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 B97D3/6-31G*

	hartrees
Energy at 0K	-304.110967
Energy at 298.15K	-304.116362
HF Energy	-304.110967
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3593	3523	36.60
2	A	3569	3500	62.04
3	A	2969	2911	35.48
4	A	2948	2890	39.26
5	A	1783	1748	239.28
6	A	1497	1467	8.50
7	A	1463	1434	35.76
8	A	1348	1322	114.62
9	A	1290	1265	17.66
10	A	1228	1204	1.27
11	A	1156	1134	131.71
12	A	1094	1072	227.03
13	A	1024	1004	0.73
14	A	838	821	36.86
15	A	660	647	131.37
16	A	632	620	14.14
17	A	492	482	3.07
18	A	462	453	25.54
19	A	296	291	70.67
20	A	281	276	9.84
21	A	29	29	16.59

Unscaled Zero Point Vibrational Energy (zpe) 14326.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 14045.3 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 B97D3/6-31G*

A	B	C
0.35146	0.13384	0.09873

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.748	-0.751	0.006
C2	0.516	0.096	0.000
O3	1.647	-0.650	-0.004
O4	0.503	1.317	0.002
O5	-1.899	0.057	-0.007
H6	-0.719	-1.421	-0.873
H7	-0.721	-1.402	0.900
H8	-1.569	0.979	0.008
H9	2.393	-0.014	-0.005

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5216	2.3975	2.4174	1.4071	1.1056	1.1062	1.9152	3.2262
C2	1.5216		1.3556	1.2209	2.4156	2.1427	2.1407	2.2637	1.8802
O3	2.3975	1.3556		2.2757	3.6167	2.6368	2.6437	3.6052	0.9803
O4	2.4174	1.2209	2.2757		2.7130	3.1239	3.1141	2.0994	2.3109
O5	1.4071	2.4156	3.6167	2.7130		2.0805	2.0836	0.9795	4.2928
H6	1.1056	2.1427	2.6368	3.1239	2.0805		1.7735	2.6941	3.5244
H7	1.1062	2.1407	2.6437	3.1141	2.0836	1.7735		2.6805	3.5270
H8	1.9152	2.2637	3.6052	2.0994	0.9795	2.6941	2.6805		4.0839
H9	3.2262	1.8802	0.9803	2.3109	4.2928	3.5244	3.5270	4.0839

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	112.081	C1	C2	O4	123.200
C1	O5	H8	106.259	C2	C1	O5	111.496
C2	C1	H6	108.181	C2	C1	H7	107.859
C2	O3	H9	107.384	O3	C2	O4	124.719
O5	C1	H6	111.519	O5	C1	H7	110.940
H6	C1	H7	106.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	0.508
3	O	-0.533
4	O	-0.449
5	O	-0.605
6	H	0.173
7	H	0.172
8	H	0.405
9	H	0.411

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

	x	y	z	Total
	2.239	-0.714	0.030	2.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.138	-0.101	-0.067
y	-0.101	-29.994	0.012
z	-0.067	0.012	-27.900

Traceless
	x	y	z
x	0.809	-0.101	-0.067
y	-0.101	-1.975	0.012
z	-0.067	0.012	1.166

Polar
3z²-r²	2.332
x²-y²	1.856
xy	-0.101
xz	-0.067
yz	0.012

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

	x	y	z
x	5.487	-0.107	-0.003
y	-0.107	5.281	-0.000
z	-0.003	-0.000	3.033

<r²> (average value of r²) Å²

<r²>	111.932
(<r²>)^1/2	10.580

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-304.110968
Energy at 298.15K	-304.116346
HF Energy	-304.110968
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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3524	36.48
2	A	3571	3501	62.17
3	A	2968	2910	35.77
4	A	2948	2891	39.00
5	A	1783	1748	239.51
6	A	1497	1467	8.43
7	A	1462	1434	35.56
8	A	1348	1321	114.80
9	A	1290	1264	17.80
10	A	1228	1204	1.18
11	A	1156	1134	131.54
12	A	1094	1072	227.04
13	A	1024	1004	0.68
14	A	838	821	37.08
15	A	660	647	131.30
16	A	632	620	14.04
17	A	491	482	3.21
18	A	462	453	25.60
19	A	292	286	71.13
20	A	281	276	8.56
21	A	24	24	17.32

Unscaled Zero Point Vibrational Energy (zpe) 14321.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 14040.9 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 B97D3/6-31G*

A	B	C
0.35139	0.13386	0.09873

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.748	-0.751	-0.000
C2	0.516	0.096	-0.000
O3	1.647	-0.650	0.000
O4	0.503	1.317	-0.000
O5	-1.900	0.057	0.000
H6	-0.720	-1.411	-0.887
H7	-0.720	-1.412	0.886
H8	-1.569	0.979	-0.000
H9	2.393	-0.014	0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5217	2.3970	2.4176	1.4071	1.1060	1.1059	1.9152	3.2261
C2	1.5217		1.3555	1.2208	2.4156	2.1418	2.1419	2.2637	1.8804
O3	2.3970	1.3555		2.2757	3.6164	2.6399	2.6395	3.6050	0.9802
O4	2.4176	1.2208	2.2757		2.7133	3.1189	3.1194	2.0996	2.3115
O5	1.4071	2.4156	3.6164	2.7133		2.0823	2.0821	0.9793	4.2930
H6	1.1060	2.1418	2.6399	3.1189	2.0823		1.7735	2.6871	3.5254
H7	1.1059	2.1419	2.6395	3.1194	2.0821	1.7735		2.6878	3.5253
H8	1.9152	2.2637	3.6050	2.0996	0.9793	2.6871	2.6878		4.0843
H9	3.2261	1.8804	0.9802	2.3115	4.2930	3.5254	3.5253	4.0843

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	113.767	C1	C2	O4	122.376
C1	O5	H8	105.412	C2	C1	O5	111.771
C2	C1	H6	109.835	C2	C1	H7	107.431
C2	O3	H9	106.800	O3	C2	O4	123.214
O5	C1	H6	109.427	O5	C1	H7	111.883
H6	C1	H7	106.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.084
2	C	0.508
3	O	-0.533
4	O	-0.449
5	O	-0.605
6	H	0.173
7	H	0.173
8	H	0.405
9	H	0.411

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

	x	y	z	Total
	2.241	-0.715	-0.002	2.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.134	-0.105	0.003
y	-0.105	-29.995	-0.001
z	0.003	-0.001	-27.900

Traceless
	x	y	z
x	0.813	-0.105	0.003
y	-0.105	-1.978	-0.001
z	0.003	-0.001	1.165

Polar
3z²-r²	2.330
x²-y²	1.861
xy	-0.105
xz	0.003
yz	-0.001

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

	x	y	z
x	5.486	-0.108	0.000
y	-0.108	5.281	0.000
z	0.000	0.000	3.032

<r²> (average value of r²) Å²

<r²>	111.930
(<r²>)^1/2	10.580

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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