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 CID/6-31G*

	hartrees
Energy at 0K	-193.639552
Energy at 298.15K	-193.648626
Nuclear repulsion energy	130.873702

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3933	3633	28.74
2	A'	3234	2987	33.05
3	A'	3168	2926	22.32
4	A'	3150	2910	28.45
5	A'	3105	2868	52.70
6	A'	1626	1502	3.66
7	A'	1602	1480	6.09
8	A'	1587	1466	0.93
9	A'	1554	1436	4.56
10	A'	1512	1396	1.39
11	A'	1431	1322	11.57
12	A'	1330	1229	72.10
13	A'	1169	1079	25.88
14	A'	1143	1056	64.99
15	A'	1105	1021	4.92
16	A'	939	867	5.56
17	A'	478	442	11.21
18	A'	289	267	4.96
19	A"	3228	2982	70.91
20	A"	3206	2961	1.47
21	A"	3139	2900	56.33
22	A"	1593	1471	7.08
23	A"	1391	1285	0.26
24	A"	1340	1238	0.15
25	A"	1257	1162	2.24
26	A"	950	877	3.05
27	A"	801	740	0.37
28	A"	297	274	136.51
29	A"	244	226	4.36
30	A"	136	125	5.92

Unscaled Zero Point Vibrational Energy (zpe) 24968.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 23063.3 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 CID/6-31G*

A	B	C
0.89357	0.12792	0.11932

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.442	1.228	0.000
C2	0.000	0.736	0.000
C3	0.096	-0.775	0.000
O4	1.468	-1.123	0.000
H5	-1.484	2.316	0.000
H6	-1.980	0.875	0.881
H7	-1.980	0.875	-0.881
H8	0.531	1.113	0.875
H9	0.531	1.113	-0.875
H10	-0.410	-1.181	0.883
H11	-0.410	-1.181	-0.883
H12	1.542	-2.081	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5239	2.5253	3.7410	1.0892	1.0908	1.0908	2.1617	2.1617	2.7651	2.7651	4.4552
C2	1.5239		1.5144	2.3687	2.1678	2.1720	2.1720	1.0907	1.0907	2.1500	2.1500	3.2110
C3	2.5253	1.5144		1.4158	3.4716	2.7947	2.7947	2.1259	2.1259	1.0956	1.0956	1.9481
O4	3.7410	2.3687	1.4158		4.5324	4.0817	4.0817	2.5771	2.5771	2.0763	2.0763	0.9606
H5	1.0892	2.1678	3.4716	4.5324		1.7600	1.7600	2.5051	2.5051	3.7631	3.7631	5.3373
H6	1.0908	2.1720	2.7947	4.0817	1.7600		1.7624	2.5222	3.0736	2.5871	3.1315	4.6817
H7	1.0908	2.1720	2.7947	4.0817	1.7600	1.7624		3.0736	2.5222	3.1315	2.5871	4.6817
H8	2.1617	1.0907	2.1259	2.5771	2.5051	2.5222	3.0736		1.7506	2.4787	3.0392	3.4618
H9	2.1617	1.0907	2.1259	2.5771	2.5051	3.0736	2.5222	1.7506		3.0392	2.4787	3.4618
H10	2.7651	2.1500	1.0956	2.0763	3.7631	2.5871	3.1315	2.4787	3.0392		1.7665	2.3237
H11	2.7651	2.1500	1.0956	2.0763	3.7631	3.1315	2.5871	3.0392	2.4787	1.7665		2.3237
H12	4.4552	3.2110	1.9481	0.9606	5.3373	4.6817	4.6817	3.4618	3.4618	2.3237	2.3237

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	112.432	C1	C2	H8	110.445
C1	C2	H9	110.445	C2	C1	H5	111.026
C2	C1	H6	111.259	C2	C1	H7	111.259
C2	C3	O4	107.830	C2	C3	H10	109.889
C2	C3	H11	109.889	C3	C2	H8	108.286
C3	C2	H9	108.286	C3	O4	H12	108.609
O4	C3	H10	110.891	O4	C3	H11	110.891
H5	C1	H6	107.677	H5	C1	H7	107.677
H6	C1	H7	107.770	H8	C2	H9	106.746
H10	C3	H11	107.459

