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/3-21G

	hartrees
Energy at 0K	-192.423380
Energy at 298.15K	-192.432428
Nuclear repulsion energy	129.264791

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3395	0.16
2	A'	3181	2964	30.31
3	A'	3142	2927	14.23
4	A'	3110	2898	22.69
5	A'	3069	2859	38.63
6	A'	1648	1535	2.96
7	A'	1620	1509	5.81
8	A'	1609	1499	2.09
9	A'	1534	1429	5.81
10	A'	1513	1410	3.91
11	A'	1427	1329	4.56
12	A'	1317	1227	57.31
13	A'	1151	1073	6.58
14	A'	1073	1000	50.35
15	A'	1039	968	12.68
16	A'	910	847	10.96
17	A'	459	428	11.52
18	A'	279	260	7.47
19	A"	3192	2973	53.92
20	A"	3161	2945	5.03
21	A"	3095	2883	55.30
22	A"	1618	1507	8.07
23	A"	1403	1307	0.82
24	A"	1341	1249	0.03
25	A"	1240	1155	1.23
26	A"	970	903	3.72
27	A"	815	759	0.91
28	A"	295	275	145.53
29	A"	244	227	6.59
30	A"	134	125	5.78

Unscaled Zero Point Vibrational Energy (zpe) 24616.8 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 22933.0 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 CID/3-21G

A	B	C
0.86758	0.12515	0.11653

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

Geometric Data calculated at CID/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.463	1.239	0.000
C2	0.000	0.742	0.000
C3	0.079	-0.788	0.000
O4	1.499	-1.124	0.000
H5	-1.502	2.331	0.000
H6	-1.992	0.879	0.886
H7	-1.992	0.879	-0.886
H8	0.531	1.107	0.881
H9	0.531	1.107	-0.881
H10	-0.431	-1.183	0.887
H11	-0.431	-1.183	-0.887
H12	1.596	-2.102	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5450	2.5474	3.7889	1.0921	1.0936	1.0936	2.1838	2.1838	2.7781	2.7781	4.5292
C2	1.5450		1.5322	2.3932	2.1866	2.1848	2.1848	1.0919	1.0919	2.1627	2.1627	3.2604
C3	2.5474	1.5322		1.4586	3.4971	2.8028	2.8028	2.1389	2.1389	1.0970	1.0970	2.0058
O4	3.7889	2.3932	1.4586		4.5761	4.1211	4.1211	2.5870	2.5870	2.1250	2.1250	0.9824
H5	1.0921	2.1866	3.4971	4.5761		1.7703	1.7703	2.5312	2.5312	3.7788	3.7788	5.4075
H6	1.0936	2.1848	2.8028	4.1211	1.7703		1.7726	2.5336	3.0893	2.5859	3.1356	4.7475
H7	1.0936	2.1848	2.8028	4.1211	1.7703	1.7726		3.0893	2.5336	3.1356	2.5859	4.7475
H8	2.1838	1.0919	2.1389	2.5870	2.5312	2.5336	3.0893		1.7626	2.4842	3.0494	3.4940
H9	2.1838	1.0919	2.1389	2.5870	2.5312	3.0893	2.5336	1.7626		3.0494	2.4842	3.4940
H10	2.7781	2.1627	1.0970	2.1250	3.7788	2.5859	3.1356	2.4842	3.0494		1.7745	2.3955
H11	2.7781	2.1627	1.0970	2.1250	3.7788	3.1356	2.5859	3.0494	2.4842	1.7745		2.3955
H12	4.5292	3.2604	2.0058	0.9824	5.4075	4.7475	4.7475	3.4940	3.4940	2.3955	2.3955

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	111.750	C1	C2	H8	110.644
C1	C2	H9	110.644	C2	C1	H5	110.857
C2	C1	H6	110.625	C2	C1	H7	110.625
C2	C3	O4	106.271	C2	C3	H10	109.575
C2	C3	H11	109.575	C3	C2	H8	108.013
C3	C2	H9	108.013	C3	O4	H12	108.945
O4	C3	H10	111.722	O4	C3	H11	111.722
H5	C1	H6	108.179	H5	C1	H7	108.179
H6	C1	H7	108.279	H8	C2	H9	107.625
H10	C3	H11	107.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-192.424589
Energy at 298.15K
HF Energy	-192.042700
Nuclear repulsion energy	132.113818

