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 CCSD(T)/6-311G**

	hartrees
Energy at 0K	-193.899549
Energy at 298.15K	-193.908430
Nuclear repulsion energy	130.124985

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 CCSD(T)/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3890	3753
2	A'	3113	3004
3	A'	3049	2941
4	A'	3031	2924
5	A'	2981	2876
6	A'	1543	1489
7	A'	1522	1468
8	A'	1506	1452
9	A'	1485	1433
10	A'	1429	1379
11	A'	1364	1315
12	A'	1287	1241
13	A'	1116	1076
14	A'	1093	1054
15	A'	1058	1021
16	A'	899	867
17	A'	459	443
18	A'	271	262
19	A"	3109	2999
20	A"	3085	2976
21	A"	3014	2908
22	A"	1511	1457
23	A"	1328	1282
24	A"	1282	1237
25	A"	1202	1160
26	A"	909	877
27	A"	776	749
28	A"	243	235
29	A"	229	220
30	A"	121	117

Unscaled Zero Point Vibrational Energy (zpe) 23951.5 cm^-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 23106.0 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 CCSD(T)/6-311G**

A	B	C
0.88025	0.12656	0.11805

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

Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	1.226	0.000
C2	0.000	0.743	0.000
C3	0.101	-0.777	0.000
O4	1.483	-1.126	0.000
H5	-1.508	2.321	0.000
H6	-1.991	0.862	0.888
H7	-1.991	0.862	-0.888
H8	0.529	1.124	0.885
H9	0.529	1.124	-0.885
H10	-0.411	-1.178	0.892
H11	-0.411	-1.178	-0.892
H12	1.525	-2.084	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5341	2.5370	3.7638	1.0968	1.0986	1.0986	2.1757	2.1757	2.7688	2.7688	4.4546
C2	1.5341		1.5239	2.3857	2.1827	2.1833	2.1833	1.0985	1.0985	2.1578	2.1578	3.2126
C3	2.5370	1.5239		1.4250	3.4914	2.8023	2.8023	2.1398	2.1398	1.1040	1.1040	1.9330
O4	3.7638	2.3857	1.4250		4.5636	4.0997	4.0997	2.5984	2.5984	2.0940	2.0940	0.9594
H5	1.0968	2.1827	3.4914	4.5636		1.7749	1.7749	2.5232	2.5232	3.7741	3.7741	5.3487
H6	1.0986	2.1833	2.8023	4.0997	1.7749		1.7765	2.5334	3.0920	2.5805	3.1352	4.6726
H7	1.0986	2.1833	2.8023	4.0997	1.7749	1.7765		3.0920	2.5334	3.1352	2.5805	4.6726
H8	2.1757	1.0985	2.1398	2.5984	2.5232	2.5334	3.0920		1.7690	2.4860	3.0557	3.4734
H9	2.1757	1.0985	2.1398	2.5984	2.5232	3.0920	2.5334	1.7690		3.0557	2.4860	3.4734
H10	2.7688	2.1578	1.1040	2.0940	3.7741	2.5805	3.1352	2.4860	3.0557		1.7847	2.3164
H11	2.7688	2.1578	1.1040	2.0940	3.7741	3.1352	2.5805	3.0557	2.4860	1.7847		2.3164
H12	4.4546	3.2126	1.9330	0.9594	5.3487	4.6726	4.6726	3.4734	3.4734	2.3164	2.3164

picture of 1-Propanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.123	C1	C2	H8	110.379
C1	C2	H9	110.379	C2	C1	H5	111.039
C2	C1	H6	110.979	C2	C1	H7	110.979
C2	C3	O4	107.952	C2	C3	H10	109.354
C2	C3	H11	109.354	C3	C2	H8	108.272
C3	C2	H9	108.272	C3	O4	H12	106.687
O4	C3	H10	111.149	O4	C3	H11	111.149
H5	C1	H6	107.896	H5	C1	H7	107.896
H6	C1	H7	107.911	H8	C2	H9	107.257
H10	C3	H11	107.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD(T)/6-311G**

	hartrees
Energy at 0K	-193.900234
Energy at 298.15K
HF Energy	-193.168143
Nuclear repulsion energy	132.530002

