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 CCD/3-21G*

	hartrees
Energy at 0K	-192.475549
Energy at 298.15K	-192.484517
Nuclear repulsion energy	128.579794

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3502	3349	1.80
2	A'	3106	2971	29.62
3	A'	3063	2930	15.67
4	A'	3034	2902	19.69
5	A'	2989	2859	37.10
6	A'	1613	1542	2.67
7	A'	1586	1517	5.11
8	A'	1577	1508	1.93
9	A'	1499	1434	4.36
10	A'	1478	1413	3.91
11	A'	1394	1334	4.71
12	A'	1294	1238	52.39
13	A'	1126	1077	6.37
14	A'	1040	995	32.14
15	A'	1010	966	19.55
16	A'	888	849	10.34
17	A'	448	429	10.77
18	A'	272	261	7.22
19	A"	3113	2978	54.46
20	A"	3086	2951	3.53
21	A"	3016	2884	53.22
22	A"	1584	1515	7.30
23	A"	1371	1311	0.82
24	A"	1310	1253	0.00
25	A"	1210	1157	0.93
26	A"	950	908	3.46
27	A"	798	763	0.75
28	A"	296	283	136.97
29	A"	240	230	5.71
30	A"	132	126	5.05

Unscaled Zero Point Vibrational Energy (zpe) 24011.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 22966.6 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 CCD/3-21G*

A	B	C
0.85597	0.12407	0.11548

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.469	1.245	0.000
C2	0.000	0.744	0.000
C3	0.077	-0.793	0.000
O4	1.509	-1.127	0.000
H5	-1.506	2.343	0.000
H6	-2.000	0.882	0.892
H7	-2.000	0.882	-0.892
H8	0.534	1.111	0.887
H9	0.534	1.111	-0.887
H10	-0.437	-1.189	0.893
H11	-0.437	-1.189	-0.893
H12	1.592	-2.115	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5517	2.5578	3.8064	1.0983	1.0998	1.0998	2.1943	2.1943	2.7900	2.7900	4.5450
C2	1.5517		1.5390	2.4033	2.1961	2.1943	2.1943	1.0984	1.0984	2.1734	2.1734	3.2724
C3	2.5578	1.5390		1.4700	3.5125	2.8135	2.8135	2.1498	2.1498	1.1037	1.1037	2.0107
O4	3.8064	2.4033	1.4700		4.5961	4.1404	4.1404	2.5972	2.5972	2.1417	2.1417	0.9918
H5	1.0983	2.1961	3.5125	4.5961		1.7813	1.7813	2.5423	2.5423	3.7960	3.7960	5.4284
H6	1.0998	2.1943	2.8135	4.1404	1.7813		1.7833	2.5448	3.1045	2.5945	3.1490	4.7625
H7	1.0998	2.1943	2.8135	4.1404	1.7813	1.7833		3.1045	2.5448	3.1490	2.5945	4.7625
H8	2.1943	1.0984	2.1498	2.5972	2.5423	2.5448	3.1045		1.7734	2.4967	3.0660	3.5093
H9	2.1943	1.0984	2.1498	2.5972	2.5423	3.1045	2.5448	1.7734		3.0660	2.4967	3.5093
H10	2.7900	2.1734	1.1037	2.1417	3.7960	2.5945	3.1490	2.4967	3.0660		1.7858	2.4026
H11	2.7900	2.1734	1.1037	2.1417	3.7960	3.1490	2.5945	3.0660	2.4967	1.7858		2.4026
H12	4.5450	3.2724	2.0107	0.9918	5.4284	4.7625	4.7625	3.5093	3.5093	2.4026	2.4026

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	111.707	C1	C2	H8	110.625
C1	C2	H9	110.625	C2	C1	H5	110.780
C2	C1	H6	110.549	C2	C1	H7	110.549
C2	C3	O4	105.995	C2	C3	H10	109.555
C2	C3	H11	109.555	C3	C2	H8	108.040
C3	C2	H9	108.040	C3	O4	H12	107.944
O4	C3	H10	111.855	O4	C3	H11	111.855
H5	C1	H6	108.270	H5	C1	H7	108.270
H6	C1	H7	108.337	H8	C2	H9	107.659
H10	C3	H11	107.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-192.476820
Energy at 298.15K
HF Energy	-192.041057
Nuclear repulsion energy	131.446873

