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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-194.099528
Energy at 298.15K	-194.108339
Nuclear repulsion energy	129.557877

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3655	13.65
2	A'	3055	3037	26.14
3	A'	2972	2954	30.54
4	A'	2965	2948	25.41
5	A'	2866	2849	72.20
6	A'	1451	1442	4.10
7	A'	1433	1424	4.71
8	A'	1418	1409	0.97
9	A'	1402	1394	1.94
10	A'	1345	1337	0.20
11	A'	1290	1282	10.43
12	A'	1220	1213	45.60
13	A'	1073	1067	19.10
14	A'	1045	1039	29.49
15	A'	1030	1024	53.63
16	A'	869	864	4.84
17	A'	447	444	9.49
18	A'	262	260	3.25
19	A"	3042	3025	51.69
20	A"	3012	2994	9.04
21	A"	2893	2876	70.62
22	A"	1421	1413	6.93
23	A"	1261	1254	0.14
24	A"	1207	1200	0.00
25	A"	1132	1126	0.74
26	A"	865	860	2.83
27	A"	749	744	1.55
28	A"	272	271	100.16
29	A"	231	230	2.73
30	A"	125	124	3.94

Unscaled Zero Point Vibrational Energy (zpe) 23013.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 22879.8 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 PBEPBE/cc-pVDZ

A	B	C
0.87266	0.12591	0.11745

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	1.243	0.000
C2	0.000	0.739	0.000
C3	0.096	-0.782	0.000
O4	1.479	-1.135	0.000
H5	-1.486	2.350	0.000
H6	-1.999	0.889	0.895
H7	-1.999	0.889	-0.895
H8	0.546	1.121	0.889
H9	0.546	1.121	-0.889
H10	-0.435	-1.188	0.899
H11	-0.435	-1.188	-0.899
H12	1.524	-2.110	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5305	2.5451	3.7688	1.1082	1.1105	1.1105	2.1838	2.1838	2.7815	2.7815	4.4786
C2	1.5305		1.5242	2.3871	2.1920	2.1958	2.1958	1.1113	1.1113	2.1700	2.1700	3.2308
C3	2.5451	1.5242		1.4269	3.5095	2.8263	2.8263	2.1486	2.1486	1.1199	1.1199	1.9497
O4	3.7688	2.3871	1.4269		4.5757	4.1229	4.1229	2.5984	2.5984	2.1149	2.1149	0.9759
H5	1.1082	2.1920	3.5095	4.5757		1.7885	1.7885	2.5356	2.5356	3.7988	3.7988	5.3809
H6	1.1105	2.1958	2.8263	4.1229	1.7885		1.7899	2.5558	3.1170	2.6006	3.1592	4.7131
H7	1.1105	2.1958	2.8263	4.1229	1.7885	1.7899		3.1170	2.5558	3.1592	2.6006	4.7131
H8	2.1838	1.1113	2.1486	2.5984	2.5356	2.5558	3.1170		1.7786	2.5087	3.0806	3.4911
H9	2.1838	1.1113	2.1486	2.5984	2.5356	3.1170	2.5558	1.7786		3.0806	2.5087	3.4911
H10	2.7815	2.1700	1.1199	2.1149	3.7988	2.6006	3.1592	2.5087	3.0806		1.7974	2.3444
H11	2.7815	2.1700	1.1199	2.1149	3.7988	3.1592	2.6006	3.0806	2.5087	1.7974		2.3444
H12	4.4786	3.2308	1.9497	0.9759	5.3809	4.7131	4.7131	3.4911	3.4911	2.3444	2.3444

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	112.850	C1	C2	H8	110.511
C1	C2	H9	110.511	C2	C1	H5	111.342
C2	C1	H6	111.504	C2	C1	H7	111.504
C2	C3	O4	107.927	C2	C3	H10	109.354
C2	C3	H11	109.354	C3	C2	H8	108.202
C3	C2	H9	108.202	C3	O4	H12	106.973
O4	C3	H10	111.721	O4	C3	H11	111.721
H5	C1	H6	107.436	H5	C1	H7	107.436
H6	C1	H7	107.393	H8	C2	H9	106.313
H10	C3	H11	106.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.072
2	C	-0.073
3	C	0.081
4	O	-0.242
5	H	0.033
6	H	0.032
7	H	0.032
8	H	0.029
9	H	0.029
10	H	0.008
11	H	0.008
12	H	0.136

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

	x	y	z	Total
	-0.878	-0.974	0.000	1.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.882	-1.172	0.000
y	-1.172	-22.020	0.000
z	0.000	0.000	-26.653

Traceless
	x	y	z
x	-4.545	-1.172	0.000
y	-1.172	5.747	0.000
z	0.000	0.000	-1.202

Polar
3z²-r²	-2.405
x²-y²	-6.862
xy	-1.172
xz	0.000
yz	0.000

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

	x	y	z
x	6.247	-0.589	0.000
y	-0.589	6.491	0.000
z	0.000	0.000	5.312

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-194.100136
Energy at 298.15K
HF Energy	-194.100136
Nuclear repulsion energy	131.886405

