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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	-189.692992
Energy at 298.15K	-189.688874
HF Energy	-189.775290
Nuclear repulsion energy	70.229611

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'	3729	3599	45.96	69.41	0.27	0.43
2	A'	3043	2936	49.68	96.50	0.28	0.44
3	A'	1849	1784	302.32	6.48	0.17	0.30
4	A'	1414	1364	3.33	8.42	0.65	0.79
5	A'	1319	1273	9.87	1.25	0.26	0.41
6	A'	1134	1095	225.07	1.85	0.17	0.29
7	A'	628	606	44.93	3.75	0.50	0.67
8	A"	1063	1025	0.73	1.98	0.75	0.86
9	A"	695	671	131.23	1.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.029	-0.445
O3	1.159	0.116
H4	-0.393	1.448
H5	-0.646	-1.337

	C1	O2	O3	H4	H5
C1		1.3444	1.1982	1.1004	1.8720
O2	1.3444		2.2594	1.9969	0.9708
O3	1.1982	2.2594		2.0446	2.3179
H4	1.1004	1.9969	2.0446		2.7963
H5	1.8720	0.9708	2.3179	2.7963

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

using model chemistry: G4

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	-189.686747
Energy at 298.15K	-189.682555
HF Energy	-189.768383
Nuclear repulsion energy	70.033589

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	3659	46.03	90.04	0.28	0.44
2	A'	2950	2846	84.86	82.74	0.29	0.45
3	A'	1894	1828	253.29	8.02	0.18	0.30
4	A'	1434	1383	0.79	7.31	0.62	0.76
5	A'	1284	1239	299.24	2.75	0.74	0.85
6	A'	1129	1089	34.38	8.00	0.34	0.51
7	A'	662	639	8.04	0.57	0.64	0.78
8	A"	1047	1010	0.62	2.26	0.75	0.86
9	A"	535	516	81.01	2.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.895	-0.626
O3	1.178	0.198
H4	-0.472	1.386
H5	-1.790	-0.266

	C1	O2	O3	H4	H5
C1		1.3496	1.1922	1.1076	1.9047
O2	1.3496		2.2304	2.0559	0.9655
O3	1.1922	2.2304		2.0331	3.0041
H4	1.1076	2.0559	2.0331		2.1130
H5	1.9047	0.9655	3.0041	2.1130

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.360		O2	C1	O3	125.949
O2	C1	H4	108.953		O3	C1	H4	125.099

Number	Element	Mulliken
1	C	0.182
2	O	-0.323
3	O	-0.281
4	H	0.117
5	H	0.306

	x	y	z	Total
	-1.400	-0.400	0.000	1.456
CHELPG
AIM
ESP

<r²>	36.914
(<r²>)^1/2	6.076