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/CEP-121G

	hartrees
Energy at 0K	-36.735836
Energy at 298.15K	-36.744944
Nuclear repulsion energy	76.548637

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4041	3688	17.83
2	A'	3229	2946	77.53
3	A'	3178	2900	25.54
4	A'	3142	2867	112.55
5	A'	3133	2859	19.28
6	A'	1667	1522	4.58
7	A'	1648	1504	6.32
8	A'	1636	1493	1.60
9	A'	1577	1439	8.48
10	A'	1556	1420	2.61
11	A'	1474	1345	3.97
12	A'	1330	1213	63.34
13	A'	1171	1068	25.78
14	A'	1152	1051	77.75
15	A'	1100	1004	44.98
16	A'	949	866	4.53
17	A'	476	435	14.65
18	A'	290	265	7.37
19	A"	3243	2959	148.04
20	A"	3206	2925	9.84
21	A"	3186	2907	45.21
22	A"	1638	1495	7.74
23	A"	1428	1303	0.19
24	A"	1373	1253	0.36
25	A"	1286	1173	3.53
26	A"	978	892	2.83
27	A"	832	759	0.43
28	A"	285	260	200.64
29	A"	237	216	5.08
30	A"	123	112	9.84

Unscaled Zero Point Vibrational Energy (zpe) 25280.4 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 23068.4 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/CEP-121G

A	B	C
0.88755	0.12462	0.11631

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.456	1.251	0.000
C2	0.000	0.744	0.000
C3	0.082	-0.782	0.000
O4	1.481	-1.148	0.000
H5	-1.486	2.337	0.000
H6	-1.996	0.906	0.879
H7	-1.996	0.906	-0.879
H8	0.528	1.117	0.873
H9	0.528	1.117	-0.873
H10	-0.408	-1.190	0.883
H11	-0.408	-1.190	-0.883
H12	1.628	-2.089	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5412	2.5490	3.7922	1.0865	1.0882	1.0882	2.1713	2.1713	2.7991	2.7991	4.5454
C2	1.5412		1.5287	2.4033	2.1778	2.1871	2.1871	1.0860	1.0860	2.1654	2.1654	3.2676
C3	2.5490	1.5287		1.4464	3.4908	2.8182	2.8182	2.1375	2.1375	1.0893	1.0893	2.0240
O4	3.7922	2.4033	1.4464		4.5769	4.1334	4.1334	2.6082	2.6082	2.0862	2.0862	0.9522
H5	1.0865	2.1778	3.4908	4.5769		1.7552	1.7552	2.5107	2.5107	3.7921	3.7921	5.4112
H6	1.0882	2.1871	2.8182	4.1334	1.7552		1.7589	2.5330	3.0798	2.6297	3.1657	4.7828
H7	1.0882	2.1871	2.8182	4.1334	1.7552	1.7589		3.0798	2.5330	3.1657	2.6297	4.7828
H8	2.1713	1.0860	2.1375	2.6082	2.5107	2.5330	3.0798		1.7450	2.4905	3.0470	3.5003
H9	2.1713	1.0860	2.1375	2.6082	2.5107	3.0798	2.5330	1.7450		3.0470	2.4905	3.5003
H10	2.7991	2.1654	1.0893	2.0862	3.7921	2.6297	3.1657	2.4905	3.0470		1.7660	2.3943
H11	2.7991	2.1654	1.0893	2.0862	3.7921	3.1657	2.6297	3.0470	2.4905	1.7660		2.3943
H12	4.5454	3.2676	2.0240	0.9522	5.4112	4.7828	4.7828	3.5003	3.5003	2.3943	2.3943

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	112.262	C1	C2	H8	110.270
C1	C2	H9	110.270	C2	C1	H5	110.767
C2	C1	H6	111.403	C2	C1	H7	111.403
C2	C3	O4	107.734	C2	C3	H10	110.479
C2	C3	H11	110.479	C3	C2	H8	108.479
C3	C2	H9	108.479	C3	O4	H12	113.493
O4	C3	H10	109.921	O4	C3	H11	109.921
H5	C1	H6	107.631	H5	C1	H7	107.631
H6	C1	H7	107.829	H8	C2	H9	106.908
H10	C3	H11	108.308

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.469
2	C	-0.182
3	C	-0.025
4	O	-0.615
5	H	0.154
6	H	0.134
7	H	0.134
8	H	0.139
9	H	0.139
10	H	0.111
11	H	0.111
12	H	0.369

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

	x	y	z	Total
	-1.680	-1.214	0.000	2.072
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.909	-1.087	0.000
y	-1.087	-21.184	0.000
z	0.000	0.000	-26.790

Traceless
	x	y	z
x	-6.922	-1.087	0.000
y	-1.087	7.665	0.000
z	0.000	0.000	-0.743

Polar
3z²-r²	-1.486
x²-y²	-9.725
xy	-1.087
xz	0.000
yz	0.000

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

	x	y	z
x	5.682	-0.469	0.000
y	-0.469	5.785	0.000
z	0.000	0.000	4.983

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-36.735866
Energy at 298.15K
HF Energy	-36.735866
Nuclear repulsion energy	77.783025

