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 B3PW91/3-21G

	hartrees
Energy at 0K	-193.215629
Energy at 298.15K	-193.224587
Nuclear repulsion energy	129.466530

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3389	0.19
2	A'	3129	3008	27.73
3	A'	3079	2959	18.34
4	A'	3050	2932	21.94
5	A'	2977	2862	51.59
6	A'	1586	1524	4.26
7	A'	1564	1503	6.94
8	A'	1552	1491	2.99
9	A'	1476	1419	4.59
10	A'	1451	1395	6.86
11	A'	1371	1317	6.30
12	A'	1280	1230	47.68
13	A'	1118	1075	5.93
14	A'	1048	1007	21.75
15	A'	1022	983	53.86
16	A'	898	863	11.56
17	A'	451	433	11.78
18	A'	270	260	6.49
19	A"	3136	3014	52.77
20	A"	3105	2985	1.92
21	A"	3005	2889	66.69
22	A"	1563	1502	11.22
23	A"	1357	1304	1.02
24	A"	1290	1240	0.00
25	A"	1190	1144	0.18
26	A"	938	902	4.03
27	A"	798	767	2.57
28	A"	290	279	140.95
29	A"	238	229	3.85
30	A"	130	125	5.91

Unscaled Zero Point Vibrational Energy (zpe) 23943.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23014.3 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 B3PW91/3-21G

A	B	C
0.86608	0.12615	0.11742

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.457	1.229	0.000
C2	0.000	0.741	0.000
C3	0.081	-0.784	0.000
O4	1.497	-1.117	0.000
H5	-1.504	2.324	0.000
H6	-1.989	0.866	0.889
H7	-1.989	0.866	-0.889
H8	0.533	1.109	0.884
H9	0.533	1.109	-0.884
H10	-0.441	-1.173	0.891
H11	-0.441	-1.173	-0.891
H12	1.578	-2.106	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5365	2.5330	3.7722	1.0958	1.0975	1.0975	2.1811	2.1811	2.7561	2.7561	4.5086
C2	1.5365		1.5266	2.3860	2.1837	2.1825	2.1825	1.0963	1.0963	2.1567	2.1567	3.2544
C3	2.5330	1.5266		1.4545	3.4884	2.7928	2.7928	2.1375	2.1375	1.1035	1.1035	1.9967
O4	3.7722	2.3860	1.4545		4.5659	4.1084	4.1084	2.5822	2.5822	2.1334	2.1334	0.9917
H5	1.0958	2.1837	3.4884	4.5659		1.7744	1.7744	2.5315	2.5315	3.7621	3.7621	5.3960
H6	1.0975	2.1825	2.7928	4.1084	1.7744		1.7772	2.5344	3.0929	2.5610	3.1183	4.7272
H7	1.0975	2.1825	2.7928	4.1084	1.7744	1.7772		3.0929	2.5344	3.1183	2.5610	4.7272
H8	2.1811	1.0963	2.1375	2.5822	2.5315	2.5344	3.0929		1.7684	2.4818	3.0511	3.4940
H9	2.1811	1.0963	2.1375	2.5822	2.5315	3.0929	2.5344	1.7684		3.0511	2.4818	3.4940
H10	2.7561	2.1567	1.1035	2.1334	3.7621	2.5610	3.1183	2.4818	3.0511		1.7811	2.3950
H11	2.7561	2.1567	1.1035	2.1334	3.7621	3.1183	2.5610	3.0511	2.4818	1.7811		2.3950
H12	4.5086	3.2544	1.9967	0.9917	5.3960	4.7272	4.7272	3.4940	3.4940	2.3950	2.3950

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	111.570	C1	C2	H8	110.763
C1	C2	H9	110.763	C2	C1	H5	110.996
C2	C1	H6	110.803	C2	C1	H7	110.803
C2	C3	O4	106.312	C2	C3	H10	109.119
C2	C3	H11	109.119	C3	C2	H8	108.041
C3	C2	H9	108.041	C3	O4	H12	107.922
O4	C3	H10	112.307	O4	C3	H11	112.307
H5	C1	H6	107.997	H5	C1	H7	107.997
H6	C1	H7	108.125	H8	C2	H9	107.510
H10	C3	H11	107.615

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.628
2	C	-0.446
3	C	-0.163
4	O	-0.566
5	H	0.217
6	H	0.207
7	H	0.207
8	H	0.228
9	H	0.228
10	H	0.185
11	H	0.185
12	H	0.346

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

	x	y	z	Total
	-1.189	-1.152	0.000	1.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.978	-1.270	0.000
y	-1.270	-21.152	0.000
z	0.000	0.000	-26.305

Traceless
	x	y	z
x	-5.250	-1.270	0.000
y	-1.270	6.489	0.000
z	0.000	0.000	-1.239

Polar
3z²-r²	-2.479
x²-y²	-7.826
xy	-1.270
xz	0.000
yz	0.000

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

	x	y	z
x	5.347	-0.576	0.000
y	-0.576	5.568	0.000
z	0.000	0.000	4.512

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-193.216691
Energy at 298.15K
HF Energy	-193.216691
Nuclear repulsion energy	132.333335