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-193.639991
Energy at 298.15K
HF Energy	-193.110169
Nuclear repulsion energy	133.218095

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3936	3635	31.21
2	A	3256	3008	23.78
3	A	3225	2979	49.97
4	A	3199	2955	22.44
5	A	3159	2918	37.29
6	A	3154	2913	57.89
7	A	3143	2903	28.17
8	A	3108	2871	56.75
9	A	1623	1499	2.54
10	A	1601	1479	8.45
11	A	1588	1467	6.72
12	A	1577	1456	1.48
13	A	1546	1428	5.60
14	A	1511	1396	3.85
15	A	1463	1352	1.44
16	A	1397	1291	27.39
17	A	1340	1237	0.66
18	A	1321	1220	55.15
19	A	1232	1138	9.70
20	A	1193	1102	12.04
21	A	1138	1051	44.28
22	A	1051	970	31.99
23	A	978	903	2.81
24	A	917	847	1.77
25	A	816	754	0.55
26	A	503	464	8.91
27	A	346	319	14.71
28	A	280	259	125.68
29	A	243	224	3.74
30	A	152	140	7.62

Unscaled Zero Point Vibrational Energy (zpe) 24996.5 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 23089.2 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 CID/6-31G*

A	B	C
0.48165	0.17328	0.14594

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.516	0.128
C2	-0.631	0.644	-0.287
C3	0.766	0.544	0.290
O4	1.367	-0.635	-0.216
H5	-2.523	-0.415	-0.305
H6	-1.639	-0.553	1.213
H7	-1.106	-1.463	-0.199
H8	-0.549	0.682	-1.374
H9	-1.068	1.592	0.033
H10	0.715	0.513	1.384
H11	1.351	1.426	0.009
H12	2.238	-0.730	0.177

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5236	2.5324	2.9175	1.0898	1.0912	1.0875	2.1564	2.1600	2.7691	3.4742	3.7723
C2	1.5236		1.5152	2.3732	2.1677	2.1674	2.1611	1.0911	1.0924	2.1500	2.1508	3.2144
C3	2.5324	1.5152		1.4170	3.4773	2.7998	2.7877	2.1259	2.1282	1.0956	1.0946	1.9495
O4	2.9175	2.3732	1.4170		3.8966	3.3290	2.6071	2.5971	3.3094	2.0751	2.0738	0.9605
H5	1.0898	2.1677	3.4773	3.8966		1.7623	1.7656	2.4983	2.5022	3.7682	4.2998	4.7954
H6	1.0912	2.1674	2.7998	3.3290	1.7623		1.7629	3.0671	2.5142	2.5897	3.7816	4.0168
H7	1.0875	2.1611	2.7877	2.6071	1.7656	1.7629		2.5078	3.0644	3.1191	3.7975	3.4437
H8	2.1564	1.0911	2.1259	2.5971	2.4983	3.0671	2.5078		1.7550	3.0390	2.4648	3.4876
H9	2.1600	1.0924	2.1282	3.3094	2.5022	2.5142	3.0644	1.7550		2.4836	2.4240	4.0423
H10	2.7691	2.1500	1.0956	2.0751	3.7682	2.5897	3.1191	3.0390	2.4836		1.7684	2.3070
H11	3.4742	2.1508	1.0946	2.0738	4.2998	3.7816	3.7975	2.4648	2.4240	1.7684		2.3371
H12	3.7723	3.2144	1.9495	0.9605	4.7954	4.0168	3.4437	3.4876	4.0423	2.3070	2.3371

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	112.888	C1	C2	H8	110.025
C1	C2	H9	110.231	C2	C1	H5	111.003
C2	C1	H6	110.891	C2	C1	H7	110.609
C2	C3	O4	108.019	C2	C3	H10	109.825
C2	C3	H11	109.951	C3	C2	H8	108.208
C3	C2	H9	108.310	C3	O4	H12	108.639
O4	C3	H10	110.706	O4	C3	H11	110.656
H5	C1	H6	107.815	H5	C1	H7	108.378
H6	C1	H7	108.031	H8	C2	H9	106.978
H10	C3	H11	107.687

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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