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3399	0.63
2	A	3220	3000	15.56
3	A	3180	2963	49.02
4	A	3164	2948	11.71
5	A	3130	2916	30.01
6	A	3115	2902	31.36
7	A	3103	2891	45.90
8	A	3074	2863	43.80
9	A	1643	1531	2.70
10	A	1629	1517	6.63
11	A	1611	1501	7.35
12	A	1594	1485	3.04
13	A	1528	1423	7.64
14	A	1500	1397	5.17
15	A	1465	1364	0.27
16	A	1402	1306	12.92
17	A	1335	1244	8.04
18	A	1310	1220	33.94
19	A	1212	1129	6.92
20	A	1169	1089	3.96
21	A	1075	1002	39.23
22	A	1017	948	35.92
23	A	983	916	5.13
24	A	879	819	2.93
25	A	816	760	1.10
26	A	496	462	8.89
27	A	341	318	17.10
28	A	282	262	136.45
29	A	253	236	3.37
30	A	162	151	7.41

Unscaled Zero Point Vibrational Energy (zpe) 24667.2 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 22979.9 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/3-21G

A	B	C
0.45171	0.17683	0.14606

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

Geometric Data calculated at CID/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.499	-0.544	0.138
C2	-0.646	0.668	-0.296
C3	0.767	0.584	0.294
O4	1.344	-0.656	-0.222
H5	-2.481	-0.526	-0.341
H6	-1.643	-0.541	1.222
H7	-0.976	-1.458	-0.142
H8	-0.556	0.685	-1.384
H9	-1.113	1.605	0.024
H10	0.707	0.572	1.389
H11	1.358	1.456	-0.009
H12	2.222	-0.798	0.196

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5446	2.5364	2.8684	1.0924	1.0940	1.0891	2.1720	2.1862	2.7718	3.4909	3.7299
C2	1.5446		1.5336	2.3918	2.1899	2.1815	2.1569	1.0924	1.0937	2.1633	2.1725	3.2584
C3	2.5364	1.5336		1.4617	3.4908	2.8170	2.7198	2.1393	2.1558	1.0968	1.0960	2.0091
O4	2.8684	2.3918	1.4617		3.8294	3.3202	2.4564	2.6001	3.3475	2.1235	2.1221	0.9822
H5	1.0924	2.1899	3.4908	3.8294		1.7735	1.7810	2.5025	2.5585	3.7903	4.3334	4.7410
H6	1.0940	2.1815	2.8170	3.3202	1.7735		1.7739	3.0786	2.5136	2.6062	3.8093	4.0069
H7	1.0891	2.1569	2.7198	2.4564	1.7810	1.7739		2.5124	3.0697	3.0496	3.7356	3.2825
H8	2.1720	1.0924	2.1393	2.6001	2.5025	3.0786	2.5124		1.7714	3.0496	2.4795	3.5232
H9	2.1862	1.0937	2.1558	3.3475	2.5585	2.5136	3.0697	1.7714		2.4983	2.4757	4.1134
H10	2.7718	2.1633	1.0968	2.1235	3.7903	2.6062	3.0496	3.0496	2.4983		1.7774	2.3652
H11	3.4909	2.1725	1.0960	2.1221	4.3334	3.8093	3.7356	2.4795	2.4757	1.7774		2.4224
H12	3.7299	3.2584	2.0091	0.9822	4.7410	4.0069	3.2825	3.5232	4.1134	2.3652	2.4224

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	110.976	C1	C2	H8	109.717
C1	C2	H9	110.759	C2	C1	H5	111.136
C2	C1	H6	110.372	C2	C1	H7	108.733
C2	C3	O4	105.952	C2	C3	H10	109.540
C2	C3	H11	110.306	C3	C2	H8	107.929
C3	C2	H9	109.126	C3	O4	H12	109.004
O4	C3	H10	111.395	O4	C3	H11	111.332
H5	C1	H6	108.416	H5	C1	H7	109.454
H6	C1	H7	108.690	H8	C2	H9	108.249
H10	C3	H11	108.306

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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