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/CEP-121G

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	4043	3689	18.89	124.24	0.31	0.48
2	A	3259	2974	54.71	37.61	0.69	0.82
3	A	3225	2943	131.43	46.22	0.48	0.65
4	A	3205	2924	30.78	80.92	0.75	0.86
5	A	3194	2914	75.12	112.24	0.64	0.78
6	A	3160	2884	53.08	273.79	0.06	0.11
7	A	3138	2863	68.10	22.94	0.73	0.84
8	A	3136	2861	42.76	92.88	0.15	0.27
9	A	1662	1517	2.79	7.64	0.75	0.86
10	A	1647	1503	9.15	6.48	0.75	0.86
11	A	1633	1490	7.94	18.13	0.75	0.86
12	A	1624	1482	1.55	19.29	0.73	0.85
13	A	1568	1431	8.90	2.91	0.13	0.23
14	A	1550	1414	3.36	0.63	0.75	0.86
15	A	1516	1383	2.21	1.02	0.74	0.85
16	A	1426	1301	11.95	19.73	0.70	0.82
17	A	1372	1252	1.82	8.95	0.73	0.84
18	A	1325	1209	54.01	5.21	0.73	0.85
19	A	1256	1146	13.59	1.63	0.30	0.46
20	A	1198	1093	2.65	7.63	0.64	0.78
21	A	1153	1052	74.52	5.47	0.52	0.69
22	A	1055	963	55.41	8.86	0.73	0.84
23	A	1003	916	5.31	1.91	0.74	0.85
24	A	917	837	1.19	18.15	0.13	0.23
25	A	843	769	1.55	1.77	0.31	0.47
26	A	501	458	12.42	0.33	0.54	0.70
27	A	341	311	14.49	0.60	0.38	0.56
28	A	275	251	190.88	4.78	0.73	0.85
29	A	232	212	6.18	0.10	0.58	0.73
30	A	144	131	11.04	0.12	0.69	0.82

Unscaled Zero Point Vibrational Energy (zpe) 25299.6 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 23085.9 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 HF/CEP-121G

A	B	C
0.47506	0.16777	0.14184

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

Geometric Data calculated at HF/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.552	-0.523	0.131
C2	-0.641	0.641	-0.300
C3	0.763	0.561	0.303
O4	1.402	-0.633	-0.210
H5	-2.535	-0.431	-0.324
H6	-1.686	-0.536	1.211
H7	-1.125	-1.474	-0.167
H8	-0.547	0.657	-1.382
H9	-1.084	1.590	-0.002
H10	0.710	0.514	1.390
H11	1.345	1.437	0.023
H12	2.283	-0.766	0.127

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5400	2.5624	2.9760	1.0873	1.0889	1.0839	2.1661	2.1689	2.7894	3.5001	3.8425
C2	1.5400		1.5297	2.4091	2.1769	2.1821	2.1737	1.0866	1.0894	2.1673	2.1640	3.2723
C3	2.5624	1.5297		1.4487	3.5010	2.8333	2.8158	2.1367	2.1358	1.0894	1.0883	2.0257
O4	2.9760	2.4091	1.4487		3.9444	3.4013	2.6640	2.6145	3.3416	2.0871	2.0840	0.9521
H5	1.0873	2.1769	3.5010	3.9444		1.7578	1.7611	2.5011	2.5092	3.7902	4.3209	4.8507
H6	1.0889	2.1821	2.8333	3.4013	1.7578		1.7592	3.0735	2.5208	2.6225	3.8073	4.1209
H7	1.0839	2.1737	2.8158	2.6640	1.7611	1.7592		2.5200	3.0690	3.1218	3.8229	3.4929
H8	2.1661	1.0866	2.1367	2.6145	2.5011	3.0735	2.5200		1.7511	3.0475	2.4832	3.5083
H9	2.1689	1.0894	2.1358	3.3416	2.5092	2.5208	3.0690	1.7511		2.5126	2.4341	4.1112
H10	2.7894	2.1673	1.0894	2.0871	3.7902	2.6225	3.1218	3.0475	2.5126		1.7675	2.3892
H11	3.5001	2.1640	1.0883	2.0840	4.3209	3.8073	3.8229	2.4832	2.4341	1.7675		2.3967
H12	3.8425	3.2723	2.0257	0.9521	4.8507	4.1209	3.4929	3.5083	4.1112	2.3892	2.3967

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	113.180	C1	C2	H8	109.909
C1	C2	H9	109.971	C2	C1	H5	110.723
C2	C1	H6	111.045	C2	C1	H7	110.672
C2	C3	O4	107.940	C2	C3	H10	110.558
C2	C3	H11	110.364	C3	C2	H8	108.319
C3	C2	H9	108.089	C3	O4	H12	113.460
O4	C3	H10	109.824	O4	C3	H11	109.642
H5	C1	H6	107.747	H5	C1	H7	108.413
H6	C1	H7	108.129	H8	C2	H9	107.174
H10	C3	H11	108.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.466
2	C	-0.182
3	C	-0.028
4	O	-0.622
5	H	0.140
6	H	0.123
7	H	0.178
8	H	0.137
9	H	0.117
10	H	0.112
11	H	0.121
12	H	0.370

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

	x	y	z	Total
	0.837	1.367	1.301	2.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.386	0.148	2.390
y	0.148	-27.559	-0.755
z	2.390	-0.755	-27.170

Traceless
	x	y	z
x	4.979	0.148	2.390
y	0.148	-2.782	-0.755
z	2.390	-0.755	-2.198

Polar
3z²-r²	-4.395
x²-y²	5.174
xy	0.148
xz	2.390
yz	-0.755

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

	x	y	z
x	5.930	-0.065	0.087
y	-0.065	5.376	0.047
z	0.087	0.047	5.114

<r²> (average value of r²) Å²

<r²>	82.441
(<r²>)^1/2	9.080

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

using model chemistry: HF/CEP-121G

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/CEP-121G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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