CCCBDB calculation results Page

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

Conformer 1 (C1)

Jump to S1C2

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-192.001109
Energy at 298.15K	-192.007552
HF Energy	-192.001109
Nuclear repulsion energy	117.636558

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4169	3771	61.32
2	A	3359	3039	17.87
3	A	3300	2985	5.85
4	A	3277	2964	13.95
5	A	3173	2870	44.60
6	A	3132	2833	60.23
7	A	1848	1671	3.34
8	A	1640	1483	1.27
9	A	1598	1446	24.15
10	A	1541	1394	7.09
11	A	1419	1284	0.63
12	A	1384	1252	10.44
13	A	1339	1211	99.04
14	A	1253	1134	26.20
15	A	1173	1061	92.42
16	A	1131	1024	5.42
17	A	1077	975	65.81
18	A	1048	948	4.10
19	A	978	885	2.81
20	A	710	642	6.49
21	A	478	433	3.51
22	A	362	327	12.06
23	A	264	239	127.83
24	A	124	112	1.57

Unscaled Zero Point Vibrational Energy (zpe) 19887.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17990.3 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/daug-cc-pVTZ

A	B	C
0.95947	0.14532	0.13942

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.445	0.283
C2	-0.671	-0.361	0.241
C3	-1.823	0.082	-0.211
O4	1.617	-0.296	-0.322
H5	0.440	1.392	-0.227
H6	0.844	0.658	1.318
H7	-0.591	-1.362	0.628
H8	-2.705	-0.531	-0.193
H9	-1.929	1.072	-0.615
H10	2.440	0.144	-0.215

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4967	2.4888	1.4042	1.0853	1.0877	2.1860	3.4678	2.7458	1.9405
C2	1.4967		1.3145	2.3571	2.1283	2.1202	1.0762	2.0862	2.0908	3.1848
C3	2.4888	1.3145		3.4624	2.6158	3.1280	2.0756	1.0735	1.0751	4.2638
O4	1.4042	2.3571	3.4624		2.0598	2.0492	2.6291	4.3296	3.8120	0.9396
H5	1.0853	2.1283	2.6158	2.0598		1.7573	3.0630	3.6866	2.4226	2.3573
H6	1.0877	2.1202	3.1280	2.0492	1.7573		2.5726	4.0361	3.4059	2.2724
H7	2.1860	1.0762	2.0756	2.6291	3.0630	2.5726		2.4153	3.0438	3.4878
H8	3.4678	2.0862	1.0735	4.3296	3.6866	4.0361	2.4153		1.8302	5.1887
H9	2.7458	2.0908	1.0751	3.8120	2.4226	3.4059	3.0438	1.8302		4.4847
H10	1.9405	3.1848	4.2638	0.9396	2.3573	2.2724	3.4878	5.1887	4.4847

picture of 2-Propen-1-ol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.446	C1	C2	H7	115.374
C1	O4	H10	110.194	C2	C1	O4	108.649
C2	C1	H5	110.014	C2	C1	H6	109.217
C2	C3	H8	121.430	C2	C3	H9	121.752
C3	C2	H7	120.175	O4	C1	H5	111.019
O4	C1	H6	109.986	H5	C1	H6	107.937
H8	C3	H9	116.818

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.238
2	C	0.235
3	C	-2.432
4	O	-0.814
5	H	0.415
6	H	0.590
7	H	0.594
8	H	0.404
9	H	0.661
10	H	0.110

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

	x	y	z	Total
	0.386	1.418	0.841	1.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.135	2.895	1.756
y	2.895	-24.819	-1.442
z	1.756	-1.442	-27.090

Traceless
	x	y	z
x	4.819	2.895	1.756
y	2.895	-0.707	-1.442
z	1.756	-1.442	-4.113

Polar
3z²-r²	-8.226
x²-y²	3.684
xy	2.895
xz	1.756
yz	-1.442

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

	x	y	z
x	8.029	-0.317	0.573
y	-0.317	5.617	-0.172
z	0.573	-0.172	5.300

<r²> (average value of r²) Å²

<r²>	92.057
(<r²>)^1/2	9.595

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-192.001256
Energy at 298.15K	-192.007761
HF Energy	-192.001256
Nuclear repulsion energy	119.629573