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 CCSD(T)/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3892	3754
2	A	3134	3023
3	A	3106	2996
4	A	3081	2972
5	A	3042	2934
6	A	3035	2927
7	A	3020	2914
8	A	2984	2879
9	A	1539	1484
10	A	1521	1468
11	A	1506	1453
12	A	1489	1437
13	A	1478	1426
14	A	1429	1379
15	A	1389	1340
16	A	1339	1291
17	A	1288	1242
18	A	1272	1227
19	A	1177	1136
20	A	1139	1099
21	A	1091	1052
22	A	1000	965
23	A	934	901
24	A	882	850
25	A	780	753
26	A	481	464
27	A	330	318
28	A	238	230
29	A	225	217
30	A	141	136

Unscaled Zero Point Vibrational Energy (zpe) 23979.1 cm^-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 23132.6 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 CCSD(T)/6-311G**

A	B	C
0.47391	0.17220	0.14492

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

Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.532	-0.520	0.130
C2	-0.634	0.650	-0.292
C3	0.771	0.546	0.294
O4	1.370	-0.642	-0.220
H5	-2.532	-0.430	-0.312
H6	-1.643	-0.545	1.223
H7	-1.091	-1.471	-0.189
H8	-0.547	0.686	-1.387
H9	-1.074	1.604	0.034
H10	0.705	0.510	1.396
H11	1.358	1.437	0.014
H12	2.234	-0.716	0.189

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5340	2.5423	2.9250	1.0973	1.0991	1.0952	2.1731	2.1748	2.7690	3.4914	3.7714
C2	1.5340		1.5251	2.3851	2.1842	2.1772	2.1723	1.0991	1.1000	2.1588	2.1628	3.2130
C3	2.5423	1.5251		1.4265	3.4967	2.8069	2.7870	2.1405	2.1425	1.1042	1.1027	1.9357
O4	2.9250	2.3851	1.4265		3.9085	3.3423	2.5971	2.6076	3.3291	2.0926	2.0915	0.9593
H5	1.0973	2.1842	3.4967	3.9085		1.7774	1.7815	2.5177	2.5263	3.7790	4.3267	4.8010
H6	1.0991	2.1772	2.8069	3.3423	1.7774		1.7766	3.0863	2.5205	2.5802	3.7937	4.0167
H7	1.0952	2.1723	2.7870	2.5971	1.7815	1.7766		2.5262	3.0830	3.1083	3.8067	3.4309
H8	2.1731	1.0991	2.1405	2.6076	2.5177	3.0863	2.5262		1.7719	3.0566	2.4810	3.4909
H9	2.1748	1.1000	2.1425	3.3291	2.5263	2.5205	3.0830	1.7719		2.4938	2.4380	4.0440
H10	2.7690	2.1588	1.1042	2.0926	3.7790	2.5802	3.1083	3.0566	2.4938		1.7870	2.3014
H11	3.4914	2.1628	1.1027	2.0915	4.3267	3.7937	3.8067	2.4810	2.4380	1.7870		2.3308
H12	3.7714	3.2130	1.9357	0.9593	4.8010	4.0167	3.4309	3.4909	4.0440	2.3014	2.3308

picture of 1-Propanol state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.418	C1	C2	H8	110.143
C1	C2	H9	110.221	C2	C1	H5	111.133
C2	C1	H6	110.465	C2	C1	H7	110.306
C2	C3	O4	107.771	C2	C3	H10	109.337
C2	C3	H11	109.741	C3	C2	H8	108.214
C3	C2	H9	108.318	C3	O4	H12	106.816
O4	C3	H10	110.917	O4	C3	H11	110.921
H5	C1	H6	108.042	H5	C1	H7	108.690
H6	C1	H7	108.115	H8	C2	H9	107.366
H10	C3	H11	108.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇OH (1-Propanol)

using model chemistry: CCSD(T)/6-311G**

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
	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 C3H7OH (1-Propanol)

using model chemistry: CCSD(T)/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)