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 HF/6-311G**

	hartrees
Energy at 0K	-193.169799
Energy at 298.15K	-193.178967
Nuclear repulsion energy	131.182526

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4187	3804	52.62
2	A'	3225	2930	59.52
3	A'	3175	2884	27.85
4	A'	3156	2867	51.21
5	A'	3127	2841	59.97
6	A'	1654	1503	3.97
7	A'	1630	1481	5.94
8	A'	1611	1464	0.85
9	A'	1597	1451	3.38
10	A'	1539	1398	0.57
11	A'	1469	1334	10.07
12	A'	1364	1239	85.60
13	A'	1191	1082	38.66
14	A'	1170	1063	67.28
15	A'	1102	1001	3.40
16	A'	947	860	5.10
17	A'	489	444	11.31
18	A'	295	268	4.58
19	A"	3224	2929	126.96
20	A"	3196	2904	0.19
21	A"	3151	2862	55.34
22	A"	1616	1468	6.29
23	A"	1432	1301	0.00
24	A"	1378	1252	0.60
25	A"	1289	1172	3.17
26	A"	969	881	2.94
27	A"	822	746	0.17
28	A"	298	271	131.40
29	A"	248	225	5.14
30	A"	138	126	5.31

Unscaled Zero Point Vibrational Energy (zpe) 25342.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 23024.0 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 HF/6-311G**

A	B	C
0.90228	0.12778	0.11929

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

Geometric Data calculated at HF/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.446	1.228	0.000
C2	0.000	0.737	0.000
C3	0.104	-0.776	0.000
O4	1.463	-1.127	0.000
H5	-1.487	2.313	0.000
H6	-1.983	0.878	0.878
H7	-1.983	0.878	-0.878
H8	0.525	1.117	0.872
H9	0.525	1.117	-0.872
H10	-0.397	-1.181	0.880
H11	-0.397	-1.181	-0.880
H12	1.548	-2.062	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5270	2.5333	3.7423	1.0852	1.0872	1.0872	2.1583	2.1583	2.7713	2.7713	4.4485
C2	1.5270		1.5168	2.3692	2.1661	2.1735	2.1735	1.0865	1.0865	2.1475	2.1475	3.1988
C3	2.5333	1.5168		1.4037	3.4740	2.8041	2.8041	2.1262	2.1262	1.0902	1.0902	1.9339
O4	3.7423	2.3692	1.4037		4.5306	4.0823	4.0823	2.5829	2.5829	2.0578	2.0578	0.9396
H5	1.0852	2.1661	3.4740	4.5306		1.7534	1.7534	2.4976	2.4976	3.7641	3.7641	5.3242
H6	1.0872	2.1735	2.8041	4.0823	1.7534		1.7564	2.5195	3.0679	2.5999	3.1386	4.6783
H7	1.0872	2.1735	2.8041	4.0823	1.7534	1.7564		3.0679	2.5195	3.1386	2.5999	4.6783
H8	2.1583	1.0865	2.1262	2.5829	2.4976	2.5195	3.0679		1.7445	2.4757	3.0331	3.4513
H9	2.1583	1.0865	2.1262	2.5829	2.4976	3.0679	2.5195	1.7445		3.0331	2.4757	3.4513
H10	2.7713	2.1475	1.0902	2.0578	3.7641	2.5999	3.1386	2.4757	3.0331		1.7600	2.3089
H11	2.7713	2.1475	1.0902	2.0578	3.7641	3.1386	2.5999	3.0331	2.4757	1.7600		2.3089
H12	4.4485	3.1988	1.9339	0.9396	5.3242	4.6783	4.6783	3.4513	3.4513	2.3089	2.3089

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	112.668	C1	C2	H8	110.203
C1	C2	H9	110.203	C2	C1	H5	110.899
C2	C1	H6	111.374	C2	C1	H7	111.374
C2	C3	O4	108.367	C2	C3	H10	109.837
C2	C3	H11	109.837	C3	C2	H8	108.386
C3	C2	H9	108.386	C3	O4	H12	109.643
O4	C3	H10	110.577	O4	C3	H11	110.577
H5	C1	H6	107.629	H5	C1	H7	107.629
H6	C1	H7	107.758	H8	C2	H9	106.796
H10	C3	H11	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.253
2	C	-0.222
3	C	0.126
4	O	-0.479
5	H	0.097
6	H	0.085
7	H	0.085
8	H	0.097
9	H	0.097
10	H	0.061
11	H	0.061
12	H	0.244

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

	x	y	z	Total
	-1.220	-1.064	0.000	1.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.834	-0.952	0.000
y	-0.952	-21.828	0.000
z	0.000	0.000	-26.582

Traceless
	x	y	z
x	-5.629	-0.952	0.000
y	-0.952	6.380	0.000
z	0.000	0.000	-0.751

Polar
3z²-r²	-1.501
x²-y²	-8.006
xy	-0.952
xz	0.000
yz	0.000

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

	x	y	z
x	5.716	-0.451	0.000
y	-0.451	5.868	0.000
z	0.000	0.000	5.013

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-193.169959
Energy at 298.15K
HF Energy	-193.169959
Nuclear repulsion energy	133.356792

