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 B97D3/6-31G*

	hartrees
Energy at 0K	-194.226915
Energy at 298.15K	-194.235762
HF Energy	-194.226915
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3602	5.79
2	A'	3066	3006	41.92
3	A'	2995	2936	40.33
4	A'	2985	2927	28.74
5	A'	2901	2844	75.50
6	A'	1529	1499	4.72
7	A'	1510	1480	3.79
8	A'	1495	1466	0.78
9	A'	1451	1423	6.16
10	A'	1410	1382	0.68
11	A'	1339	1313	7.02
12	A'	1256	1231	54.41
13	A'	1087	1066	2.34
14	A'	1044	1024	73.52
15	A'	1023	1003	27.84
16	A'	878	861	5.80
17	A'	451	442	10.40
18	A'	272	267	3.95
19	A"	3058	2998	84.22
20	A"	3031	2971	4.84
21	A"	2926	2868	79.66
22	A"	1504	1474	6.22
23	A"	1308	1283	0.35
24	A"	1256	1231	0.01
25	A"	1174	1151	1.13
26	A"	896	878	2.98
27	A"	762	748	0.79
28	A"	280	275	118.40
29	A"	232	227	2.09
30	A"	122	120	4.96

Unscaled Zero Point Vibrational Energy (zpe) 23456.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 22996.8 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 B97D3/6-31G*

A	B	C
0.87746	0.12574	0.11727

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.453	1.236	0.000
C2	0.000	0.745	0.000
C3	0.099	-0.779	0.000
O4	1.483	-1.136	0.000
H5	-1.499	2.334	0.000
H6	-1.996	0.878	0.889
H7	-1.996	0.878	-0.889
H8	0.534	1.128	0.884
H9	0.534	1.128	-0.884
H10	-0.422	-1.183	0.892
H11	-0.422	-1.183	-0.892
H12	1.530	-2.107	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5340	2.5430	3.7745	1.0993	1.1012	1.1012	2.1776	2.1776	2.7769	2.7769	4.4804
C2	1.5340		1.5264	2.3948	2.1852	2.1893	2.1893	1.1013	1.1013	2.1657	2.1657	3.2360
C3	2.5430	1.5264		1.4299	3.4991	2.8150	2.8150	2.1461	2.1461	1.1091	1.1091	1.9526
O4	3.7745	2.3948	1.4299		4.5755	4.1174	4.1174	2.6086	2.6086	2.1042	2.1042	0.9725
H5	1.0993	2.1852	3.4991	4.5755		1.7767	1.7767	2.5240	2.5240	3.7854	3.7854	5.3759
H6	1.1012	2.1893	2.8150	4.1174	1.7767		1.7774	2.5428	3.0995	2.5939	3.1462	4.7048
H7	1.1012	2.1893	2.8150	4.1174	1.7767	1.7774		3.0995	2.5428	3.1462	2.5939	4.7048
H8	2.1776	1.1013	2.1461	2.6086	2.5240	2.5428	3.0995		1.7670	2.5013	3.0672	3.4981
H9	2.1776	1.1013	2.1461	2.6086	2.5240	3.0995	2.5428	1.7670		3.0672	2.5013	3.4981
H10	2.7769	2.1657	1.1091	2.1042	3.7854	2.5939	3.1462	2.5013	3.0672		1.7836	2.3363
H11	2.7769	2.1657	1.1091	2.1042	3.7854	3.1462	2.5939	3.0672	2.5013	1.7836		2.3363
H12	4.4804	3.2360	1.9526	0.9725	5.3759	4.7048	4.7048	3.4981	3.4981	2.3363	2.3363

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	112.386	C1	C2	H8	110.363
C1	C2	H9	110.363	C2	C1	H5	111.081
C2	C1	H6	111.296	C2	C1	H7	111.296
C2	C3	O4	108.160	C2	C3	H10	109.494
C2	C3	H11	109.494	C3	C2	H8	108.424
C3	C2	H9	108.424	C3	O4	H12	107.199
O4	C3	H10	111.319	O4	C3	H11	111.319
H5	C1	H6	107.688	H5	C1	H7	107.688
H6	C1	H7	107.611	H8	C2	H9	106.686
H10	C3	H11	107.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.464
2	C	-0.265
3	C	-0.039
4	O	-0.603
5	H	0.154
6	H	0.147
7	H	0.147
8	H	0.152
9	H	0.152
10	H	0.117
11	H	0.117
12	H	0.385

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

	x	y	z	Total
	-1.069	-0.980	0.000	1.450
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.972	-1.063	0.000
y	-1.063	-21.477	0.000
z	0.000	0.000	-26.345

Traceless
	x	y	z
x	-5.061	-1.063	0.000
y	-1.063	6.182	0.000
z	0.000	0.000	-1.121

Polar
3z²-r²	-2.242
x²-y²	-7.495
xy	-1.063
xz	0.000
yz	0.000

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

	x	y	z
x	5.802	-0.552	0.000
y	-0.552	6.013	0.000
z	0.000	0.000	4.988

<r²> (average value of r²) Å²

<r²>	107.757
(<r²>)^1/2	10.381

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-194.227158
Energy at 298.15K
HF Energy	-194.227158
Nuclear repulsion energy	131.903281

