CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-269.516631
Energy at 298.15K	-269.526454
HF Energy	-269.516631
Nuclear repulsion energy	193.801045

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	3762	3709	21.48
2	A	3660	3609	117.04
3	A	3023	2981	40.67
4	A	3008	2966	58.82
5	A	2978	2936	45.03
6	A	2959	2917	36.52
7	A	2926	2885	67.54
8	A	2880	2839	83.05
9	A	1491	1471	1.89
10	A	1478	1458	1.55
11	A	1435	1415	45.60
12	A	1425	1405	36.83
13	A	1415	1395	2.77
14	A	1359	1340	1.59
15	A	1347	1328	0.77
16	A	1280	1262	24.41
17	A	1256	1238	3.18
18	A	1201	1184	10.98
19	A	1176	1159	33.57
20	A	1106	1091	20.99
21	A	1053	1038	78.51
22	A	1037	1023	72.06
23	A	930	917	2.67
24	A	893	881	0.70
25	A	888	875	22.77
26	A	794	783	9.66
27	A	520	513	112.21
28	A	491	484	11.12
29	A	378	372	4.80
30	A	327	322	8.62
31	A	259	255	67.46
32	A	178	176	2.50
33	A	99	98	0.33

Unscaled Zero Point Vibrational Energy (zpe) 24505.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 24162.7 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
0.25479	0.12924	0.09462

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	-0.036	1.035	-0.353
C2	1.272	0.485	0.198
C3	-1.280	0.404	0.281
H4	-0.069	0.886	-1.439
H5	-0.047	2.117	-0.169
O6	1.350	-0.923	-0.116
O7	-1.493	-0.947	-0.115
H8	2.099	-1.299	0.360
H9	-0.625	-1.378	-0.067
H10	2.128	1.016	-0.244
H11	1.304	0.631	1.289
H12	-1.205	0.489	1.381
H13	-2.174	0.958	-0.025

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5220	1.5317	1.0965	1.0982	2.4103	2.4710	3.2424	2.4999	2.1668	2.1572	2.1615	2.1642
C2	1.5220		2.5542	2.1531	2.1309	1.4441	3.1286	1.9725	2.6715	1.1001	1.1012	2.7452	3.4854
C3	1.5317	2.5542		2.1578	2.1582	2.9722	1.4240	3.7848	1.9302	3.5017	2.7825	1.1061	1.0958
H4	1.0965	2.1531	2.1578		1.7689	2.6519	2.6721	3.5646	2.7046	2.5039	3.0639	3.0662	2.5368
H5	1.0982	2.1309	2.1582	1.7689		3.3464	3.3888	4.0691	3.5443	2.4392	2.4822	2.5294	2.4264
O6	2.4103	1.4441	2.9722	2.6519	3.3464		2.8425	0.9640	2.0273	2.0930	2.0951	3.2808	3.9958
O7	2.4710	3.1286	1.4240	2.6721	3.3888	2.8425		3.6401	0.9696	4.1203	3.5041	2.0934	2.0259
H8	3.2424	1.9725	3.7848	3.5646	4.0691	0.9640	3.6401		2.7589	2.3921	2.2844	3.8934	4.8482
H9	2.4999	2.6715	1.9302	2.7046	3.5443	2.0273	0.9696	2.7589		3.6525	3.0974	2.4329	2.8035
H10	2.1668	1.1001	3.5017	2.5039	2.4392	2.0930	4.1203	2.3921	3.6525		1.7821	3.7454	4.3078
H11	2.1572	1.1012	2.7825	3.0639	2.4822	2.0951	3.5041	2.2844	3.0974	1.7821		2.5148	3.7323
H12	2.1615	2.7452	1.1061	3.0662	2.5294	3.2808	2.0934	3.8934	2.4329	3.7454	2.5148		1.7714
H13	2.1642	3.4854	1.0958	2.5368	2.4264	3.9958	2.0259	4.8482	2.8035	4.3078	3.7323	1.7714

picture of 1,3-Propanediol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	109.717	C1	C2	H10	110.196
C1	C2	H11	109.535	C1	C3	O7	114.059
C1	C3	H12	109.052	C1	C3	H13	109.517
C2	C1	C3	114.493	C2	C1	H4	109.757
C2	C1	H5	107.206	C2	O6	H8	108.877
C3	C1	H4	109.172	C3	C1	H5	108.710
C3	O7	H9	105.647	H4	C1	H5	107.242
O6	C2	H10	109.398	O6	C2	H11	110.182
O7	C3	H12	111.148	O7	C3	H13	105.915
H10	C2	H11	107.788	H12	C3	H13	106.863

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.141
2	C	0.031
3	C	0.065
4	H	0.077
5	H	0.066
6	O	-0.337
7	O	-0.361
8	H	0.198
9	H	0.204
10	H	0.061
11	H	0.049
12	H	0.022
13	H	0.067

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

	x	y	z	Total
	2.769	1.335	1.181	3.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.071	-4.175	1.486
y	-4.175	-30.655	-1.404
z	1.486	-1.404	-31.907

Traceless
	x	y	z
x	0.210	-4.175	1.486
y	-4.175	0.834	-1.404
z	1.486	-1.404	-1.044

Polar
3z²-r²	-2.089
x²-y²	-0.416
xy	-4.175
xz	1.486
yz	-1.404

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

	x	y	z
x	7.702	-0.107	0.097
y	-0.107	7.224	0.011
z	0.097	0.011	6.315

<r²> (average value of r²) Å²

<r²>	130.418
(<r²>)^1/2	11.420

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-269.516631
Energy at 298.15K	-269.526454
HF Energy	-269.516631
Nuclear repulsion energy	193.803017

