CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-304.329227
Energy at 298.15K	-304.334922
HF Energy	-304.329227
Nuclear repulsion energy	180.689887

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3657	79.88
2	A	3806	3641	81.50
3	A	3067	2934	10.92
4	A	3038	2906	31.34
5	A	1846	1765	323.55
6	A	1494	1429	2.22
7	A	1480	1416	13.82
8	A	1366	1307	134.77
9	A	1306	1249	27.69
10	A	1276	1221	0.02
11	A	1198	1146	117.97
12	A	1147	1097	245.96
13	A	1042	997	2.38
14	A	871	834	40.55
15	A	659	630	17.40
16	A	657	629	112.16
17	A	513	491	10.12
18	A	480	459	25.01
19	A	351	336	80.61
20	A	280	268	9.28
21	A	94	90	8.74

Unscaled Zero Point Vibrational Energy (zpe) 14896.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 14250.1 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.36131	0.13629	0.10081

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.740	-0.741	0.008
C2	0.516	0.099	0.001
O3	1.625	-0.642	-0.007
O4	0.505	1.300	0.004
O5	-1.882	0.055	-0.009
H6	-0.708	-1.412	-0.855
H7	-0.719	-1.366	0.907
H8	-1.594	0.973	-0.009
H9	2.384	-0.049	-0.003

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5111	2.3672	2.3909	1.3919	1.0941	1.0948	1.9146	3.1997
C2	1.5111		1.3341	1.2005	2.3983	2.1252	2.1193	2.2835	1.8738
O3	2.3672	1.3341		2.2414	3.5755	2.5993	2.6175	3.6013	0.9632
O4	2.3909	1.2005	2.2414		2.6927	3.0932	3.0693	2.1252	2.3121
O5	1.3919	2.3983	3.5755	2.6927		2.0604	2.0524	0.9617	4.2670
H6	1.0941	2.1252	2.5993	3.0932	2.0604		1.7621	2.6811	3.4852
H7	1.0948	2.1193	2.6175	3.0693	2.0524	1.7621		2.6599	3.4910
H8	1.9146	2.2835	3.6013	2.1252	0.9617	2.6811	2.6599		4.1069
H9	3.1997	1.8738	0.9632	2.3121	4.2670	3.4852	3.4910	4.1069

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	112.462	C1	C2	O4	123.293
C1	O5	H8	107.456	C2	C1	O5	111.339
C2	C1	H6	108.259	C2	C1	H7	107.764
C2	O3	H9	108.215	O3	C2	O4	124.245
O5	C1	H6	111.395	O5	C1	H7	110.683
H6	C1	H7	107.230

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.109
2	C	0.538
3	O	-0.336
4	O	-0.706
5	O	-0.540
6	H	0.271
7	H	0.271
8	H	0.203
9	H	0.190

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

	x	y	z	Total
	2.074	-1.075	0.000	2.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.750	-0.057	-0.005
y	-0.057	-30.749	-0.001
z	-0.005	-0.001	-28.405

Traceless
	x	y	z
x	0.827	-0.057	-0.005
y	-0.057	-2.172	-0.001
z	-0.005	-0.001	1.345

Polar
3z²-r²	2.689
x²-y²	1.999
xy	-0.057
xz	-0.005
yz	-0.001

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

	x	y	z
x	6.428	-0.091	-0.000
y	-0.091	6.190	-0.000
z	-0.000	-0.000	4.360

<r²> (average value of r²) Å²

<r²>	110.464
(<r²>)^1/2	10.510

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-304.329227
Energy at 298.15K	-304.334921
HF Energy	-304.329227
Nuclear repulsion energy	180.690355

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3657	79.90
2	A	3806	3640	81.49
3	A	3067	2934	10.93
4	A	3038	2906	31.36
5	A	1845	1765	323.54
6	A	1494	1429	2.24
7	A	1480	1416	13.81
8	A	1366	1307	134.71
9	A	1306	1249	27.69
10	A	1276	1221	0.02
11	A	1198	1146	117.82
12	A	1147	1097	246.16
13	A	1042	997	2.39
14	A	871	833	40.58
15	A	659	631	17.18
16	A	657	629	112.36
17	A	513	491	10.12
18	A	480	459	25.03
19	A	351	336	80.63
20	A	280	268	9.28
21	A	94	90	8.74

Unscaled Zero Point Vibrational Energy (zpe) 14896.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 14250.0 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.36133	0.13629	0.10081

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.764	-0.694	0.182
C2	0.517	0.086	-0.021
O3	1.609	-0.671	-0.106
O4	0.565	1.286	0.091
O5	-1.887	0.053	-0.184
H6	-0.731	-1.618	-0.394
H7	-0.806	-0.982	1.244
H8	-1.648	0.983	-0.084
H9	2.371	-0.079	-0.145

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5140	2.3901	2.3869	1.3978	1.0891	1.1009	1.9151	3.2115
C2	1.5140		1.3303	1.2067	2.4101	2.1449	2.1196	2.3451	1.8651
O3	2.3901	1.3303		2.2266	3.5705	2.5407	2.7838	3.6528	0.9657
O4	2.3869	1.2067	2.2266		2.7583	3.2171	2.8900	2.2405	2.2766
O5	1.3978	2.4101	3.5705	2.7583		2.0425	2.0684	0.9658	4.2603
H6	1.0891	2.1449	2.5407	3.2171	2.0425		1.7590	2.7756	3.4718
H7	1.1009	2.1196	2.7838	2.8900	2.0684	1.7590		2.5168	3.5830
H8	1.9151	2.3451	3.6528	2.2405	0.9658	2.7756	2.5168		4.1578
H9	3.2115	1.8651	0.9657	2.2766	4.2603	3.4718	3.5830	4.1578

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	114.191	C1	C2	O4	122.230
C1	O5	H8	106.818	C2	C1	O5	111.670
C2	C1	H6	109.896	C2	C1	H7	107.250
C2	O3	H9	107.579	O3	C2	O4	122.640
O5	C1	H6	109.815	O5	C1	H7	111.198
H6	C1	H7	106.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.109
2	C	0.538
3	O	-0.336
4	O	-0.706
5	O	-0.540
6	H	0.271
7	H	0.271
8	H	0.203
9	H	0.190

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

	x	y	z	Total
	2.073	-1.075	-0.001	2.335
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.751	-0.056	0.001
y	-0.056	-30.749	-0.001
z	0.001	-0.001	-28.405

Traceless
	x	y	z
x	0.827	-0.056	0.001
y	-0.056	-2.171	-0.001
z	0.001	-0.001	1.345

Polar
3z²-r²	2.689
x²-y²	1.999
xy	-0.056
xz	0.001
yz	-0.001

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

	x	y	z
x	6.428	-0.091	0.000
y	-0.091	6.190	0.000
z	0.000	0.000	4.360

<r²> (average value of r²) Å²

<r²>	110.465
(<r²>)^1/2	10.510

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

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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