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3356	1.16
2	A	3144	3007	15.86
3	A	3104	2969	47.81
4	A	3088	2954	11.11
5	A	3052	2919	29.57
6	A	3039	2907	24.75
7	A	3023	2891	48.57
8	A	2994	2863	41.49
9	A	1607	1537	2.60
10	A	1596	1526	5.83
11	A	1577	1509	6.88
12	A	1561	1493	2.82
13	A	1493	1428	6.81
14	A	1464	1400	4.93
15	A	1430	1368	0.28
16	A	1372	1312	13.07
17	A	1305	1248	13.79
18	A	1283	1227	23.74
19	A	1183	1132	5.76
20	A	1142	1093	5.04
21	A	1047	1002	28.47
22	A	988	945	33.95
23	A	959	917	6.35
24	A	858	821	2.82
25	A	797	762	1.14
26	A	485	464	8.50
27	A	335	320	17.93
28	A	278	266	125.20
29	A	248	238	3.20
30	A	160	153	7.32

Unscaled Zero Point Vibrational Energy (zpe) 24059.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23012.5 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 CCD/3-21G*

A	B	C
0.44566	0.17568	0.14494

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

Geometric Data calculated at CCD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.504	-0.547	0.140
C2	-0.649	0.672	-0.298
C3	0.770	0.589	0.295
O4	1.347	-0.662	-0.224
H5	-2.489	-0.535	-0.345
H6	-1.651	-0.538	1.230
H7	-0.971	-1.464	-0.135
H8	-0.557	0.686	-1.393
H9	-1.119	1.613	0.021
H10	0.709	0.580	1.397
H11	1.365	1.466	-0.011
H12	2.229	-0.797	0.208

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5516	2.5469	2.8760	1.0985	1.1003	1.0952	2.1829	2.1976	2.7830	3.5077	3.7417
C2	1.5516		1.5406	2.4016	2.2009	2.1915	2.1658	1.0989	1.1001	2.1737	2.1839	3.2703
C3	2.5469	1.5406		1.4725	3.5069	2.8298	2.7265	2.1498	2.1671	1.1035	1.1028	2.0141
O4	2.8760	2.4016	1.4725		3.8401	3.3345	2.4545	2.6089	3.3647	2.1398	2.1386	0.9914
H5	1.0985	2.2009	3.5069	3.8401		1.7843	1.7921	2.5141	2.5738	3.8084	4.3554	4.7578
H6	1.1003	2.1915	2.8298	3.3345	1.7843		1.7843	3.0943	2.5245	2.6164	3.8280	4.0211
H7	1.0952	2.1658	2.7265	2.4545	1.7921	1.7843		2.5247	3.0848	3.0572	3.7493	3.2870
H8	2.1829	1.0989	2.1498	2.6089	2.5141	3.0943	2.5247		1.7822	3.0655	2.4924	3.5384
H9	2.1976	1.1001	2.1671	3.3647	2.5738	2.5245	3.0848	1.7822		2.5109	2.4892	4.1300
H10	2.7830	2.1737	1.1035	2.1398	3.8084	2.6164	3.0572	3.0655	2.5109		1.7887	2.3712
H11	3.5077	2.1839	1.1028	2.1386	4.3554	3.8280	3.7493	2.4924	2.4892	1.7887		2.4318
H12	3.7417	3.2703	2.0141	0.9914	4.7578	4.0211	3.2870	3.5384	4.1300	2.3712	2.4318

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	110.901	C1	C2	H8	109.713
C1	C2	H9	110.796	C2	C1	H5	111.146
C2	C1	H6	110.297	C2	C1	H7	108.595
C2	C3	O4	105.676	C2	C3	H10	109.479
C2	C3	H11	110.314	C3	C2	H8	107.900
C3	C2	H9	109.160	C3	O4	H12	108.068
O4	C3	H10	111.536	O4	C3	H11	111.483
H5	C1	H6	108.486	H5	C1	H7	109.558
H6	C1	H7	108.723	H8	C2	H9	108.286
H10	C3	H11	108.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/3-21G*

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: CCD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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