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 B97D3/6-31G*

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	3676	3604	7.44	125.55	0.31	0.47
2	A	3090	3029	32.25	40.39	0.74	0.85
3	A	3059	2999	59.61	59.75	0.60	0.75
4	A	3027	2967	28.65	88.17	0.73	0.85
5	A	2992	2933	27.69	127.14	0.03	0.06
6	A	2988	2929	53.27	91.75	0.12	0.21
7	A	2934	2876	80.98	92.11	0.74	0.85
8	A	2906	2849	81.29	105.81	0.12	0.21
9	A	1523	1493	3.42	6.67	0.62	0.76
10	A	1513	1483	5.89	10.21	0.75	0.85
11	A	1498	1469	6.98	23.59	0.75	0.86
12	A	1480	1451	1.98	19.05	0.75	0.86
13	A	1445	1417	7.30	3.08	0.61	0.76
14	A	1406	1379	2.14	4.59	0.73	0.84
15	A	1368	1341	3.66	1.70	0.75	0.86
16	A	1319	1293	22.36	17.40	0.74	0.85
17	A	1255	1230	0.62	10.06	0.75	0.86
18	A	1245	1221	37.33	8.49	0.67	0.81
19	A	1149	1127	4.45	1.85	0.48	0.65
20	A	1106	1085	5.35	2.77	0.57	0.73
21	A	1050	1029	42.35	2.69	0.70	0.82
22	A	972	953	52.96	4.09	0.74	0.85
23	A	920	902	3.15	0.63	0.74	0.85
24	A	855	838	1.65	9.21	0.20	0.33
25	A	768	753	0.85	0.66	0.55	0.71
26	A	474	465	7.74	0.29	0.47	0.64
27	A	329	323	9.82	0.49	0.55	0.71
28	A	256	251	108.02	4.98	0.74	0.85
29	A	226	222	2.23	0.10	0.65	0.79
30	A	146	143	7.86	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23487.3 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 23026.9 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 B97D3/6-31G*

A	B	C
0.47605	0.16874	0.14277

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.549	-0.517	0.130
C2	-0.637	0.642	-0.292
C3	0.771	0.545	0.293
O4	1.391	-0.638	-0.222
H5	-2.548	-0.420	-0.319
H6	-1.671	-0.542	1.224
H7	-1.120	-1.478	-0.183
H8	-0.553	0.676	-1.390
H9	-1.071	1.605	0.025
H10	0.709	0.512	1.400
H11	1.351	1.449	0.021
H12	2.257	-0.722	0.213

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5341	2.5563	2.9636	1.0998	1.1015	1.0977	2.1740	2.1774	2.7871	3.5051	3.8118
C2	1.5341		1.5275	2.3994	2.1867	2.1844	2.1775	1.1018	1.1026	2.1658	2.1682	3.2386
C3	2.5563	1.5275		1.4321	3.5101	2.8307	2.8101	2.1454	2.1419	1.1089	1.1080	1.9545
O4	2.9636	2.3994	1.4321		3.9465	3.3887	2.6489	2.6211	3.3400	2.1025	2.1012	0.9722
H5	1.0998	2.1867	3.5101	3.9465		1.7792	1.7821	2.5157	2.5296	3.7987	4.3373	4.8434
H6	1.1015	2.1844	2.8307	3.3887	1.7792		1.7777	3.0935	2.5311	2.6090	3.8141	4.0604
H7	1.0977	2.1775	2.8101	2.6489	1.7821	1.7777		2.5339	3.0902	3.1323	3.8363	3.4833
H8	2.1740	1.1018	2.1454	2.6211	2.5157	3.0935	2.5339		1.7701	3.0664	2.4927	3.5238
H9	2.1774	1.1026	2.1419	3.3400	2.5296	2.5311	3.0902	1.7701		2.5007	2.4276	4.0650
H10	2.7871	2.1658	1.1089	2.1025	3.7987	2.6090	3.1323	3.0664	2.5007		1.7867	2.3083
H11	3.5051	2.1682	1.1080	2.1012	4.3373	3.8141	3.8363	2.4927	2.4276	1.7867		2.3598
H12	3.8118	3.2386	1.9545	0.9722	4.8434	4.0604	3.4833	3.5238	4.0650	2.3083	2.3598

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	113.222	C1	C2	H8	110.047
C1	C2	H9	110.265	C2	C1	H5	111.166
C2	C1	H6	110.888	C2	C1	H7	110.566
C2	C3	O4	108.287	C2	C3	H10	109.443
C2	C3	H11	109.681	C3	C2	H8	108.279
C3	C2	H9	107.959	C3	O4	H12	107.212
O4	C3	H10	111.032	O4	C3	H11	110.983
H5	C1	H6	107.845	H5	C1	H7	108.379
H6	C1	H7	107.876	H8	C2	H9	106.837
H10	C3	H11	107.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.454
2	C	-0.268
3	C	-0.044
4	O	-0.600
5	H	0.144
6	H	0.139
7	H	0.173
8	H	0.151
9	H	0.135
10	H	0.117
11	H	0.120
12	H	0.386

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

	x	y	z	Total
	0.733	0.810	0.986	1.472
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.490	-0.273	2.063
y	-0.273	-26.759	-0.591
z	2.063	-0.591	-26.466

Traceless
	x	y	z
x	4.122	-0.273	2.063
y	-0.273	-2.281	-0.591
z	2.063	-0.591	-1.841

Polar
3z²-r²	-3.682
x²-y²	4.269
xy	-0.273
xz	2.063
yz	-0.591

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

	x	y	z
x	6.183	-0.013	0.145
y	-0.013	5.444	0.032
z	0.145	0.032	5.147

<r²> (average value of r²) Å²

<r²>	95.839
(<r²>)^1/2	9.790

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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