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 HF/TZVP

	hartrees
Energy at 0K	-302.777441
Energy at 298.15K
HF Energy	-302.777441
Nuclear repulsion energy	181.959836

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4110	3734	101.54
2	A'	4095	3721	130.66
3	A'	3193	2902	29.34
4	A'	1996	1814	431.68
5	A'	1625	1477	7.04
6	A'	1610	1463	2.33
7	A'	1459	1326	126.39
8	A'	1386	1259	71.12
9	A'	1302	1183	160.11
10	A'	1228	1115	246.60
11	A'	927	842	41.18
12	A'	714	648	28.93
13	A'	510	464	24.17
14	A'	298	271	8.64
15	A"	3225	2930	21.74
16	A"	1369	1244	0.04
17	A"	1142	1037	3.02
18	A"	687	625	166.97
19	A"	544	494	20.22
20	A"	257	233	90.15
21	A"	52i	47i	40.94

Unscaled Zero Point Vibrational Energy (zpe) 15812.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14366.9 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 HF/TZVP

A	B	C
0.36868	0.13695	0.10172

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

Geometric Data calculated at HF/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.576	-0.868	0.000
C2	0.000	0.526	0.000
O3	-0.935	1.458	0.000
O4	1.160	0.760	0.000
O5	0.418	-1.833	0.000
H6	-1.209	-0.967	0.876
H7	-1.209	-0.967	-0.876
H8	1.264	-1.412	0.000
H9	-0.528	2.314	0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5086	2.3544	2.3798	1.3848	1.0849	1.0849	1.9183	3.1826
C2	1.5086		1.3206	1.1830	2.3960	2.1108	2.1108	2.3141	1.8640
O3	2.3544	1.3206		2.2081	3.5588	2.5927	2.5927	3.6163	0.9476
O4	2.3798	1.1830	2.2081		2.6976	3.0590	3.0590	2.1753	2.2935
O5	1.3848	2.3960	3.5588	2.6976		2.0403	2.0403	0.9450	4.2535
H6	1.0849	2.1108	2.5927	3.0590	2.0403		1.7511	2.6606	3.4629
H7	1.0849	2.1108	2.5927	3.0590	2.0403	1.7511		2.6606	3.4629
H8	1.9183	2.3141	3.6163	2.1753	0.9450	2.6606	2.6606		4.1346
H9	3.1826	1.8640	0.9476	2.2935	4.2535	3.4629	3.4629	4.1346

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	112.476	C1	C2	O4	123.853
C1	O5	H8	109.394	C2	C1	O5	111.733
C2	C1	H6	107.840	C2	C1	H7	107.840
C2	O3	H9	109.430	O3	C2	O4	123.672
O5	C1	H6	110.822	O5	C1	H7	110.822
H6	C1	H7	107.619

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.031
2	C	0.358
3	O	-0.343
4	O	-0.444
5	O	-0.435
6	H	0.103
7	H	0.103
8	H	0.307
9	H	0.319

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

	x	y	z	Total
	-1.465	1.892	0.000	2.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.110	-0.767	0.000
y	-0.767	-29.428	0.000
z	0.000	0.000	-28.169

Traceless
	x	y	z
x	-2.311	-0.767	0.000
y	-0.767	0.212	0.000
z	0.000	0.000	2.100

Polar
3z²-r²	4.199
x²-y²	-1.682
xy	-0.767
xz	0.000
yz	0.000

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

	x	y	z
x	5.146	-0.023	0.000
y	-0.023	4.707	0.000
z	0.000	0.000	3.352

<r²> (average value of r²) Å²

<r²>	109.866
(<r²>)^1/2	10.482

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-302.777455
Energy at 298.15K	-302.783164
HF Energy	-302.777455
Nuclear repulsion energy	181.884499

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4115	3739	96.13
2	A	4095	3721	129.51
3	A	3242	2945	18.73
4	A	3179	2889	32.39
5	A	1998	1815	432.34
6	A	1624	1476	6.76
7	A	1608	1461	2.71
8	A	1459	1326	129.56
9	A	1408	1279	26.75
10	A	1353	1229	45.31
11	A	1299	1181	155.69
12	A	1228	1116	234.02
13	A	1137	1033	11.03
14	A	927	842	38.52
15	A	716	651	36.27
16	A	687	624	156.33
17	A	545	495	25.45
18	A	508	462	20.78
19	A	316	287	36.59
20	A	251	228	84.28
21	A	66	60	30.35

Unscaled Zero Point Vibrational Energy (zpe) 15879.7 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 14428.3 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 HF/TZVP

A	B	C
0.36783	0.13674	0.10171

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.744	-0.726	0.052
C2	0.517	0.101	0.003
O3	1.608	-0.644	-0.031
O4	0.531	1.283	0.017
O5	-1.878	0.060	-0.065
H6	-0.714	-1.451	-0.751
H7	-0.732	-1.273	0.991
H8	-1.652	0.964	0.093
H9	2.372	-0.084	-0.036

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5089	2.3547	2.3803	1.3846	1.0826	1.0870	1.9183	3.1826
C2	1.5089		1.3211	1.1827	2.3966	2.1197	2.1032	2.3361	1.8641
O3	2.3547	1.3211		2.2082	3.5562	2.5607	2.6292	3.6367	0.9476
O4	2.3803	1.1827	2.2082		2.7036	3.1014	3.0134	2.2080	2.2932
O5	1.3846	2.3966	3.5562	2.7036		2.0273	2.0513	0.9448	4.2523
H6	1.0826	2.1197	2.5607	3.1014	2.0273		1.7512	2.7247	3.4497
H7	1.0870	2.1032	2.6292	3.0134	2.0513	1.7512		2.5801	3.4786
H8	1.9183	2.3361	3.6367	2.2080	0.9448	2.7247	2.5801		4.1598
H9	3.1826	1.8641	0.9476	2.2932	4.2523	3.4497	3.4786	4.1598

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	112.442	C1	C2	O4	123.886
C1	O5	H8	109.428	C2	C1	O5	111.769
C2	C1	H6	108.636	C2	C1	H7	107.108
C2	O3	H9	109.395	O3	C2	O4	123.661
O5	C1	H6	109.907	O5	C1	H7	111.627
H6	C1	H7	107.639

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.030
2	C	0.358
3	O	-0.344
4	O	-0.443
5	O	-0.432
6	H	0.107
7	H	0.101
8	H	0.304
9	H	0.319

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

	x	y	z	Total
	2.052	-1.090	0.395	2.357
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.012	-0.471	-0.833
y	-0.471	-31.389	0.186
z	-0.833	0.186	-28.165

Traceless
	x	y	z
x	0.765	-0.471	-0.833
y	-0.471	-2.800	0.186
z	-0.833	0.186	2.035

Polar
3z²-r²	4.070
x²-y²	2.377
xy	-0.471
xz	-0.833
yz	0.186

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

	x	y	z
x	4.735	-0.104	-0.007
y	-0.104	5.118	0.008
z	-0.007	0.008	3.366

<r²> (average value of r²) Å²

<r²>	109.945
(<r²>)^1/2	10.485

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

using model chemistry: HF/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: HF/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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