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4178	3780	69.86
2	A'	3380	3058	7.88
3	A'	3300	2985	10.79
4	A'	3280	2967	16.77
5	A'	3121	2823	70.54
6	A'	1848	1671	9.24
7	A'	1633	1477	5.13
8	A'	1593	1441	22.35
9	A'	1559	1410	2.55
10	A'	1427	1290	2.20
11	A'	1340	1212	110.80
12	A'	1233	1115	14.79
13	A'	1103	997	42.04
14	A'	938	848	2.89
15	A'	646	584	15.00
16	A'	298	270	4.05
17	A"	3136	2837	51.90
18	A"	1380	1249	0.02
19	A"	1157	1047	17.58
20	A"	1108	1002	6.47
21	A"	1080	977	58.11
22	A"	621	561	10.33
23	A"	261	237	85.55
24	A"	172	156	51.20

Unscaled Zero Point Vibrational Energy (zpe) 19895.1 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 17997.1 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 HF/daug-cc-pVTZ

A	B	C
0.59458	0.19958	0.15363

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.948	0.000
C2	0.941	-0.216	0.000
C3	0.597	-1.485	0.000
O4	-1.328	0.516	0.000
H5	0.204	1.562	0.875
H6	0.204	1.562	-0.875
H7	1.983	0.057	0.000
H8	1.344	-2.256	0.000
H9	-0.431	-1.788	0.000
H10	-1.908	1.255	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4971	2.5048	1.3970	1.0886	1.0886	2.1739	3.4743	2.7697	1.9322
C2	1.4971		1.3141	2.3848	2.1148	2.1148	1.0770	2.0789	2.0864	3.2063
C3	2.5048	1.3141		2.7766	3.1944	3.1944	2.0728	1.0735	1.0721	3.7119
O4	1.3970	2.3848	2.7766		2.0520	2.0520	3.3430	3.8501	2.4723	0.9390
H5	1.0886	2.1148	3.1944	2.0520		1.7502	2.4891	4.0796	3.5205	2.3067
H6	1.0886	2.1148	3.1944	2.0520	1.7502		2.4891	4.0796	3.5205	2.3067
H7	2.1739	1.0770	2.0728	3.3430	2.4891	2.4891		2.3995	3.0383	4.0708
H8	3.4743	2.0789	1.0735	3.8501	4.0796	4.0796	2.3995		1.8356	4.7851
H9	2.7697	2.0864	1.0721	2.4723	3.5205	3.5205	3.0383	1.8356		3.3821
H10	1.9322	3.2063	3.7119	0.9390	2.3067	2.3067	4.0708	4.7851	3.3821

picture of 2-Propen-1-ol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.875	C1	C2	H7	114.251
C1	O4	H10	110.063	C2	C1	O4	110.927
C2	C1	H5	108.721	C2	C1	H6	108.721
C2	C3	H8	120.751	C2	C3	H9	121.613
C3	C2	H7	119.874	O4	C1	H5	110.676
O4	C1	H6	110.676	H5	C1	H6	107.006
H8	C3	H9	117.636

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.167
2	C	0.290
3	C	-2.068
4	O	-0.999
5	H	0.483
6	H	0.483
7	H	0.521
8	H	0.382
9	H	0.627
10	H	0.114

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

	x	y	z	Total
	0.269	1.828	0.000	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.305	-2.347	0.000
y	-2.347	-21.238	0.000
z	0.000	0.000	-27.417

Traceless
	x	y	z
x	1.023	-2.347	0.000
y	-2.347	4.123	0.000
z	0.000	0.000	-5.146

Polar
3z²-r²	-10.291
x²-y²	-2.067
xy	-2.347
xz	0.000
yz	0.000

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

	x	y	z
x	6.000	-0.038	0.000
y	-0.038	7.809	0.000
z	0.000	0.000	4.983

<r²> (average value of r²) Å²

<r²>	83.502
(<r²>)^1/2	9.138

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	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 C3H6O (2-Propen-1-ol)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

All results from a given calculation for C₃H₆O (2-Propen-1-ol)