CCCBDB calculation results Page

using model chemistry: B97D3/Def2TZVPP

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-189.742475
Energy at 298.15K	-189.745166
HF Energy	-189.742475
Nuclear repulsion energy	69.850726

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/Def2TZVPP

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'	3646	3596	39.02	84.59	0.23	0.37
2	A'	2980	2939	56.29	129.12	0.26	0.41
3	A'	1770	1746	325.28	8.62	0.16	0.27
4	A'	1375	1356	1.43	7.50	0.62	0.77
5	A'	1273	1255	5.17	0.89	0.29	0.45
6	A'	1079	1064	241.87	2.27	0.29	0.45
7	A'	613	605	36.91	4.33	0.46	0.63
8	A"	1019	1005	3.22	1.07	0.75	0.86
9	A"	680	671	128.43	1.12	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 7216.7 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 7117.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/Def2TZVPP

A	B	C
2.59135	0.39670	0.34403

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.035	-0.452
O3	1.166	0.123
H4	-0.396	1.450
H5	-0.652	-1.347

Atom - Atom Distances (Å)

	C1	O2	O3	H4	H5
C1		1.3540	1.2033	1.1024	1.8846
O2	1.3540		2.2739	2.0066	0.9735
O3	1.2033	2.2739		2.0498	2.3368
H4	1.1024	2.0066	2.0498		2.8088
H5	1.8846	0.9735	2.3368	2.8088

picture of Formic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.997		O2	C1	O3	125.438
O2	C1	H4	109.119		O3	C1	H4	125.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.229
2	O	-0.235
3	O	-0.272
4	H	0.062
5	H	0.215

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-1.449	-0.377	0.000	1.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.835	-0.060	0.000
y	-0.060	-12.924	0.000
z	0.000	0.000	-16.935

Traceless
	x	y	z
x	-6.906	-0.060	0.000
y	-0.060	6.462	0.000
z	0.000	0.000	0.445

Polar
3z²-r²	0.889
x²-y²	-8.912
xy	-0.060
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.822	0.104	0.000
y	0.104	3.414	0.000
z	0.000	0.000	2.029

<r²> (average value of r²) Å²

<r²>	37.513
(<r²>)^1/2	6.125

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-189.736244
Energy at 298.15K
HF Energy	-189.736244
Nuclear repulsion energy	69.665633

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/Def2TZVPP

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'	3705	3655	34.07	124.10	0.24	0.39
2	A'	2881	2842	99.67	119.39	0.26	0.41
3	A'	1816	1791	262.73	13.61	0.21	0.35
4	A'	1383	1364	0.18	6.05	0.60	0.75
5	A'	1244	1226	267.45	3.77	0.73	0.85
6	A'	1071	1056	66.34	8.02	0.42	0.59
7	A'	642	633	9.18	0.63	0.67	0.80
8	A"	1000	986	0.02	1.39	0.75	0.86
9	A"	541	533	78.33	1.65	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 7141.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 7043.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/Def2TZVPP

A	B	C
2.87893	0.38591	0.34029

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.898	-0.635
O3	1.182	0.204
H4	-0.478	1.389
H5	-1.795	-0.269

Atom - Atom Distances (Å)

	C1	O2	O3	H4	H5
C1		1.3604	1.1965	1.1100	1.9116
O2	1.3604		2.2436	2.0668	0.9687
O3	1.1965	2.2436		2.0394	3.0153
H4	1.1100	2.0668	2.0394		2.1180
H5	1.9116	0.9687	3.0153	2.1180

picture of Formic acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.160		O2	C1	O3	122.548
O2	C1	H4	113.185		O3	C1	H4	124.267

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.207
2	O	-0.191
3	O	-0.242
4	H	0.032
5	H	0.195

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-3.490	1.411	0.000	3.765
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D ÅAn error occurred on the server when processing the URL. Please contact the system administrator.

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCOOH (Formic acid)

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)