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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	-189.586360
Energy at 298.15K	-189.589086
HF Energy	-189.422490
Nuclear repulsion energy	69.920392

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'	3688	3498	51.22	71.01	0.29	0.45
2	A'	3135	2974	49.70	100.66	0.29	0.44
3	A'	1843	1748	299.24	6.21	0.22	0.36
4	A'	1434	1360	3.33	10.14	0.62	0.76
5	A'	1335	1266	9.25	0.80	0.35	0.51
6	A'	1152	1092	243.99	2.84	0.19	0.32
7	A'	626	594	50.06	4.31	0.60	0.75
8	A"	1063	1008	1.20	2.27	0.75	0.86
9	A"	712	675	159.48	2.07	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.037	-0.439
O3	1.166	0.107
H4	-0.381	1.450
H5	-0.650	-1.336

	C1	O2	O3	H4	H5
C1		1.3479	1.2077	1.0961	1.8744
O2	1.3479		2.2696	1.9996	0.9768
O3	1.2077	2.2696		2.0484	2.3195
H4	1.0961	1.9996	2.0484		2.7988
H5	1.8744	0.9768	2.3195	2.7988

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

using model chemistry: B2PLYP=FULL/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	-189.577521
Energy at 298.15K
HF Energy	-189.413582
Nuclear repulsion energy	69.703042

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'	3750	3556	46.63	96.42	0.29	0.45
2	A'	3026	2870	93.63	87.38	0.29	0.45
3	A'	1889	1792	239.57	8.62	0.20	0.33
4	A'	1460	1385	0.75	9.08	0.62	0.77
5	A'	1307	1240	324.34	4.15	0.67	0.80
6	A'	1138	1080	38.84	8.27	0.35	0.52
7	A'	658	624	9.71	1.06	0.72	0.84
8	A"	1048	994	1.10	2.58	0.75	0.86
9	A"	533	506	99.53	2.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.903	-0.624
O3	1.185	0.192
H4	-0.461	1.389
H5	-1.800	-0.252

	C1	O2	O3	H4	H5
C1		1.3539	1.2009	1.1042	1.9094
O2	1.3539		2.2418	2.0606	0.9713
O3	1.2009	2.2418		2.0349	3.0181
H4	1.1042	2.0606	2.0349		2.1180
H5	1.9094	0.9713	3.0181	2.1180

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.375		O2	C1	O3	125.172
O2	C1	H4	109.370		O3	C1	H4	125.458

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.298		O2	C1	O3	122.561
O2	C1	H4	113.532		O3	C1	H4	123.906