A'	1300	1228	305.47	2.35	0.71	0.83
6	A'	1146	1082	32.81	7.29	0.30	0.46
7	A'	660	623	9.56	0.99	0.56	0.72
8	A"	1061	1002	0.33	2.01	0.75	0.86
9	A"	534	504	86.46	1.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.900	-0.622
O3	1.182	0.192
H4	-0.465	1.383
H5	-1.785	-0.241

	C1	O2	O3	H4	H5
C1		1.3491	1.1970	1.1029	1.8908
O2	1.3491		2.2352	2.0517	0.9631
O3	1.1970	2.2352		2.0322	2.9979
H4	1.1029	2.0517	2.0322		2.0929
H5	1.8908	0.9631	2.9979	2.0929

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.688		O2	C1	O3	125.368
O2	C1	H4	109.172		O3	C1	H4	125.461

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.564		O2	C1	O3	122.665
O2	C1	H4	113.218		O3	C1	H4	124.117