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/cc-pVTZ

	hartrees
Energy at 0K	-304.246120
Energy at 298.15K	-304.251684
HF Energy	-304.246120
Nuclear repulsion energy	179.132864

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3610	46.99
2	A	3636	3585	65.60
3	A	2966	2925	22.08
4	A	2945	2904	38.07
5	A	1758	1733	261.95
6	A	1462	1442	8.86
7	A	1431	1411	19.58
8	A	1324	1306	102.33
9	A	1271	1253	23.38
10	A	1228	1211	0.35
11	A	1134	1118	111.65
12	A	1075	1060	252.89
13	A	1011	997	1.21
14	A	833	821	36.79
15	A	643	634	104.63
16	A	632	623	12.87
17	A	496	489	7.08
18	A	460	454	23.16
19	A	338	333	70.00
20	A	269	265	10.43
21	A	91	89	7.07

Unscaled Zero Point Vibrational Energy (zpe) 14331.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 14130.7 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/cc-pVTZ

A	B	C
0.35434	0.13404	0.09905

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.743	-0.746	0.004
C2	0.515	0.099	0.000
O3	1.643	-0.649	-0.003
O4	0.507	1.312	0.002
O5	-1.901	0.054	-0.005
H6	-0.714	-1.409	-0.874
H7	-0.714	-1.394	0.894
H8	-1.587	0.974	0.006
H9	2.390	-0.026	-0.003

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5157	2.3880	2.4084	1.4070	1.1006	1.1011	1.9153	3.2145
C2	1.5157		1.3537	1.2131	2.4160	2.1324	2.1304	2.2763	1.8790
O3	2.3880	1.3537		2.2665	3.6126	2.6245	2.6291	3.6144	0.9725
O4	2.4084	1.2131	2.2665		2.7170	3.1083	3.1004	2.1213	2.3099
O5	1.4070	2.4160	3.6126	2.7170		2.0745	2.0770	0.9718	4.2911
H6	1.1006	2.1324	2.6245	3.1083	2.0745		1.7677	2.6856	3.5071
H7	1.1011	2.1304	2.6291	3.1004	2.0770	1.7677		2.6753	3.5080
H8	1.9153	2.2763	3.6144	2.1213	0.9718	2.6856	2.6753		4.1003
H9	3.2145	1.8790	0.9725	2.3099	4.2911	3.5071	3.5080	4.1003

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	112.160	C1	C2	O4	123.276
C1	O5	H8	106.670	C2	C1	O5	111.899
C2	C1	H6	108.017	C2	C1	H7	107.645
C2	O3	H9	107.811	O3	C2	O4	124.563
O5	C1	H6	111.437	O5	C1	H7	110.843
H6	C1	H7	106.772

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.069
2	C	0.240
3	O	-0.232
4	O	-0.299
5	O	-0.332
6	H	0.065
7	H	0.064
8	H	0.208
9	H	0.216

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

	x	y	z	Total
	2.025	-0.893	0.022	2.213
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.423	-0.140	-0.045
y	-0.140	-30.465	0.009
z	-0.045	0.009	-28.221

Traceless
	x	y	z
x	0.920	-0.140	-0.045
y	-0.140	-2.143	0.009
z	-0.045	0.009	1.223

Polar
3z²-r²	2.446
x²-y²	2.042
xy	-0.140
xz	-0.045
yz	0.009

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

	x	y	z
x	6.292	-0.053	-0.001
y	-0.053	5.876	-0.001
z	-0.001	-0.001	3.782

<r²> (average value of r²) Å²

<r²>	111.848
(<r²>)^1/2	10.576

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-304.246121
Energy at 298.15K	-304.251679
HF Energy	-304.246121
Nuclear repulsion energy	179.121780

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3662	3611	46.88
2	A	3638	3587	65.53
3	A	2966	2924	21.89
4	A	2946	2904	38.22
5	A	1758	1733	262.06
6	A	1462	1442	8.85
7	A	1430	1410	19.26
8	A	1323	1305	101.43
9	A	1271	1253	24.05
10	A	1228	1211	0.27
11	A	1134	1118	110.51
12	A	1075	1060	254.54
13	A	1011	997	1.19
14	A	833	821	36.88
15	A	642	633	104.50
16	A	631	623	12.65
17	A	496	489	7.39
18	A	460	454	23.17
19	A	334	330	69.85
20	A	268	264	10.39
21	A	90	89	7.28

Unscaled Zero Point Vibrational Energy (zpe) 14328.4 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 14127.8 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/cc-pVTZ

A	B	C
0.35424	0.13402	0.09903

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.743	-0.746	0.000
C2	0.515	0.100	0.000
O3	1.643	-0.650	-0.000
O4	0.508	1.313	0.000
O5	-1.901	0.054	-0.000
H6	-0.714	-1.402	-0.883
H7	-0.714	-1.401	0.884
H8	-1.588	0.973	0.000
H9	2.390	-0.027	-0.000

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5156	2.3877	2.4086	1.4070	1.1009	1.1009	1.9155	3.2143
C2	1.5156		1.3539	1.2130	2.4163	2.1315	2.1315	2.2769	1.8792
O3	2.3877	1.3539		2.2668	3.6127	2.6263	2.6266	3.6151	0.9724
O4	2.4086	1.2130	2.2668		2.7178	3.1048	3.1045	2.1226	2.3102
O5	1.4070	2.4163	3.6127	2.7178		2.0756	2.0758	0.9717	4.2915
H6	1.1009	2.1315	2.6263	3.1048	2.0756		1.7676	2.6808	3.5071
H7	1.1009	2.1315	2.6266	3.1045	2.0758	1.7676		2.6803	3.5074
H8	1.9155	2.2769	3.6151	2.1226	0.9717	2.6808	2.6803		4.1014
H9	3.2143	1.8792	0.9724	2.3102	4.2915	3.5071	3.5074	4.1014

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	113.853	C1	C2	O4	122.409
C1	O5	H8	105.938	C2	C1	O5	112.169
C2	C1	H6	109.800	C2	C1	H7	107.067
C2	O3	H9	107.172	O3	C2	O4	123.033
O5	C1	H6	109.604	O5	C1	H7	111.590
H6	C1	H7	106.423

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.069
2	C	0.240
3	O	-0.232
4	O	-0.299
5	O	-0.332
6	H	0.065
7	H	0.065
8	H	0.208
9	H	0.216

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

	x	y	z	Total
	2.023	-0.892	0.001	2.211
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.422	-0.144	-0.004
y	-0.144	-30.465	0.001
z	-0.004	0.001	-28.221

Traceless
	x	y	z
x	0.921	-0.144	-0.004
y	-0.144	-2.144	0.001
z	-0.004	0.001	1.223

Polar
3z²-r²	2.446
x²-y²	2.043
xy	-0.144
xz	-0.004
yz	0.001

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

	x	y	z
x	6.292	-0.054	-0.000
y	-0.054	5.877	0.000
z	-0.000	0.000	3.782

<r²> (average value of r²) Å²

<r²>	111.864
(<r²>)^1/2	10.577

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

using model chemistry: B97D3/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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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