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 B97D3/3-21G

	hartrees
Energy at 0K	-302.428215
Energy at 298.15K	-302.433737
HF Energy	-302.428215
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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3385	3327	13.24
2	A	3299	3243	29.54
3	A	2973	2923	35.84
4	A	2958	2907	31.30
5	A	1702	1673	133.93
6	A	1522	1496	10.26
7	A	1453	1428	77.07
8	A	1348	1325	70.28
9	A	1297	1275	29.90
10	A	1211	1190	4.09
11	A	1079	1061	170.30
12	A	1043	1026	1.14
13	A	1006	989	148.22
14	A	807	794	38.43
15	A	657	646	157.86
16	A	616	606	11.79
17	A	505	497	6.41
18	A	449	441	28.97
19	A	349	343	83.38
20	A	263	259	10.31
21	A	85	84	12.70

Unscaled Zero Point Vibrational Energy (zpe) 14004.1 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 13766.0 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 B97D3/3-21G

A	B	C
0.34046	0.13189	0.09680

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

Geometric Data calculated at B97D3/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.729	-0.780	0.004
C2	0.511	0.104	0.000
O3	1.671	-0.640	-0.003
O4	0.472	1.343	0.002
O5	-1.921	0.041	-0.005
H6	-0.677	-1.440	-0.880
H7	-0.678	-1.427	0.899
H8	-1.568	0.984	0.005
H9	2.450	-0.007	-0.004

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5227	2.4042	2.4389	1.4475	1.1043	1.1049	1.9541	3.2717
C2	1.5227		1.3789	1.2389	2.4324	2.1382	2.1369	2.2576	1.9429
O3	2.4042	1.3789		2.3173	3.6562	2.6318	2.6370	3.6242	1.0035
O4	2.4389	1.2389	2.3173		2.7241	3.1373	3.1304	2.0716	2.3952
O5	1.4475	2.4324	3.6562	2.7241		2.1223	2.1248	1.0073	4.3716
H6	1.1043	2.1382	2.6318	3.1373	2.1223		1.7781	2.7304	3.5502
H7	1.1049	2.1369	2.6370	3.1304	2.1248	1.7781		2.7212	3.5524
H8	1.9541	2.2576	3.6242	2.0716	1.0073	2.7304	2.7212		4.1394
H9	3.2717	1.9429	1.0035	2.3952	4.3716	3.5502	3.5524	4.1394

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	111.649	C1	C2	O4	123.090
C1	O5	H8	107.678	C2	C1	O5	110.673
C2	C1	H6	107.368	C2	C1	H7	107.226
C2	O3	H9	111.020	O3	C2	O4	125.261
O5	C1	H6	112.743	O5	C1	H7	112.002
H6	C1	H7	106.525

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	0.552
3	O	-0.528
4	O	-0.465
5	O	-0.551
6	H	0.231
7	H	0.230
8	H	0.347
9	H	0.373

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

	x	y	z	Total
	2.631	-0.485	0.023	2.676
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.420	0.105	-0.053
y	0.105	-30.269	0.006
z	-0.053	0.006	-27.849

Traceless
	x	y	z
x	0.639	0.105	-0.053
y	0.105	-2.134	0.006
z	-0.053	0.006	1.495

Polar
3z²-r²	2.990
x²-y²	1.849
xy	0.105
xz	-0.053
yz	0.006

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

	x	y	z
x	5.174	-0.153	-0.001
y	-0.153	4.899	-0.000
z	-0.001	-0.000	2.405

<r²> (average value of r²) Å²

<r²>	113.892
(<r²>)^1/2	10.672

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-302.428216
Energy at 298.15K	-302.433734
HF Energy	-302.428216
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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3385	3328	13.19
2	A	3302	3246	29.37
3	A	2973	2922	36.31
4	A	2958	2908	30.69
5	A	1703	1674	134.12
6	A	1522	1496	10.28
7	A	1453	1428	77.08
8	A	1348	1325	70.04
9	A	1297	1275	29.80
10	A	1211	1190	4.06
11	A	1079	1061	170.47
12	A	1043	1026	1.07
13	A	1006	989	148.12
14	A	807	793	38.52
15	A	657	646	157.61
16	A	616	605	11.71
17	A	505	497	6.71
18	A	449	441	28.90
19	A	346	340	83.04
20	A	264	259	10.22
21	A	85	84	13.03

Unscaled Zero Point Vibrational Energy (zpe) 14002.9 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 13764.9 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 B97D3/3-21G

A	B	C
0.34031	0.13187	0.09678

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

Geometric Data calculated at B97D3/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.728	-0.780	-0.000
C2	0.511	0.105	0.000
O3	1.671	-0.640	0.000
O4	0.473	1.343	-0.000
O5	-1.921	0.041	0.000
H6	-0.677	-1.433	-0.890
H7	-0.678	-1.434	0.889
H8	-1.569	0.984	-0.001
H9	2.451	-0.009	0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5228	2.4037	2.4393	1.4478	1.1047	1.1046	1.9543	3.2715
C2	1.5228		1.3791	1.2388	2.4329	2.1376	2.1378	2.2582	1.9432
O3	2.4037	1.3791		2.3175	3.6564	2.6337	2.6337	3.6249	1.0035
O4	2.4393	1.2388	2.3175		2.7252	3.1339	3.1344	2.0731	2.3958
O5	1.4478	2.4329	3.6564	2.7252		2.1239	2.1236	1.0071	4.3722
H6	1.1047	2.1376	2.6337	3.1339	2.1239		1.7782	2.7256	3.5507
H7	1.1046	2.1378	2.6337	3.1344	2.1236	1.7782		2.7264	3.5508
H8	1.9543	2.2582	3.6249	2.0731	1.0071	2.7256	2.7264		4.1407
H9	3.2715	1.9432	1.0035	2.3958	4.3722	3.5507	3.5508	4.1407

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	113.768	C1	C2	O4	122.174
C1	O5	H8	106.704	C2	C1	O5	110.809
C2	C1	H6	108.999	C2	C1	H7	106.858
C2	O3	H9	110.437	O3	C2	O4	123.883
O5	C1	H6	110.801	O5	C1	H7	112.809
H6	C1	H7	106.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	0.552
3	O	-0.528
4	O	-0.465
5	O	-0.550
6	H	0.231
7	H	0.231
8	H	0.347
9	H	0.373

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

	x	y	z	Total
	2.630	-0.484	-0.002	2.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.417	0.097	0.004
y	0.097	-30.271	-0.002
z	0.004	-0.002	-27.849

Traceless
	x	y	z
x	0.642	0.097	0.004
y	0.097	-2.138	-0.002
z	0.004	-0.002	1.495

Polar
3z²-r²	2.991
x²-y²	1.853
xy	0.097
xz	0.004
yz	-0.002

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

	x	y	z
x	5.174	-0.154	0.000
y	-0.154	4.900	-0.000
z	0.000	-0.000	2.405

<r²> (average value of r²) Å²

<r²>	113.913
(<r²>)^1/2	10.673

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

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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