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	4190	3807	55.28	88.04	0.31	0.47
2	A	3248	2951	45.56	40.54	0.71	0.83
3	A	3216	2922	93.47	58.08	0.52	0.68
4	A	3194	2902	32.07	94.48	0.72	0.83
5	A	3169	2879	74.91	175.81	0.06	0.12
6	A	3159	2870	81.79	137.69	0.20	0.33
7	A	3151	2863	6.13	62.08	0.74	0.85
8	A	3128	2842	64.90	86.52	0.19	0.32
9	A	1651	1500	2.57	5.44	0.75	0.85
10	A	1626	1478	8.30	3.79	0.71	0.83
11	A	1611	1464	6.55	12.72	0.74	0.85
12	A	1600	1453	1.72	14.45	0.67	0.81
13	A	1589	1444	3.42	1.64	0.08	0.16
14	A	1540	1399	3.27	1.01	0.54	0.70
15	A	1498	1361	1.54	1.06	0.70	0.83
16	A	1434	1302	30.13	11.53	0.72	0.83
17	A	1385	1258	4.24	6.13	0.75	0.85
18	A	1354	1230	60.74	1.38	0.69	0.82
19	A	1262	1147	11.16	0.74	0.15	0.26
20	A	1214	1103	13.18	5.42	0.64	0.78
21	A	1154	1048	59.04	2.93	0.61	0.76
22	A	1067	969	22.60	5.94	0.75	0.86
23	A	998	907	2.74	0.74	0.73	0.84
24	A	915	831	1.74	12.73	0.14	0.25
25	A	834	758	0.85	0.77	0.38	0.56
26	A	512	465	9.56	0.23	0.53	0.69
27	A	350	318	11.76	0.38	0.36	0.53
28	A	279	254	125.45	3.01	0.73	0.84
29	A	245	222	3.23	0.05	0.46	0.63
30	A	155	141	6.30	0.10	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25363.8 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 23043.0 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 HF/6-311G**

A	B	C
0.48959	0.17094	0.14480

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.510	0.125
C2	-0.628	0.641	-0.285
C3	0.772	0.533	0.291
O4	1.380	-0.629	-0.214
H5	-2.530	-0.396	-0.316
H6	-1.667	-0.546	1.206
H7	-1.136	-1.461	-0.197
H8	-0.549	0.682	-1.368
H9	-1.056	1.588	0.038
H10	0.722	0.495	1.380
H11	1.349	1.414	0.016
H12	2.235	-0.727	0.162

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5274	2.5457	2.9462	1.0860	1.0876	1.0836	2.1545	2.1566	2.7788	3.4770	3.7858
C2	1.5274		1.5180	2.3768	2.1663	2.1698	2.1639	1.0870	1.0883	2.1486	2.1446	3.2047
C3	2.5457	1.5180		1.4048	3.4834	2.8188	2.8021	2.1264	2.1256	1.0905	1.0892	1.9351
O4	2.9462	2.3768	1.4048		3.9182	3.3621	2.6498	2.6018	3.3029	2.0583	2.0556	0.9394
H5	1.0860	2.1663	3.4834	3.9182		1.7558	1.7584	2.4885	2.4974	3.7745	4.2938	4.8005
H6	1.0876	2.1698	2.8188	3.3621	1.7558		1.7567	3.0626	2.5082	2.6115	3.7886	4.0430
H7	1.0836	2.1639	2.8021	2.6498	1.7584	1.7567		2.5111	3.0592	3.1247	3.8061	3.4684
H8	2.1545	1.0870	2.1264	2.6018	2.4885	3.0626	2.5111		1.7483	3.0338	2.4610	3.4753
H9	2.1566	1.0883	2.1256	3.3029	2.4974	2.5082	3.0592	1.7483		2.4811	2.4115	4.0255
H10	2.7788	2.1486	1.0905	2.0583	3.7745	2.6115	3.1247	3.0338	2.4811		1.7606	2.2949
H11	3.4770	2.1446	1.0892	2.0556	4.2938	3.7886	3.8061	2.4610	2.4115	1.7606		2.3216
H12	3.7858	3.2047	1.9351	0.9394	4.8005	4.0430	3.4684	3.4753	4.0255	2.2949	2.3216

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	113.423	C1	C2	H8	109.846
C1	C2	H9	109.936	C2	C1	H5	110.845
C2	C1	H6	111.028	C2	C1	H7	110.800
C2	C3	O4	108.755	C2	C3	H10	109.832
C2	C3	H11	109.595	C3	C2	H8	108.290
C3	C2	H9	108.155	C3	O4	H12	109.674
O4	C3	H10	110.516	O4	C3	H11	110.384
H5	C1	H6	107.751	H5	C1	H7	108.282
H6	C1	H7	108.011	H8	C2	H9	106.968
H10	C3	H11	107.748

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.242
2	C	-0.222
3	C	0.103
4	O	-0.479
5	H	0.088
6	H	0.078
7	H	0.111
8	H	0.099
9	H	0.083
10	H	0.064
11	H	0.071
12	H	0.246

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

	x	y	z	Total
	0.790	1.001	1.055	1.655
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.809	-0.115	2.033
y	-0.115	-27.260	-0.595
z	2.033	-0.595	-26.856

Traceless
	x	y	z
x	4.249	-0.115	2.033
y	-0.115	-2.427	-0.595
z	2.033	-0.595	-1.822

Polar
3z²-r²	-3.643
x²-y²	4.450
xy	-0.115
xz	2.033
yz	-0.595

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

	x	y	z
x	6.019	0.049	0.112
y	0.049	5.404	-0.006
z	0.112	-0.006	5.156

<r²> (average value of r²) Å²

<r²>	94.817
(<r²>)^1/2	9.737

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

using model chemistry: HF/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: HF/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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