CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-193.067749
Energy at 298.15K	-193.076859
Nuclear repulsion energy	130.067895

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4066	3661	25.28
2	A'	3276	2950	77.10
3	A'	3230	2908	27.89
4	A'	3199	2881	108.30
5	A'	3187	2870	30.23
6	A'	1674	1507	4.95
7	A'	1658	1493	7.90
8	A'	1648	1484	2.12
9	A'	1587	1429	8.82
10	A'	1569	1412	4.41
11	A'	1489	1341	4.64
12	A'	1339	1205	58.60
13	A'	1184	1066	30.95
14	A'	1154	1039	63.61
15	A'	1103	993	56.48
16	A'	957	862	5.39
17	A'	481	433	15.05
18	A'	293	264	7.67
19	A"	3292	2964	141.61
20	A"	3256	2932	13.59
21	A"	3236	2914	51.39
22	A"	1650	1485	10.35
23	A"	1442	1298	0.35
24	A"	1385	1247	0.59
25	A"	1293	1164	2.76
26	A"	989	890	2.48
27	A"	844	760	1.47
28	A"	287	258	207.25
29	A"	242	218	8.41
30	A"	131	118	9.98

Unscaled Zero Point Vibrational Energy (zpe) 25569.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 23022.7 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/SDD

A	B	C
0.89212	0.12550	0.11712

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.452	1.244	0.000
C2	0.000	0.741	0.000
C3	0.082	-0.779	0.000
O4	1.477	-1.142	0.000
H5	-1.484	2.328	0.000
H6	-1.990	0.899	0.878
H7	-1.990	0.899	-0.878
H8	0.527	1.114	0.871
H9	0.527	1.114	-0.871
H10	-0.409	-1.185	0.880
H11	-0.409	-1.185	-0.880
H12	1.635	-2.082	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5368	2.5394	3.7784	1.0843	1.0859	1.0859	2.1657	2.1657	2.7870	2.7870	4.5378
C2	1.5368		1.5230	2.3938	2.1729	2.1807	2.1807	1.0837	1.0837	2.1575	2.1575	3.2624
C3	2.5394	1.5230		1.4416	3.4799	2.8070	2.8070	2.1313	2.1313	1.0866	1.0866	2.0268
O4	3.7784	2.3938	1.4416		4.5624	4.1179	4.1179	2.5989	2.5989	2.0816	2.0816	0.9525
H5	1.0843	2.1729	3.4799	4.5624		1.7520	1.7520	2.5051	2.5051	3.7786	3.7786	5.4016
H6	1.0859	2.1807	2.8070	4.1179	1.7520		1.7556	2.5259	3.0720	2.6161	3.1521	4.7742
H7	1.0859	2.1807	2.8070	4.1179	1.7520	1.7556		3.0720	2.5259	3.1521	2.6161	4.7742
H8	2.1657	1.0837	2.1313	2.5989	2.5051	2.5259	3.0720		1.7410	2.4828	3.0381	3.4931
H9	2.1657	1.0837	2.1313	2.5989	2.5051	3.0720	2.5259	1.7410		3.0381	2.4828	3.4931
H10	2.7870	2.1575	1.0866	2.0816	3.7786	2.6161	3.1521	2.4828	3.0381		1.7609	2.3988
H11	2.7870	2.1575	1.0866	2.0816	3.7786	3.1521	2.6161	3.0381	2.4828	1.7609		2.3988
H12	4.5378	3.2624	2.0268	0.9525	5.4016	4.7742	4.7742	3.4931	3.4931	2.3988	2.3988

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	112.180	C1	C2	H8	110.279
C1	C2	H9	110.279	C2	C1	H5	110.807
C2	C1	H6	111.340	C2	C1	H7	111.340
C2	C3	O4	107.665	C2	C3	H10	110.419
C2	C3	H11	110.419	C3	C2	H8	108.520
C3	C2	H9	108.520	C3	O4	H12	114.118
O4	C3	H10	110.048	O4	C3	H11	110.048
H5	C1	H6	107.658	H5	C1	H7	107.658
H6	C1	H7	107.869	H8	C2	H9	106.896
H10	C3	H11	108.246

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.572
2	C	-0.269
3	C	-0.087
4	O	-0.648
5	H	0.190
6	H	0.168
7	H	0.168
8	H	0.180
9	H	0.180
10	H	0.149
11	H	0.149
12	H	0.389

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

	x	y	z	Total
	-1.681	-1.249	0.000	2.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.712	-1.065	0.000
y	-1.065	-21.115	0.000
z	0.000	0.000	-26.647

Traceless
	x	y	z
x	-6.831	-1.065	0.000
y	-1.065	7.564	0.000
z	0.000	0.000	-0.734

Polar
3z²-r²	-1.467
x²-y²	-9.597
xy	-1.065
xz	0.000
yz	0.000

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

	x	y	z
x	5.217	-0.515	0.000
y	-0.515	5.347	0.000
z	0.000	0.000	4.435

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-193.067475
Energy at 298.15K
HF Energy	-193.067475
Nuclear repulsion energy	132.317432

