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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-194.375121
Energy at 298.15K	-194.383987
Nuclear repulsion energy	129.931975

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3838	3700	25.85
2	A'	3109	2998	36.02
3	A'	3044	2935	32.65
4	A'	3032	2924	32.65
5	A'	2980	2874	63.49
6	A'	1528	1474	4.74
7	A'	1512	1458	5.15
8	A'	1500	1446	1.25
9	A'	1449	1397	7.05
10	A'	1419	1368	1.25
11	A'	1346	1298	3.80
12	A'	1247	1202	50.69
13	A'	1089	1050	2.82
14	A'	1061	1023	87.26
15	A'	1033	996	29.36
16	A'	887	855	5.42
17	A'	455	439	11.57
18	A'	273	264	4.54
19	A"	3102	2991	75.62
20	A"	3077	2967	1.80
21	A"	3011	2903	47.28
22	A"	1506	1452	8.61
23	A"	1319	1271	0.30
24	A"	1266	1221	0.01
25	A"	1184	1142	1.09
26	A"	902	870	2.19
27	A"	767	739	0.73
28	A"	266	256	129.72
29	A"	231	223	4.99
30	A"	121	116	7.73

Unscaled Zero Point Vibrational Energy (zpe) 23776.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 22925.6 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 B3LYP/6-31+G**

A	B	C
0.88596	0.12574	0.11737

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	1.241	0.000
C2	0.000	0.742	0.000
C3	0.094	-0.777	0.000
O4	1.477	-1.141	0.000
H5	-1.488	2.335	0.000
H6	-1.994	0.891	0.885
H7	-1.994	0.891	-0.885
H8	0.533	1.123	0.880
H9	0.533	1.123	-0.880
H10	-0.413	-1.184	0.890
H11	-0.413	-1.184	-0.890
H12	1.553	-2.103	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5329	2.5407	3.7735	1.0946	1.0965	1.0965	2.1721	2.1721	2.7829	2.7829	4.4945
C2	1.5329		1.5227	2.3936	2.1795	2.1870	2.1870	1.0967	1.0967	2.1613	2.1613	3.2421
C3	2.5407	1.5227		1.4303	3.4911	2.8156	2.8156	2.1398	2.1398	1.1014	1.1014	1.9719
O4	3.7735	2.3936	1.4303		4.5688	4.1188	4.1188	2.6063	2.6063	2.0892	2.0892	0.9652
H5	1.0946	2.1795	3.4911	4.5688		1.7674	1.7674	2.5152	2.5152	3.7851	3.7851	5.3802
H6	1.0965	2.1870	2.8156	4.1188	1.7674		1.7701	2.5379	3.0911	2.6088	3.1552	4.7261
H7	1.0965	2.1870	2.8156	4.1188	1.7674	1.7701		3.0911	2.5379	3.1552	2.6088	4.7261
H8	2.1721	1.0967	2.1398	2.6063	2.5152	2.5379	3.0911		1.7593	2.4932	3.0571	3.4965
H9	2.1721	1.0967	2.1398	2.6063	2.5152	3.0911	2.5379	1.7593		3.0571	2.4932	3.4965
H10	2.7829	2.1613	1.1014	2.0892	3.7851	2.6088	3.1552	2.4932	3.0571		1.7792	2.3458
H11	2.7829	2.1613	1.1014	2.0892	3.7851	3.1552	2.6088	3.0571	2.4932	1.7792		2.3458
H12	4.4945	3.2421	1.9719	0.9652	5.3802	4.7261	4.7261	3.4965	3.4965	2.3458	2.3458

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	112.507	C1	C2	H8	110.279
C1	C2	H9	110.279	C2	C1	H5	110.992
C2	C1	H6	111.475	C2	C1	H7	111.475
C2	C3	O4	108.266	C2	C3	H10	109.867
C2	C3	H11	109.867	C3	C2	H8	108.461
C3	C2	H9	108.461	C3	O4	H12	109.267
O4	C3	H10	110.547	O4	C3	H11	110.547
H5	C1	H6	107.532	H5	C1	H7	107.532
H6	C1	H7	107.636	H8	C2	H9	106.656
H10	C3	H11	107.749