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 PBEPBE/cc-pVDZ

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	3679	3658	16.80	126.74	0.30	0.46
2	A	3070	3052	18.70	49.78	0.75	0.86
3	A	3048	3030	38.04	62.73	0.60	0.75
4	A	3009	2992	20.56	104.09	0.70	0.83
5	A	2970	2953	19.99	169.52	0.02	0.03
6	A	2968	2951	46.06	90.91	0.10	0.19
7	A	2904	2888	70.89	109.46	0.73	0.85
8	A	2874	2857	74.45	131.59	0.10	0.18
9	A	1443	1435	3.09	6.86	0.63	0.78
10	A	1434	1426	6.93	8.37	0.75	0.86
11	A	1414	1406	7.33	20.18	0.75	0.86
12	A	1399	1391	4.80	14.19	0.74	0.85
13	A	1397	1388	1.07	2.56	0.58	0.73
14	A	1343	1336	4.57	3.30	0.75	0.86
15	A	1313	1305	1.23	1.55	0.74	0.85
16	A	1276	1268	23.54	11.71	0.75	0.86
17	A	1214	1207	5.06	10.93	0.71	0.83
18	A	1206	1199	25.61	3.95	0.53	0.69
19	A	1112	1106	4.93	1.08	0.34	0.51
20	A	1091	1084	20.68	2.87	0.61	0.76
21	A	1049	1043	25.89	2.99	0.74	0.85
22	A	960	954	51.17	3.49	0.75	0.85
23	A	892	886	2.15	0.32	0.49	0.66
24	A	860	855	2.14	8.89	0.18	0.31
25	A	749	745	0.88	0.50	0.63	0.78
26	A	463	461	6.91	0.29	0.41	0.58
27	A	321	319	5.89	0.27	0.56	0.72
28	A	247	245	90.59	4.75	0.74	0.85
29	A	221	220	3.01	0.22	0.73	0.84
30	A	148	147	7.88	0.17	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23035.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 22902.3 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 PBEPBE/cc-pVDZ

A	B	C
0.47203	0.17039	0.14376

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.539	-0.516	0.131
C2	-0.635	0.645	-0.289
C3	0.773	0.546	0.292
O4	1.379	-0.640	-0.226
H5	-2.532	-0.458	-0.358
H6	-1.704	-0.520	1.229
H7	-1.073	-1.483	-0.142
H8	-0.546	0.676	-1.397
H9	-1.074	1.618	0.021
H10	0.712	0.521	1.410
H11	1.358	1.458	0.016
H12	2.236	-0.745	0.228

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5308	2.5497	2.9426	1.1084	1.1108	1.1077	2.1778	2.1867	2.7892	3.5082	3.7836
C2	1.5308		1.5258	2.3892	2.1962	2.1925	2.1774	1.1120	1.1116	2.1715	2.1738	3.2312
C3	2.5497	1.5258		1.4292	3.5150	2.8547	2.7768	2.1469	2.1524	1.1198	1.1184	1.9528
O4	2.9426	2.3892	1.4292		3.9177	3.4109	2.5936	2.6093	3.3429	2.1135	2.1123	0.9757
H5	1.1084	2.1962	3.5150	3.9177		1.7919	1.7968	2.5123	2.5648	3.8223	4.3530	4.8129
H6	1.1108	2.1925	2.8547	3.4109	1.7919		1.7905	3.1098	2.5353	2.6366	3.8422	4.0711
H7	1.1077	2.1774	2.7768	2.5936	1.7968	1.7905		2.5520	3.1048	3.0995	3.8188	3.4098
H8	2.1778	1.1120	2.1469	2.6093	2.5123	3.1098	2.5520		1.7824	3.0800	2.4969	3.5215
H9	2.1867	1.1116	2.1524	3.3429	2.5648	2.5353	3.1048	1.7824		2.5147	2.4375	4.0724
H10	2.7892	2.1715	1.1198	2.1135	3.8223	2.6366	3.0995	3.0800	2.5147		1.8000	2.3068
H11	3.5082	2.1738	1.1184	2.1123	4.3530	3.8422	3.8188	2.4969	2.4375	1.8000		2.3817
H12	3.7836	3.2312	1.9528	0.9757	4.8129	4.0711	3.4098	3.5215	4.0724	2.3068	2.3817

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	113.057	C1	C2	H8	109.976
C1	C2	H9	110.695	C2	C1	H5	111.637
C2	C1	H6	111.199	C2	C1	H7	110.192
C2	C3	O4	107.865	C2	C3	H10	109.375
C2	C3	H11	109.626	C3	C2	H8	107.932
C3	C2	H9	108.371	C3	O4	H12	107.074
O4	C3	H10	111.448	O4	C3	H11	111.440
H5	C1	H6	107.693	H5	C1	H7	108.352
H6	C1	H7	107.623	H8	C2	H9	106.563
H10	C3	H11	107.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.059
2	C	-0.074
3	C	0.080
4	O	-0.241
5	H	0.026
6	H	0.025
7	H	0.042
8	H	0.030
9	H	0.016
10	H	0.008
11	H	0.008
12	H	0.138

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

	x	y	z	Total
	0.775	0.660	0.918	1.371
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.988	-0.495	1.921
y	-0.495	-26.986	-0.570
z	1.921	-0.570	-26.774

Traceless
	x	y	z
x	3.892	-0.495	1.921
y	-0.495	-2.105	-0.570
z	1.921	-0.570	-1.787

Polar
3z²-r²	-3.574
x²-y²	3.998
xy	-0.495
xz	1.921
yz	-0.570

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

	x	y	z
x	6.639	0.078	0.184
y	0.078	5.864	-0.009
z	0.184	-0.009	5.517

<r²> (average value of r²) Å²

<r²>	95.719
(<r²>)^1/2	9.784

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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