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/SDD

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	4067	3662	26.41	121.94	0.31	0.48
2	A	3307	2978	53.44	32.58	0.66	0.80
3	A	3273	2947	129.50	39.79	0.47	0.64
4	A	3255	2931	28.12	74.43	0.73	0.85
5	A	3243	2920	81.33	88.95	0.59	0.74
6	A	3214	2894	61.81	276.61	0.05	0.10
7	A	3195	2877	64.05	32.36	0.71	0.83
8	A	3190	2873	53.20	76.64	0.09	0.16
9	A	1671	1505	2.89	6.72	0.74	0.85
10	A	1658	1493	10.91	8.27	0.75	0.86
11	A	1643	1479	9.63	16.47	0.75	0.86
12	A	1636	1473	2.86	15.38	0.74	0.85
13	A	1580	1423	8.52	2.40	0.11	0.20
14	A	1561	1406	4.61	0.36	0.41	0.58
15	A	1529	1377	0.91	1.37	0.66	0.80
16	A	1435	1292	11.29	21.55	0.69	0.82
17	A	1385	1247	1.76	9.48	0.70	0.83
18	A	1333	1200	51.82	7.03	0.68	0.81
19	A	1264	1138	13.65	2.60	0.44	0.61
20	A	1210	1089	1.05	6.28	0.65	0.79
21	A	1159	1044	74.00	7.15	0.49	0.66
22	A	1061	955	59.43	7.80	0.69	0.82
23	A	1015	914	8.12	3.37	0.74	0.85
24	A	924	832	1.40	18.59	0.13	0.24
25	A	851	766	1.32	2.55	0.27	0.43
26	A	508	457	12.27	0.34	0.68	0.81
27	A	346	312	12.64	0.55	0.45	0.62
28	A	273	245	201.54	6.08	0.74	0.85
29	A	236	213	8.97	0.15	0.71	0.83
30	A	145	131	10.39	0.14	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25582.5 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 23034.5 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/SDD

A	B	C
0.47684	0.16928	0.14297

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.544	-0.524	0.130
C2	-0.639	0.640	-0.299
C3	0.759	0.561	0.302
O4	1.396	-0.630	-0.209
H5	-2.525	-0.437	-0.326
H6	-1.679	-0.535	1.208
H7	-1.111	-1.470	-0.165
H8	-0.546	0.654	-1.379
H9	-1.085	1.586	-0.001
H10	0.706	0.515	1.387
H11	1.340	1.435	0.023
H12	2.277	-0.773	0.123

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5356	2.5518	2.9610	1.0851	1.0865	1.0817	2.1593	2.1628	2.7782	3.4877	3.8287
C2	1.5356		1.5241	2.4003	2.1720	2.1763	2.1664	1.0842	1.0867	2.1596	2.1566	3.2672
C3	2.5518	1.5241		1.4441	3.4894	2.8232	2.8002	2.1305	2.1313	1.0866	1.0857	2.0279
O4	2.9610	2.4003	1.4441		3.9267	3.3873	2.6438	2.6053	3.3324	2.0821	2.0789	0.9524
H5	1.0851	2.1720	3.4894	3.9267		1.7545	1.7580	2.4933	2.5043	3.7782	4.3083	4.8338
H6	1.0865	2.1763	2.8232	3.3873	1.7545		1.7559	3.0650	2.5131	2.6122	3.7950	4.1089
H7	1.0817	2.1664	2.8002	2.6438	1.7580	1.7559		2.5110	3.0600	3.1063	3.8052	3.4706
H8	2.1593	1.0842	2.1305	2.6053	2.4933	3.0650	2.5110		1.7479	3.0387	2.4760	3.5013
H9	2.1628	1.0867	2.1313	3.3324	2.5043	2.5131	3.0600	1.7479		2.5054	2.4293	4.1079
H10	2.7782	2.1596	1.0866	2.0821	3.7782	2.6122	3.1063	3.0387	2.5054		1.7627	2.3923
H11	3.4877	2.1566	1.0857	2.0789	4.3083	3.7950	3.8052	2.4760	2.4293	1.7627		2.4002
H12	3.8287	3.2672	2.0279	0.9524	4.8338	4.1089	3.4706	3.5013	4.1079	2.3923	2.4002

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	113.021	C1	C2	H8	109.816
C1	C2	H9	109.947	C2	C1	H5	110.779
C2	C1	H6	111.031	C2	C1	H7	110.525
C2	C3	O4	107.903	C2	C3	H10	110.507
C2	C3	H11	110.320	C3	C2	H8	108.351
C3	C2	H9	108.274	C3	O4	H12	114.032
O4	C3	H10	109.915	O4	C3	H11	109.718
H5	C1	H6	107.790	H5	C1	H7	108.451
H6	C1	H7	108.160	H8	C2	H9	107.248
H10	C3	H11	108.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.561
2	C	-0.261
3	C	-0.100
4	O	-0.651
5	H	0.174
6	H	0.157
7	H	0.214
8	H	0.180
9	H	0.148
10	H	0.148
11	H	0.162
12	H	0.392

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

	x	y	z	Total
	0.861	1.374	1.316	2.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.311	0.102	2.360
y	0.102	-27.378	-0.753
z	2.360	-0.753	-26.998

Traceless
	x	y	z
x	4.877	0.102	2.360
y	0.102	-2.723	-0.753
z	2.360	-0.753	-2.154

Polar
3z²-r²	-4.307
x²-y²	5.067
xy	0.102
xz	2.360
yz	-0.753

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

	x	y	z
x	5.488	-0.107	0.099
y	-0.107	4.908	0.063
z	0.099	0.063	4.569

<r²> (average value of r²) Å²

<r²>	95.781
(<r²>)^1/2	9.787

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

using model chemistry: HF/SDD

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/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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