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3532	3395	0.44
2	A	3163	3040	14.27
3	A	3128	3007	45.02
4	A	3108	2987	10.35
5	A	3069	2950	30.13
6	A	3056	2937	25.31
7	A	3018	2901	63.35
8	A	2987	2871	55.89
9	A	1580	1518	3.99
10	A	1573	1512	8.18
11	A	1552	1492	10.56
12	A	1531	1471	5.73
13	A	1470	1413	6.42
14	A	1436	1380	11.35
15	A	1408	1354	0.09
16	A	1358	1306	14.06
17	A	1287	1237	4.96
18	A	1267	1218	28.36
19	A	1165	1119	4.71
20	A	1133	1089	2.38
21	A	1056	1015	29.56
22	A	983	945	58.26
23	A	956	919	7.59
24	A	876	842	3.43
25	A	792	762	2.13
26	A	483	464	8.58
27	A	333	320	14.23
28	A	272	261	126.97
29	A	244	234	3.73
30	A	164	158	8.43

Unscaled Zero Point Vibrational Energy (zpe) 23988.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 23058.0 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 B3PW91/3-21G

A	B	C
0.45256	0.17820	0.14723

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.490	-0.543	0.138
C2	-0.645	0.665	-0.295
C3	0.762	0.582	0.293
O4	1.340	-0.653	-0.226
H5	-2.465	-0.549	-0.362
H6	-1.658	-0.527	1.223
H7	-0.945	-1.456	-0.117
H8	-0.553	0.680	-1.388
H9	-1.112	1.607	0.022
H10	0.694	0.574	1.394
H11	1.348	1.466	-0.007
H12	2.212	-0.795	0.223

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5367	2.5226	2.8555	1.0958	1.0978	1.0935	2.1689	2.1860	2.7559	3.4804	3.7120
C2	1.5367		1.5280	2.3839	2.1889	2.1797	2.1494	1.0969	1.0976	2.1574	2.1675	3.2504
C3	2.5226	1.5280		1.4582	3.4823	2.8199	2.6896	2.1366	2.1535	1.1029	1.1021	2.0002
O4	2.8555	2.3839	1.4582		3.8090	3.3317	2.4241	2.5904	3.3434	2.1317	2.1299	0.9912
H5	1.0958	2.1889	3.4823	3.8090		1.7789	1.7871	2.4944	2.5745	3.7849	4.3277	4.7204
H6	1.0978	2.1797	2.8199	3.3317	1.7789		1.7793	3.0816	2.5089	2.6025	3.8105	4.0061
H7	1.0935	2.1494	2.6896	2.4241	1.7871	1.7793		2.5163	3.0703	3.0145	3.7156	3.2435
H8	2.1689	1.0969	2.1366	2.5904	2.4944	3.0816	2.5163		1.7773	3.0502	2.4776	3.5236
H9	2.1860	1.0976	2.1535	3.3434	2.5745	2.5089	3.0703	1.7773		2.4920	2.4642	4.1057
H10	2.7559	2.1574	1.1029	2.1317	3.7849	2.6025	3.0145	3.0502	2.4920		1.7846	2.3555
H11	3.4804	2.1675	1.1021	2.1299	4.3277	3.8105	3.7156	2.4776	2.4642	1.7846		2.4307
H12	3.7120	3.2504	2.0002	0.9912	4.7204	4.0061	3.2435	3.5236	4.1057	2.3555	2.4307

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	110.800	C1	C2	H8	109.760
C1	C2	H9	111.066	C2	C1	H5	111.410
C2	C1	H6	110.559	C2	C1	H7	108.439
C2	C3	O4	105.915	C2	C3	H10	109.109
C2	C3	H11	109.945	C3	C2	H8	107.846
C3	C2	H9	109.105	C3	O4	H12	107.972
O4	C3	H10	111.937	O4	C3	H11	111.836
H5	C1	H6	108.378	H5	C1	H7	109.428
H6	C1	H7	108.581	H8	C2	H9	108.170
H10	C3	H11	108.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.615
2	C	-0.449
3	C	-0.172
4	O	-0.561
5	H	0.203
6	H	0.197
7	H	0.238
8	H	0.228
9	H	0.205
10	H	0.187
11	H	0.191
12	H	0.348

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

	x	y	z	Total
	0.957	0.868	1.144	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.326	-0.370	2.177
y	-0.370	-26.560	-0.690
z	2.177	-0.690	-26.437

Traceless
	x	y	z
x	4.173	-0.370	2.177
y	-0.370	-2.179	-0.690
z	2.177	-0.690	-1.994

Polar
3z²-r²	-3.988
x²-y²	4.234
xy	-0.370
xz	2.177
yz	-0.690

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

	x	y	z
x	5.696	-0.090	0.174
y	-0.090	5.004	0.035
z	0.174	0.035	4.677

<r²> (average value of r²) Å²

<r²>	93.644
(<r²>)^1/2	9.677

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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