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/TZVP

	hartrees
Energy at 0K	-304.243307
Energy at 298.15K	-304.248683
HF Energy	-304.243307
Nuclear repulsion energy	178.843496

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3609	49.50
2	A	3642	3589	66.26
3	A	2978	2935	20.84
4	A	2955	2913	35.27
5	A	1756	1730	279.08
6	A	1462	1441	6.76
7	A	1424	1404	18.98
8	A	1315	1296	88.70
9	A	1260	1242	34.60
10	A	1226	1208	1.37
11	A	1131	1114	121.27
12	A	1065	1049	253.56
13	A	1010	995	1.02
14	A	829	817	39.87
15	A	634	625	119.40
16	A	632	623	18.21
17	A	489	482	7.05
18	A	460	453	23.70
19	A	293	289	79.42
20	A	264	260	11.89
21	A	34	34	18.17

Unscaled Zero Point Vibrational Energy (zpe) 14258.4 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 14053.1 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 B97D3/TZVP

A	B	C
0.35354	0.13343	0.09866

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.743	-0.745	0.006
C2	0.517	0.101	0.000
O3	1.644	-0.651	-0.004
O4	0.511	1.314	0.002
O5	-1.906	0.052	-0.007
H6	-0.714	-1.409	-0.872
H7	-0.715	-1.389	0.899
H8	-1.604	0.976	0.008
H9	2.399	-0.035	-0.004

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5176	2.3891	2.4112	1.4100	1.1008	1.1014	1.9249	3.2210
C2	1.5176		1.3550	1.2136	2.4232	2.1343	2.1319	2.2944	1.8868
O3	2.3891	1.3550		2.2688	3.6190	2.6250	2.6317	3.6330	0.9738
O4	2.4112	1.2136	2.2688		2.7264	3.1113	3.1010	2.1414	2.3208
O5	1.4100	2.4232	3.6190	2.7264		2.0743	2.0774	0.9725	4.3055
H6	1.1008	2.1343	2.6250	3.1113	2.0743		1.7710	2.6934	3.5116
H7	1.1014	2.1319	2.6317	3.1010	2.0774	1.7710		2.6797	3.5133
H8	1.9249	2.2944	3.6330	2.1414	0.9725	2.6934	2.6797		4.1285
H9	3.2210	1.8868	0.9738	2.3208	4.3055	3.5116	3.5133	4.1285

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	112.425	C1	C2	O4	123.592
C1	O5	H8	106.334	C2	C1	O5	111.677
C2	C1	H6	108.146	C2	C1	H7	107.928
C2	O3	H9	107.093	O3	C2	O4	123.983
O5	C1	H6	110.811	O5	C1	H7	111.030
H6	C1	H7	107.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	0.157
3	O	-0.243
4	O	-0.312
5	O	-0.359
6	H	0.126
7	H	0.126
8	H	0.276
9	H	0.291

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

	x	y	z	Total
	2.183	-0.861	0.034	2.347
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.114	-0.190	-0.067
y	-0.190	-30.986	0.013
z	-0.067	0.013	-28.507

Traceless
	x	y	z
x	0.633	-0.190	-0.067
y	-0.190	-2.176	0.013
z	-0.067	0.013	1.543

Polar
3z²-r²	3.085
x²-y²	1.873
xy	-0.190
xz	-0.067
yz	0.013

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

	x	y	z
x	6.074	-0.119	-0.002
y	-0.119	5.928	-0.001
z	-0.002	-0.001	3.756

<r²> (average value of r²) Å²

<r²>	112.546
(<r²>)^1/2	10.609

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-304.243307
Energy at 298.15K	-304.248676
HF Energy	-304.243307
Nuclear repulsion energy	178.833466

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3610	49.35
2	A	3643	3591	66.24
3	A	2978	2935	20.63
4	A	2956	2913	35.33
5	A	1756	1731	279.14
6	A	1462	1441	6.79
7	A	1424	1403	18.96
8	A	1314	1295	88.16
9	A	1260	1242	34.99
10	A	1226	1208	1.13
11	A	1130	1114	121.12
12	A	1064	1048	254.17
13	A	1010	995	0.95
14	A	829	817	39.85
15	A	633	624	125.53
16	A	632	622	11.87
17	A	489	482	7.22
18	A	460	453	23.70
19	A	289	285	79.66
20	A	264	260	10.97
21	A	32	32	18.74

Unscaled Zero Point Vibrational Energy (zpe) 14255.8 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 14050.5 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/TZVP

A	B	C
0.35344	0.13342	0.09865

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.743	-0.745	-0.000
C2	0.517	0.101	-0.000
O3	1.644	-0.651	0.000
O4	0.511	1.315	-0.000
O5	-1.906	0.052	0.000
H6	-0.714	-1.399	-0.886
H7	-0.714	-1.399	0.885
H8	-1.604	0.976	-0.000
H9	2.399	-0.036	0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5175	2.3887	2.4113	1.4103	1.1011	1.1011	1.9251	3.2207
C2	1.5175		1.3553	1.2135	2.4234	2.1332	2.1332	2.2945	1.8871
O3	2.3887	1.3553		2.2690	3.6192	2.6281	2.6278	3.6333	0.9738
O4	2.4113	1.2135	2.2690		2.7270	3.1061	3.1065	2.1421	2.3214
O5	1.4103	2.4234	3.6192	2.7270		2.0760	2.0758	0.9724	4.3060
H6	1.1011	2.1332	2.6281	3.1061	2.0760		1.7711	2.6863	3.5121
H7	1.1011	2.1332	2.6278	3.1065	2.0758	1.7711		2.6869	3.5121
H8	1.9251	2.2945	3.6333	2.1421	0.9724	2.6863	2.6869		4.1293
H9	3.2207	1.8871	0.9738	2.3214	4.3060	3.5121	3.5121	4.1293

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	112.380	C1	C2	O4	123.623
C1	O5	H8	106.334	C2	C1	O5	111.684
C2	C1	H6	108.046	C2	C1	H7	108.055
C2	O3	H9	107.102	O3	C2	O4	123.996
O5	C1	H6	110.908	O5	C1	H7	110.894
H6	C1	H7	107.075

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.062
2	C	0.157
3	O	-0.243
4	O	-0.312
5	O	-0.359
6	H	0.126
7	H	0.126
8	H	0.276
9	H	0.291

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

	x	y	z	Total
	2.183	-0.860	-0.002	2.346
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.116	-0.192	0.004
y	-0.192	-30.987	-0.001
z	0.004	-0.001	-28.507

Traceless
	x	y	z
x	0.631	-0.192	0.004
y	-0.192	-2.175	-0.001
z	0.004	-0.001	1.544

Polar
3z²-r²	3.088
x²-y²	1.871
xy	-0.192
xz	0.004
yz	-0.001

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

	x	y	z
x	6.074	-0.120	0.000
y	-0.120	5.928	0.000
z	0.000	0.000	3.756

<r²> (average value of r²) Å²

<r²>	112.559
(<r²>)^1/2	10.609

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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