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	3762	3709	21.51
2	A	3660	3609	116.98
3	A	3023	2981	40.66
4	A	3008	2966	58.82
5	A	2978	2936	44.74
6	A	2958	2917	36.85
7	A	2926	2885	67.60
8	A	2880	2839	83.06
9	A	1491	1471	1.90
10	A	1478	1458	1.55
11	A	1435	1415	45.44
12	A	1425	1405	36.98
13	A	1415	1395	2.78
14	A	1359	1340	1.59
15	A	1347	1328	0.77
16	A	1280	1262	24.44
17	A	1256	1238	3.19
18	A	1201	1184	11.05
19	A	1176	1159	33.39
20	A	1106	1091	21.03
21	A	1053	1038	79.26
22	A	1037	1023	71.46
23	A	930	917	2.68
24	A	893	881	0.70
25	A	888	875	22.73
26	A	794	783	9.63
27	A	521	513	112.35
28	A	491	484	11.05
29	A	378	372	4.78
30	A	327	322	8.58
31	A	259	255	67.45
32	A	178	176	2.50
33	A	99	98	0.33

Rotational Constants (cm^-1) from geometry optimized at B97D3/cc-pVTZ

A	B	C
0.25479	0.12924	0.09462

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	-0.036	1.035	-0.353
C2	1.272	0.484	0.198
C3	-1.280	0.404	0.281
H4	-0.069	0.886	-1.439
H5	-0.047	2.117	-0.169
O6	1.350	-0.923	-0.116
O7	-1.493	-0.947	-0.115
H8	2.098	-1.299	0.361
H9	-0.625	-1.378	-0.067
H10	2.128	1.016	-0.244
H11	1.304	0.631	1.289
H12	-1.205	0.488	1.382
H13	-2.174	0.959	-0.025

Atom - Atom Distances (Å)

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5220	1.5317	1.0965	1.0982	2.4103	2.4710	3.2423	2.5000	2.1668	2.1572	2.1614	2.1642
C2	1.5220		2.5542	2.1532	2.1308	1.4440	3.1287	1.9725	2.6717	1.1001	1.1012	2.7450	3.4854
C3	1.5317	2.5542		2.1578	2.1582	2.9721	1.4240	3.7841	1.9302	3.5017	2.7825	1.1061	1.0958
H4	1.0965	2.1532	2.1578		1.7689	2.6522	2.6719	3.5651	2.7046	2.5039	3.0640	3.0662	2.5369
H5	1.0982	2.1308	2.1582	1.7689		3.3463	3.3888	4.0689	3.5444	2.4391	2.4819	2.5295	2.4265
O6	2.4103	1.4440	2.9721	2.6522	3.3463		2.8425	0.9640	2.0275	2.0929	2.0950	3.2803	3.9958
O7	2.4710	3.1287	1.4240	2.6719	3.3888	2.8425		3.6395	0.9696	4.1203	3.5044	2.0934	2.0259
H8	3.2423	1.9725	3.7841	3.5651	4.0689	0.9640	3.6395		2.7584	2.3928	2.2839	3.8920	4.8477
H9	2.5000	2.6717	1.9302	2.7046	3.5444	2.0275	0.9696	2.7584		3.6526	3.0979	2.4328	2.8036
H10	2.1668	1.1001	3.5017	2.5039	2.4391	2.0929	4.1203	2.3928	3.6526		1.7821	3.7452	4.3078
H11	2.1572	1.1012	2.7825	3.0640	2.4819	2.0950	3.5044	2.2839	3.0979	1.7821		2.5146	3.7321
H12	2.1614	2.7450	1.1061	3.0662	2.5295	3.2803	2.0934	3.8920	2.4328	3.7452	2.5146		1.7714
H13	2.1642	3.4854	1.0958	2.5369	2.4265	3.9958	2.0259	4.8477	2.8036	4.3078	3.7321	1.7714

picture of 1,3-Propanediol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	110.816	C1	C2	H10	110.137
C1	C2	H11	109.317	C1	C3	O7	114.825
C1	C3	H12	108.872	C1	C3	H13	109.741
C2	C1	C3	115.558	C2	C1	H4	109.261
C2	C1	H5	107.073	C2	O6	H8	109.270
C3	C1	H4	108.510	C3	C1	H5	108.966
C3	O7	H9	105.579	H4	C1	H5	107.163
O6	C2	H10	109.084	O6	C2	H11	110.090
O7	C3	H12	111.396	O7	C3	H13	105.015
H10	C2	H11	107.332	H12	C3	H13	106.627

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.141
2	C	0.031
3	C	0.065
4	H	0.077
5	H	0.066
6	O	-0.337
7	O	-0.361
8	H	0.198
9	H	0.204
10	H	0.061
11	H	0.049
12	H	0.022
13	H	0.067

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

	x	y	z	Total
	2.768	1.334	1.183	3.292
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.079	-4.174	1.488
y	-4.174	-30.653	-1.406
z	1.488	-1.406	-31.906

Traceless
	x	y	z
x	0.201	-4.174	1.488
y	-4.174	0.840	-1.406
z	1.488	-1.406	-1.040

Polar
3z²-r²	-2.080
x²-y²	-0.426
xy	-4.174
xz	1.488
yz	-1.406

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

	x	y	z
x	7.701	-0.107	0.098
y	-0.107	7.224	0.011
z	0.098	0.011	6.315

<r²> (average value of r²) Å²

<r²>	130.416
(<r²>)^1/2	11.420

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)