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 CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-193.744058
Energy at 298.15K	-193.753056
HF Energy	-193.108814
Nuclear repulsion energy	130.294782

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 CCSD=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3583	14.53
2	A'	3147	2989	31.98
3	A'	3081	2926	22.74
4	A'	3066	2912	25.39
5	A'	3013	2861	52.01
6	A'	1585	1505	3.41
7	A'	1562	1483	5.51
8	A'	1548	1470	1.10
9	A'	1511	1435	4.06
10	A'	1471	1397	1.41
11	A'	1393	1323	11.22
12	A'	1300	1235	62.86
13	A'	1134	1077	7.69
14	A'	1112	1056	68.55
15	A'	1080	1026	13.30
16	A'	918	872	5.19
17	A'	468	444	10.87
18	A'	282	268	4.85
19	A"	3141	2983	66.18
20	A"	3118	2962	2.37
21	A"	3044	2891	55.68
22	A"	1553	1475	6.93
23	A"	1353	1285	0.34
24	A"	1303	1238	0.03
25	A"	1224	1162	1.76
26	A"	929	882	2.93
27	A"	784	745	0.38
28	A"	293	279	130.16
29	A"	241	229	3.76
30	A"	132	125	6.00

Unscaled Zero Point Vibrational Energy (zpe) 24278.6 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 23059.8 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 CCSD=FULL/6-31G*

A	B	C
0.88359	0.12712	0.11855

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

Geometric Data calculated at CCSD=FULL/6-31G*

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	0.093	-0.777	0.000
O4	1.475	-1.122	0.000
H5	-1.487	2.323	0.000
H6	-1.986	0.873	0.887
H7	-1.986	0.873	-0.887
H8	0.534	1.115	0.881
H9	0.534	1.115	-0.881
H10	-0.418	-1.183	0.890
H11	-0.418	-1.183	-0.890
H12	1.541	-2.090	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5266	2.5274	3.7484	1.0958	1.0975	1.0975	2.1697	2.1697	2.7678	2.7678	4.4644
C2	1.5266		1.5171	2.3729	2.1742	2.1790	2.1790	1.0976	1.0976	2.1571	2.1571	3.2199
C3	2.5274	1.5171		1.4242	3.4797	2.7981	2.7981	2.1336	2.1336	1.1033	1.1033	1.9548
O4	3.7484	2.3729	1.4242		4.5433	4.0915	4.0915	2.5819	2.5819	2.0924	2.0924	0.9704
H5	1.0958	2.1742	3.4797	4.5433		1.7717	1.7717	2.5141	2.5141	3.7720	3.7720	5.3523
H6	1.0975	2.1790	2.7981	4.0915	1.7717		1.7735	2.5314	3.0877	2.5853	3.1367	4.6908
H7	1.0975	2.1790	2.7981	4.0915	1.7717	1.7735		3.0877	2.5314	3.1367	2.5853	4.6908
H8	2.1697	1.0976	2.1336	2.5819	2.5141	2.5314	3.0877		1.7626	2.4877	3.0536	3.4734
H9	2.1697	1.0976	2.1336	2.5819	2.5141	3.0877	2.5314	1.7626		3.0536	2.4877	3.4734
H10	2.7678	2.1571	1.1033	2.0924	3.7720	2.5853	3.1367	2.4877	3.0536		1.7790	2.3351
H11	2.7678	2.1571	1.1033	2.0924	3.7720	3.1367	2.5853	3.0536	2.4877	1.7790		2.3351
H12	4.4644	3.2199	1.9548	0.9704	5.3523	4.6908	4.6908	3.4734	3.4734	2.3351	2.3351

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	112.276	C1	C2	H8	110.476
C1	C2	H9	110.476	C2	C1	H5	110.942
C2	C1	H6	111.217	C2	C1	H7	111.217
C2	C3	O4	107.520	C2	C3	H10	109.809
C2	C3	H11	109.809	C3	C2	H8	108.304
C3	C2	H9	108.304	C3	O4	H12	107.928
O4	C3	H10	111.124	O4	C3	H11	111.124
H5	C1	H6	107.754	H5	C1	H7	107.754
H6	C1	H7	107.796	H8	C2	H9	106.816
H10	C3	H11	107.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-193.744654
Energy at 298.15K
HF Energy	-193.108947
Nuclear repulsion energy	132.662290

