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/aug-cc-pVTZ

	hartrees
Energy at 0K	-304.253659
Energy at 298.15K	-304.259197
HF Energy	-304.253659
Nuclear repulsion energy	179.013306

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3603	51.95
2	A	3635	3579	69.09
3	A	2974	2929	15.69
4	A	2953	2908	37.59
5	A	1749	1722	277.94
6	A	1454	1432	10.94
7	A	1422	1400	11.19
8	A	1313	1293	95.18
9	A	1261	1242	29.47
10	A	1228	1209	0.36
11	A	1129	1112	112.32
12	A	1069	1052	261.15
13	A	1006	991	1.33
14	A	831	818	35.87
15	A	635	625	101.21
16	A	629	619	12.41
17	A	494	486	7.91
18	A	459	452	23.28
19	A	338	333	71.76
20	A	262	258	10.70
21	A	88	87	8.16

Unscaled Zero Point Vibrational Energy (zpe) 14292.9 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14074.2 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/aug-cc-pVTZ

A	B	C
0.35400	0.13378	0.09889

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.742	-0.746	0.005
C2	0.515	0.100	0.000
O3	1.643	-0.650	-0.003
O4	0.510	1.313	0.002
O5	-1.903	0.053	-0.005
H6	-0.717	-1.407	-0.874
H7	-0.717	-1.392	0.895
H8	-1.599	0.976	0.006
H9	2.394	-0.033	-0.003

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5155	2.3871	2.4094	1.4089	1.0999	1.1004	1.9231	3.2165
C2	1.5155		1.3546	1.2129	2.4186	2.1343	2.1322	2.2887	1.8837
O3	2.3871	1.3546		2.2671	3.6149	2.6270	2.6321	3.6272	0.9725
O4	2.4094	1.2129	2.2671		2.7217	3.1098	3.1016	2.1355	2.3160
O5	1.4089	2.4186	3.6149	2.7217		2.0718	2.0744	0.9718	4.2980
H6	1.0999	2.1343	2.6270	3.1098	2.0718		1.7687	2.6892	3.5112
H7	1.1004	2.1322	2.6321	3.1016	2.0744	1.7687		2.6785	3.5123
H8	1.9231	2.2887	3.6272	2.1355	0.9718	2.6892	2.6785		4.1189
H9	3.2165	1.8837	0.9725	2.3160	4.2980	3.5112	3.5123	4.1189

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	112.429	C1	C2	O4	123.653
C1	O5	H8	106.312	C2	C1	O5	111.541
C2	C1	H6	108.331	C2	C1	H7	108.145
C2	O3	H9	106.939	O3	C2	O4	123.918
O5	C1	H6	110.740	O5	C1	H7	110.919
H6	C1	H7	107.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.272
2	C	0.473
3	O	-0.299
4	O	-0.649
5	O	-0.493
6	H	0.167
7	H	0.163
8	H	0.189
9	H	0.178

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

	x	y	z	Total
	2.004	-1.010	0.024	2.245
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.068	-0.039	-0.049
y	-0.039	-30.912	0.009
z	-0.049	0.009	-28.639

Traceless
	x	y	z
x	0.708	-0.039	-0.049
y	-0.039	-2.059	0.009
z	-0.049	0.009	1.351

Polar
3z²-r²	2.701
x²-y²	1.844
xy	-0.039
xz	-0.049
yz	0.009

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

	x	y	z
x	7.077	-0.090	-0.002
y	-0.090	6.557	-0.003
z	-0.002	-0.003	4.559

<r²> (average value of r²) Å²

<r²>	112.338
(<r²>)^1/2	10.599

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-304.253660
Energy at 298.15K	-304.259192
HF Energy	-304.253660
Nuclear repulsion energy	178.999534

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3603	51.80
2	A	3637	3582	68.98
3	A	2973	2928	15.38
4	A	2953	2908	37.84
5	A	1749	1723	278.04
6	A	1454	1432	10.98
7	A	1421	1400	11.02
8	A	1313	1292	94.21
9	A	1260	1241	30.07
10	A	1228	1209	0.23
11	A	1128	1111	111.07
12	A	1068	1052	263.02
13	A	1006	990	1.29
14	A	831	818	35.90
15	A	634	625	101.38
16	A	629	619	11.87
17	A	494	486	8.25
18	A	459	452	23.28
19	A	335	330	71.62
20	A	262	258	10.62
21	A	88	86	8.37

Unscaled Zero Point Vibrational Energy (zpe) 14290.2 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 14071.6 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/aug-cc-pVTZ

A	B	C
0.35387	0.13376	0.09887

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.742	-0.745	0.000
C2	0.515	0.101	0.000
O3	1.643	-0.651	-0.000
O4	0.510	1.313	0.000
O5	-1.903	0.053	-0.000
H6	-0.717	-1.400	-0.884
H7	-0.717	-1.399	0.885
H8	-1.600	0.976	0.000
H9	2.395	-0.034	-0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5155	2.3868	2.4096	1.4090	1.1002	1.1002	1.9234	3.2163
C2	1.5155		1.3549	1.2128	2.4189	2.1334	2.1334	2.2894	1.8840
O3	2.3868	1.3549		2.2674	3.6151	2.6291	2.6292	3.6280	0.9725
O4	2.4096	1.2128	2.2674		2.7225	3.1061	3.1060	2.1369	2.3165
O5	1.4090	2.4189	3.6151	2.7225		2.0729	2.0731	0.9716	4.2985
H6	1.1002	2.1334	2.6291	3.1061	2.0729		1.7687	2.6842	3.5113
H7	1.1002	2.1334	2.6292	3.1060	2.0731	1.7687		2.6839	3.5115
H8	1.9234	2.2894	3.6280	2.1369	0.9716	2.6842	2.6839		4.1202
H9	3.2163	1.8840	0.9725	2.3165	4.2985	3.5113	3.5115	4.1202

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	112.386	C1	C2	O4	123.682
C1	O5	H8	106.334	C2	C1	O5	111.557
C2	C1	H6	108.250	C2	C1	H7	108.247
C2	O3	H9	106.940	O3	C2	O4	123.932
O5	C1	H6	110.809	O5	C1	H7	110.822
H6	C1	H7	106.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.271
2	C	0.473
3	O	-0.298
4	O	-0.649
5	O	-0.492
6	H	0.165
7	H	0.165
8	H	0.188
9	H	0.177

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

	x	y	z	Total
	2.002	-1.009	0.001	2.242
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.067	-0.045	-0.002
y	-0.045	-30.913	0.000
z	-0.002	0.000	-28.640

Traceless
	x	y	z
x	0.709	-0.045	-0.002
y	-0.045	-2.060	0.000
z	-0.002	0.000	1.350

Polar
3z²-r²	2.701
x²-y²	1.846
xy	-0.045
xz	-0.002
yz	0.000

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

	x	y	z
x	7.077	-0.091	-0.000
y	-0.091	6.558	-0.000
z	-0.000	-0.000	4.559

<r²> (average value of r²) Å²

<r²>	112.357
(<r²>)^1/2	10.600

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

using model chemistry: B97D3/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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