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 HF/Def2TZVPP

	hartrees
Energy at 0K	-302.801630
Energy at 298.15K	-302.807394
HF Energy	-302.801630
Nuclear repulsion energy	182.189534

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4119	3734	102.40
2	A	4106	3721	131.22
3	A	3209	2908	21.73
4	A	3180	2882	33.72
5	A	1990	1804	415.25
6	A	1623	1471	8.68
7	A	1611	1460	0.15
8	A	1461	1325	140.76
9	A	1396	1266	54.80
10	A	1373	1245	0.89
11	A	1300	1179	151.83
12	A	1234	1119	253.78
13	A	1142	1035	3.19
14	A	929	842	39.20
15	A	711	645	27.94
16	A	695	630	140.10
17	A	547	496	21.59
18	A	511	463	23.55
19	A	300	272	12.14
20	A	290	263	88.09
21	A	79	72	19.15

Unscaled Zero Point Vibrational Energy (zpe) 15902.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 14414.3 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 HF/Def2TZVPP

A	B	C
0.36933	0.13734	0.10198

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.744	-0.729	0.003
C2	0.516	0.098	-0.002
O3	1.609	-0.640	-0.003
O4	0.526	1.281	0.002
O5	-1.878	0.062	-0.005
H6	-0.718	-1.385	-0.859
H7	-0.722	-1.354	0.889
H8	-1.621	0.970	0.002
H9	2.366	-0.074	0.005

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5068	2.3549	2.3769	1.3826	1.0840	1.0848	1.9114	3.1785
C2	1.5068		1.3188	1.1827	2.3941	2.1109	2.1061	2.3083	1.8585
O3	2.3549	1.3188		2.2044	3.5571	2.5897	2.5964	3.6093	0.9452
O4	2.3769	1.1827	2.2044		2.6952	3.0651	3.0475	2.1701	2.2849
O5	1.3826	2.3941	3.5571	2.6952		2.0420	2.0351	0.9427	4.2465
H6	1.0840	2.1109	2.5897	3.0651	2.0420		1.7486	2.6648	3.4613
H7	1.0848	2.1061	2.5964	3.0475	2.0351	1.7486		2.6449	3.4583
H8	1.9114	2.3083	3.6093	2.1701	0.9427	2.6648	2.6449		4.1221
H9	3.1785	1.8585	0.9452	2.2849	4.2465	3.4613	3.4583	4.1221

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	112.737	C1	C2	O4	123.766
C1	O5	H8	109.107	C2	C1	O5	111.835
C2	C1	H6	108.021	C2	C1	H7	107.606
C2	O3	H9	109.239	O3	C2	O4	123.495
O5	C1	H6	111.181	O5	C1	H7	110.558
H6	C1	H7	107.457

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.199
2	C	0.484
3	O	-0.373
4	O	-0.465
5	O	-0.435
6	H	0.055
7	H	0.054
8	H	0.238
9	H	0.243

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

	x	y	z	Total
	1.999	-1.140	0.029	2.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.600	-0.417	-0.050
y	-0.417	-30.994	0.012
z	-0.050	0.012	-28.094

Traceless
	x	y	z
x	0.944	-0.417	-0.050
y	-0.417	-2.648	0.012
z	-0.050	0.012	1.703

Polar
3z²-r²	3.407
x²-y²	2.395
xy	-0.417
xz	-0.050
yz	0.012

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

	x	y	z
x	5.126	-0.066	0.000
y	-0.066	5.250	0.000
z	0.000	0.000	3.593

<r²> (average value of r²) Å²

<r²>	109.413
(<r²>)^1/2	10.460

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-302.801630
Energy at 298.15K	-302.807394
HF Energy	-302.801630
Nuclear repulsion energy	182.192374

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4119	3734	102.44
2	A	4106	3721	131.17
3	A	3208	2908	21.72
4	A	3180	2882	33.73
5	A	1990	1804	415.23
6	A	1623	1471	8.67
7	A	1611	1460	0.15
8	A	1461	1325	140.35
9	A	1396	1265	55.57
10	A	1374	1245	0.24
11	A	1300	1179	151.87
12	A	1234	1119	254.16
13	A	1142	1035	3.15
14	A	929	842	39.18
15	A	711	645	27.86
16	A	695	630	140.23
17	A	547	496	21.51
18	A	511	463	23.57
19	A	299	271	8.52
20	A	290	263	91.60
21	A	79	71	19.20

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

A	B	C
0.36933	0.13735	0.10198

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.771	-0.677	0.190
C2	0.520	0.085	-0.008
O3	1.590	-0.672	-0.112
O4	0.593	1.266	0.092
O5	-1.883	0.060	-0.191
H6	-0.737	-1.595	-0.376
H7	-0.826	-0.952	1.243
H8	-1.686	0.979	-0.099
H9	2.352	-0.115	-0.170

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5132	2.3805	2.3769	1.3876	1.0790	1.0900	1.9142	3.1942
C2	1.5132		1.3147	1.1873	2.4105	2.1312	2.1114	2.3820	1.8498
O3	2.3805	1.3147		2.1889	3.5503	2.5178	2.7847	3.6684	0.9460
O4	2.3769	1.1873	2.1889		2.7689	3.1903	2.8748	2.3049	2.2513
O5	1.3876	2.4105	3.5503	2.7689		2.0219	2.0491	0.9445	4.2389
H6	1.0790	2.1312	2.5178	3.1903	2.0219		1.7446	2.7577	3.4323
H7	1.0900	2.1114	2.7847	2.8748	2.0491	1.7446		2.5043	3.5782
H8	1.9142	2.3820	3.6684	2.3049	0.9445	2.7577	2.5043		4.1840
H9	3.1942	1.8498	0.9460	2.2513	4.2389	3.4323	3.5782	4.1840

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	114.483	C1	C2	O4	122.871
C1	O5	H8	108.853	C2	C1	O5	112.329
C2	C1	H6	109.462	C2	C1	H7	107.290
C2	O3	H9	108.717	O3	C2	O4	121.974
O5	C1	H6	109.480	O5	C1	H7	111.029
H6	C1	H7	107.091

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.199
2	C	0.484
3	O	-0.373
4	O	-0.465
5	O	-0.435
6	H	0.054
7	H	0.054
8	H	0.238
9	H	0.243

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

	x	y	z	Total
	1.999	-1.139	-0.002	2.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.602	-0.416	0.004
y	-0.416	-30.994	-0.000
z	0.004	-0.000	-28.093

Traceless
	x	y	z
x	0.942	-0.416	0.004
y	-0.416	-2.646	-0.000
z	0.004	-0.000	1.705

Polar
3z²-r²	3.409
x²-y²	2.392
xy	-0.416
xz	0.004
yz	-0.000

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

	x	y	z
x	5.125	-0.066	0.000
y	-0.066	5.250	0.000
z	0.000	0.000	3.593

<r²> (average value of r²) Å²

<r²>	109.410
(<r²>)^1/2	10.460

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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