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 CCSD=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3587	16.41
2	A	3171	3012	22.51
3	A	3139	2982	46.73
4	A	3111	2955	22.56
5	A	3072	2918	12.24
6	A	3069	2915	64.42
7	A	3050	2897	41.91
8	A	3017	2865	55.03
9	A	1581	1501	2.44
10	A	1562	1483	7.98
11	A	1547	1470	6.59
12	A	1537	1460	1.58
13	A	1502	1426	5.10
14	A	1470	1396	3.85
15	A	1424	1353	1.26
16	A	1362	1293	25.52
17	A	1301	1236	2.22
18	A	1289	1224	45.19
19	A	1199	1139	7.39
20	A	1157	1099	8.67
21	A	1111	1056	40.03
22	A	1020	969	36.58
23	A	954	906	2.74
24	A	898	853	1.59
25	A	796	756	0.59
26	A	492	467	8.58
27	A	339	322	13.76
28	A	274	260	118.52
29	A	239	227	4.04
30	A	148	140	8.05

Unscaled Zero Point Vibrational Energy (zpe) 24303.4 cm^-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 23083.3 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 CCSD=FULL/6-31G*

A	B	C
0.47554	0.17275	0.14528

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.528	-0.519	0.130
C2	-0.633	0.646	-0.289
C3	0.767	0.550	0.291
O4	1.368	-0.640	-0.218
H5	-2.529	-0.425	-0.308
H6	-1.640	-0.551	1.222
H7	-1.096	-1.470	-0.195
H8	-0.549	0.681	-1.384
H9	-1.076	1.600	0.029
H10	0.713	0.521	1.393
H11	1.355	1.437	0.007
H12	2.246	-0.729	0.186

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5272	2.5364	2.9194	1.0964	1.0979	1.0940	2.1655	2.1692	2.7751	3.4863	3.7803
C2	1.5272		1.5187	2.3801	2.1769	2.1747	2.1678	1.0980	1.0994	2.1585	2.1609	3.2261
C3	2.5364	1.5187		1.4274	3.4884	2.8054	2.7903	2.1336	2.1372	1.1031	1.1021	1.9585
O4	2.9194	2.3801	1.4274		3.9038	3.3360	2.6001	2.6034	3.3249	2.0910	2.0896	0.9705
H5	1.0964	2.1769	3.4884	3.9038		1.7734	1.7770	2.5102	2.5151	3.7815	4.3189	4.8099
H6	1.0979	2.1747	2.8054	3.3360	1.7734		1.7736	3.0816	2.5239	2.5921	3.7949	4.0257
H7	1.0940	2.1678	2.7903	2.6001	1.7770	1.7736		2.5179	3.0786	3.1241	3.8081	3.4443
H8	2.1655	1.0980	2.1336	2.6034	2.5102	3.0816	2.5179		1.7661	3.0539	2.4761	3.5016
H9	2.1692	1.0994	2.1372	3.3249	2.5151	2.5239	3.0786	1.7661		2.4953	2.4369	4.0605
H10	2.7751	2.1585	1.1031	2.0910	3.7815	2.5921	3.1241	3.0539	2.4953		1.7806	2.3172
H11	3.4863	2.1609	1.1021	2.0896	4.3189	3.7949	3.8081	2.4761	2.4369	1.7806		2.3491
H12	3.7803	3.2261	1.9585	0.9705	4.8099	4.0257	3.4443	3.5016	4.0605	2.3172	2.3491

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	112.760	C1	C2	H8	110.079
C1	C2	H9	110.294	C2	C1	H5	111.082
C2	C1	H6	110.814	C2	C1	H7	110.504
C2	C3	O4	107.735	C2	C3	H10	109.815
C2	C3	H11	110.063	C3	C2	H8	108.167
C3	C2	H9	108.371	C3	O4	H12	108.006
O4	C3	H10	110.792	O4	C3	H11	110.746
H5	C1	H6	107.846	H5	C1	H7	108.447
H6	C1	H7	108.038	H8	C2	H9	106.973
H10	C3	H11	107.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/6-31G*

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: CCSD=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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