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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-304.437976
Energy at 298.15K	-304.443600
HF Energy	-304.437976
Nuclear repulsion energy	179.985363

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3610	72.51
2	A	3738	3598	77.63
3	A	3034	2920	14.64
4	A	3012	2899	30.63
5	A	1807	1739	296.93
6	A	1492	1436	9.54
7	A	1464	1409	9.57
8	A	1349	1299	119.63
9	A	1295	1247	27.94
10	A	1256	1209	0.26
11	A	1171	1128	128.56
12	A	1111	1069	244.21
13	A	1038	999	1.78
14	A	858	826	38.50
15	A	651	627	110.87
16	A	649	625	20.79
17	A	509	490	10.23
18	A	472	454	23.86
19	A	335	322	80.41
20	A	279	269	9.44
21	A	91	88	9.68

Unscaled Zero Point Vibrational Energy (zpe) 14680.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 14131.3 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 B3LYP/Def2TZVPP

A	B	C
0.35889	0.13509	0.09997

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.741	-0.741	0.013
C2	0.518	0.101	0.003
O3	1.632	-0.643	-0.010
O4	0.508	1.304	0.007
O5	-1.893	0.052	-0.013
H6	-0.704	-1.419	-0.846
H7	-0.720	-1.365	0.913
H8	-1.615	0.976	-0.019
H9	2.399	-0.054	-0.008

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5155	2.3758	2.3967	1.3984	1.0951	1.0958	1.9266	3.2143
C2	1.5155		1.3399	1.2033	2.4118	2.1281	2.1239	2.3059	1.8864
O3	2.3758	1.3399		2.2493	3.5931	2.6002	2.6280	3.6287	0.9669
O4	2.3967	1.2033	2.2493		2.7077	3.1009	3.0747	2.1482	2.3280
O5	1.3984	2.4118	3.5931	2.7077		2.0667	2.0595	0.9646	4.2926
H6	1.0951	2.1281	2.6002	3.1009	2.0667		1.7606	2.6927	3.4921
H7	1.0958	2.1239	2.6280	3.0747	2.0595	1.7606		2.6736	3.5062
H8	1.9266	2.3059	3.6287	2.1482	0.9646	2.6927	2.6736		4.1435
H9	3.2143	1.8864	0.9669	2.3280	4.2926	3.4921	3.5062	4.1435

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	112.473	C1	C2	O4	123.252
C1	O5	H8	107.827	C2	C1	O5	111.666
C2	C1	H6	108.133	C2	C1	H7	107.770
C2	O3	H9	108.645	O3	C2	O4	124.274
O5	C1	H6	111.380	O5	C1	H7	110.742
H6	C1	H7	106.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.063
2	C	0.284
3	O	-0.265
4	O	-0.323
5	O	-0.352
6	H	0.088
7	H	0.087
8	H	0.203
9	H	0.215

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

	x	y	z	Total
	2.063	-0.976	0.025	2.283
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.907	-0.164	-0.050
y	-0.164	-30.965	0.010
z	-0.050	0.010	-28.521

Traceless
	x	y	z
x	0.836	-0.164	-0.050
y	-0.164	-2.251	0.010
z	-0.050	0.010	1.415

Polar
3z²-r²	2.830
x²-y²	2.058
xy	-0.164
xz	-0.050
yz	0.010

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

	x	y	z
x	6.104	-0.080	-0.001
y	-0.080	5.865	-0.001
z	-0.001	-0.001	3.902

<r²> (average value of r²) Å²

<r²>	111.331
(<r²>)^1/2	10.551

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-304.437977
Energy at 298.15K	-304.443597
HF Energy	-304.437977
Nuclear repulsion energy	179.980918

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3751	3610	72.23
2	A	3739	3599	77.85
3	A	3033	2920	14.50
4	A	3012	2899	30.74
5	A	1807	1740	296.99
6	A	1492	1436	9.55
7	A	1464	1409	9.50
8	A	1349	1299	119.17
9	A	1295	1247	28.37
10	A	1256	1209	0.15
11	A	1171	1127	128.39
12	A	1111	1069	244.55
13	A	1038	999	1.74
14	A	858	825	38.56
15	A	651	627	115.61
16	A	649	625	15.92
17	A	509	490	10.34
18	A	472	454	23.87
19	A	333	320	80.31
20	A	279	269	9.30
21	A	91	88	9.87

Unscaled Zero Point Vibrational Energy (zpe) 14679.0 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 14130.1 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 B3LYP/Def2TZVPP

A	B	C
0.35886	0.13508	0.09996

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	-0.693	0.185
C2	0.520	0.088	-0.018
O3	1.614	-0.674	-0.108
O4	0.569	1.292	0.091
O5	-1.897	0.049	-0.186
H6	-0.729	-1.619	-0.390
H7	-0.807	-0.984	1.248
H8	-1.672	0.987	-0.087
H9	2.386	-0.088	-0.149

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5175	2.3970	2.3939	1.4045	1.0901	1.1028	1.9285	3.2256
C2	1.5175		1.3362	1.2101	2.4237	2.1474	2.1244	2.3699	1.8784
O3	2.3970	1.3362		2.2354	3.5861	2.5418	2.7921	3.6816	0.9700
O4	2.3939	1.2101	2.2354		2.7759	3.2234	2.9007	2.2685	2.2937
O5	1.4045	2.4237	3.5861	2.7759		2.0471	2.0775	0.9692	4.2855
H6	1.0901	2.1474	2.5418	3.2234	2.0471		1.7583	2.7875	3.4789
H7	1.1028	2.1244	2.7921	2.9007	2.0775	1.7583		2.5328	3.5983
H8	1.9285	2.3699	3.6816	2.2685	0.9692	2.7875	2.5328		4.1976
H9	3.2256	1.8784	0.9700	2.2937	4.2855	3.4789	3.5983	4.1976

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	114.119	C1	C2	O4	122.323
C1	O5	H8	107.245	C2	C1	O5	112.031
C2	C1	H6	109.790	C2	C1	H7	107.277
C2	O3	H9	108.024	O3	C2	O4	122.706
O5	C1	H6	109.645	O5	C1	H7	111.331
H6	C1	H7	106.598

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.063
2	C	0.283
3	O	-0.265
4	O	-0.323
5	O	-0.352
6	H	0.088
7	H	0.088
8	H	0.203
9	H	0.215

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

	x	y	z	Total
	2.063	-0.976	-0.001	2.282
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.906	-0.166	0.003
y	-0.166	-30.965	-0.001
z	0.003	-0.001	-28.521

Traceless
	x	y	z
x	0.837	-0.166	0.003
y	-0.166	-2.252	-0.001
z	0.003	-0.001	1.414

Polar
3z²-r²	2.829
x²-y²	2.059
xy	-0.166
xz	0.003
yz	-0.001

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

	x	y	z
x	6.104	-0.080	0.000
y	-0.080	5.865	0.000
z	0.000	0.000	3.902

<r²> (average value of r²) Å²

<r²>	111.337
(<r²>)^1/2	10.552

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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