CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-304.193815
Energy at 298.15K	-304.199419
HF Energy	-304.193815
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3588	72.78
2	A	3764	3570	77.35
3	A	3080	2921	25.59
4	A	3047	2890	28.75
5	A	1885	1788	284.60
6	A	1533	1454	5.94
7	A	1523	1444	18.37
8	A	1404	1332	170.00
9	A	1339	1270	16.44
10	A	1274	1208	0.71
11	A	1226	1162	146.17
12	A	1168	1107	213.86
13	A	1060	1005	1.70
14	A	879	834	41.42
15	A	681	646	150.67
16	A	663	629	20.99
17	A	514	487	4.53
18	A	483	458	27.59
19	A	322	305	85.04
20	A	297	282	8.14
21	A	57	54	16.72

Unscaled Zero Point Vibrational Energy (zpe) 14989.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14217.1 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 wB97X-D/6-31G*

A	B	C
0.35879	0.13623	0.10059

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.743	-0.746	0.014
C2	0.515	0.099	0.002
O3	1.627	-0.644	-0.011
O4	0.501	1.306	0.008
O5	-1.880	0.057	-0.015
H6	-0.709	-1.430	-0.845
H7	-0.725	-1.367	0.922
H8	-1.573	0.974	-0.023
H9	2.384	-0.040	-0.009

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5159	2.3726	2.4002	1.3928	1.0988	1.0994	1.9106	3.2064
C2	1.5159		1.3372	1.2074	2.3960	2.1340	2.1292	2.2643	1.8741
O3	2.3726	1.3372		2.2520	3.5768	2.6022	2.6319	3.5859	0.9692
O4	2.4002	1.2074	2.2520		2.6891	3.1110	3.0797	2.1006	2.3143
O5	1.3928	2.3960	3.5768	2.6891		2.0670	2.0591	0.9672	4.2656
H6	1.0988	2.1340	2.6022	3.1110	2.0670		1.7681	2.6834	3.4931
H7	1.0994	2.1292	2.6319	3.0797	2.0591	1.7681		2.6633	3.5072
H8	1.9106	2.2643	3.5859	2.1006	0.9672	2.6834	2.6633		4.0848
H9	3.2064	1.8741	0.9692	2.3143	4.2656	3.4931	3.5072	4.0848

picture of Hydroxyacetic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.368	C1	C2	O4	123.211
C1	O5	H8	106.719	C2	C1	O5	110.849
C2	C1	H6	108.350	C2	C1	H7	107.941
C2	O3	H9	107.622	O3	C2	O4	124.421
O5	C1	H6	111.575	O5	C1	H7	110.872
H6	C1	H7	107.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	0.547
3	O	-0.572
4	O	-0.479
5	O	-0.641
6	H	0.192
7	H	0.191
8	H	0.430
9	H	0.438

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

	x	y	z	Total
	2.318	-0.799	0.031	2.452
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.204	-0.081	-0.065
y	-0.081	-30.091	0.012
z	-0.065	0.012	-27.840

Traceless
	x	y	z
x	0.762	-0.081	-0.065
y	-0.081	-2.069	0.012
z	-0.065	0.012	1.308

Polar
3z²-r²	2.615
x²-y²	1.887
xy	-0.081
xz	-0.065
yz	0.012

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

	x	y	z
x	4.948	-0.116	-0.002
y	-0.116	5.036	0.000
z	-0.002	0.000	2.968

<r²> (average value of r²) Å²

<r²>	110.289
(<r²>)^1/2	10.502

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-304.193815
Energy at 298.15K	-304.199424
HF Energy	-304.193815
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3588	72.65
2	A	3765	3571	77.55
3	A	3079	2920	25.73
4	A	3047	2890	28.63
5	A	1885	1788	284.63
6	A	1533	1454	6.30
7	A	1523	1444	18.29
8	A	1405	1332	170.95
9	A	1339	1270	15.98
10	A	1274	1208	0.61
11	A	1226	1163	146.22
12	A	1168	1108	213.35
13	A	1060	1005	1.67
14	A	879	834	41.36
15	A	681	646	150.94
16	A	663	629	20.79
17	A	514	487	4.41
18	A	484	459	27.64
19	A	323	306	85.81
20	A	298	283	7.25
21	A	57	54	16.54

Unscaled Zero Point Vibrational Energy (zpe) 14991.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14219.7 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 wB97X-D/6-31G*

A	B	C
0.35877	0.13625	0.10060

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	-0.698	0.187
C2	0.517	0.085	-0.023
O3	1.610	-0.675	-0.107
O4	0.563	1.292	0.093
O5	-1.884	0.055	-0.189
H6	-0.737	-1.624	-0.393
H7	-0.812	-0.990	1.252
H8	-1.633	0.986	-0.071
H9	2.373	-0.074	-0.145

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5190	2.3952	2.3955	1.3985	1.0931	1.1054	1.9104	3.2185
C2	1.5190		1.3334	1.2129	2.4073	2.1517	2.1328	2.3312	1.8663
O3	2.3952	1.3334		2.2363	3.5702	2.5470	2.7948	3.6428	0.9716
O4	2.3955	1.2129	2.2363		2.7569	3.2291	2.9056	2.2235	2.2794
O5	1.3985	2.4073	3.5702	2.7569		2.0439	2.0782	0.9713	4.2591
H6	1.0931	2.1517	2.5470	3.2291	2.0439		1.7647	2.7778	3.4828
H7	1.1054	2.1328	2.7948	2.9056	2.0782	1.7647		2.5155	3.5962
H8	1.9104	2.3312	3.6428	2.2235	0.9713	2.7778	2.5155		4.1438
H9	3.2185	1.8663	0.9716	2.2794	4.2591	3.4828	3.5962	4.1438

picture of Hydroxyacetic acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	114.061	C1	C2	O4	122.136
C1	O5	H8	106.035	C2	C1	O5	111.141
C2	C1	H6	109.848	C2	C1	H7	107.679
C2	O3	H9	107.081	O3	C2	O4	122.789
O5	C1	H6	109.622	O5	C1	H7	111.662
H6	C1	H7	106.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.108
2	C	0.547
3	O	-0.572
4	O	-0.479
5	O	-0.641
6	H	0.192
7	H	0.192
8	H	0.430
9	H	0.439

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

	x	y	z	Total
	2.320	-0.799	-0.001	2.454
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.204	-0.080	0.002
y	-0.080	-30.090	-0.001
z	0.002	-0.001	-27.839

Traceless
	x	y	z
x	0.761	-0.080	0.002
y	-0.080	-2.069	-0.001
z	0.002	-0.001	1.308

Polar
3z²-r²	2.615
x²-y²	1.887
xy	-0.080
xz	0.002
yz	-0.001

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

	x	y	z
x	4.948	-0.116	0.000
y	-0.116	5.036	0.000
z	0.000	0.000	2.968

<r²> (average value of r²) Å²

<r²>	110.279
(<r²>)^1/2	10.501

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 HOCH2COOH (Hydroxyacetic acid)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)