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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	-189.492312
Energy at 298.15K	-189.495038
HF Energy	-188.844533
Nuclear repulsion energy	70.304048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3647	69.22
2	A'	3112	2995	32.26
3	A'	1832	1763	357.86
4	A'	1422	1369	3.12
5	A'	1328	1278	11.97
6	A'	1152	1109	259.10
7	A'	637	613	44.25
8	A"	1072	1032	1.54
9	A"	666	641	139.15

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.030	-0.440
O3	1.158	0.109
H4	-0.372	1.449
H5	-0.653	-1.330

	C1	O2	O3	H4	H5
C1		1.3427	1.1996	1.0929	1.8691
O2	1.3427		2.2559	2.0003	0.9668
O3	1.1996	2.2559		2.0341	2.3129
H4	1.0929	2.0003	2.0341		2.7932
H5	1.8691	0.9668	2.3129	2.7932

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

using model chemistry: QCISD/aug-cc-pVTZ

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	-189.485586
Energy at 298.15K
HF Energy	-188.836950
Nuclear repulsion energy	70.072227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3705	68.54
2	A'	3033	2919	58.61
3	A'	1873	1803	292.69
4	A'	1434	1380	0.49
5	A'	1305	1256	312.53
6	A'	1131	1089	52.08
7	A'	665	640	9.90
8	A"	1051	1012	0.00
9	A"	512	493	84.10

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.897	-0.624
O3	1.177	0.194
H4	-0.458	1.384
H5	-1.787	-0.259

	C1	O2	O3	H4	H5
C1		1.3501	1.1930	1.0988	1.8996
O2	1.3501		2.2296	2.0554	0.9619
O3	1.1930	2.2296		2.0228	2.9988
H4	1.0988	2.0554	2.0228		2.1134
H5	1.8996	0.9619	2.9988	2.1134

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.928		O2	C1	O3	124.991
O2	C1	H4	109.999		O3	C1	H4	125.009

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.343		O2	C1	O3	122.385
O2	C1	H4	113.745		O3	C1	H4	123.870