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.150
3	C	-0.133
4	O	-0.539
5	H	0.150
6	H	0.144
7	H	0.144
8	H	0.153
9	H	0.153
10	H	0.119
11	H	0.119
12	H	0.342

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

	x	y	z	Total
	-1.353	-0.976	0.000	1.669
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.568	-0.942	0.000
y	-0.942	-22.011	0.000
z	0.000	0.000	-27.142

Traceless
	x	y	z
x	-5.992	-0.942	0.000
y	-0.942	6.844	0.000
z	0.000	0.000	-0.852

Polar
3z²-r²	-1.705
x²-y²	-8.557
xy	-0.942
xz	0.000
yz	0.000

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

	x	y	z
x	6.560	-0.508	0.000
y	-0.508	6.448	0.000
z	0.000	0.000	5.568

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-194.375073
Energy at 298.15K
HF Energy	-194.375073
Nuclear repulsion energy	132.064228

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 B3LYP/6-31+G**

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	3841	3704	28.87	108.78	0.27	0.42
2	A	3126	3014	26.07	41.64	0.74	0.85
3	A	3099	2988	53.10	63.94	0.57	0.72
4	A	3070	2960	25.32	86.21	0.74	0.85
5	A	3036	2927	15.64	250.76	0.01	0.01
6	A	3034	2926	80.36	30.03	0.73	0.84
7	A	3015	2907	31.31	105.75	0.71	0.83
8	A	2982	2876	67.83	115.55	0.11	0.20
9	A	1523	1468	2.91	4.87	0.75	0.86
10	A	1514	1460	8.86	4.44	0.75	0.85
11	A	1500	1446	9.28	11.37	0.75	0.86
12	A	1483	1430	2.77	11.08	0.72	0.84
13	A	1444	1393	6.46	1.79	0.17	0.29
14	A	1416	1365	3.37	0.87	0.74	0.85
15	A	1380	1331	2.13	0.97	0.73	0.85
16	A	1320	1273	14.84	9.71	0.73	0.85
17	A	1270	1224	0.22	5.33	0.74	0.85
18	A	1236	1192	41.71	3.09	0.55	0.71
19	A	1159	1117	5.86	0.81	0.11	0.20
20	A	1112	1073	9.09	4.51	0.53	0.70
21	A	1062	1024	48.91	3.90	0.60	0.75
22	A	983	947	53.94	4.49	0.72	0.84
23	A	926	893	2.86	0.55	0.75	0.86
24	A	861	830	1.65	10.42	0.15	0.26
25	A	774	746	1.04	0.49	0.47	0.64
26	A	476	459	9.20	0.26	0.55	0.71
27	A	326	314	9.27	0.42	0.32	0.48
28	A	253	244	127.16	1.68	0.75	0.86
29	A	221	213	2.06	0.04	0.55	0.71
30	A	141	136	9.86	0.12	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23791.4 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 22939.6 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 B3LYP/6-31+G**

A	B	C
0.48042	0.16803	0.14242

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.554	-0.515	0.128
C2	-0.635	0.638	-0.292
C3	0.768	0.546	0.295
O4	1.397	-0.635	-0.215
H5	-2.548	-0.408	-0.319
H6	-1.679	-0.542	1.218
H7	-1.140	-1.477	-0.187
H8	-0.550	0.671	-1.385
H9	-1.068	1.598	0.021
H10	0.712	0.505	1.395
H11	1.348	1.439	0.017
H12	2.276	-0.720	0.174

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5326	2.5578	2.9735	1.0953	1.0970	1.0935	2.1688	2.1705	2.7889	3.4996	3.8357
C2	1.5326		1.5238	2.3996	2.1798	2.1821	2.1765	1.0974	1.0982	2.1628	2.1609	3.2464
C3	2.5578	1.5238		1.4322	3.5042	2.8326	2.8216	2.1394	2.1333	1.1016	1.1003	1.9732
O4	2.9735	2.3996	1.4322		3.9530	3.3952	2.6731	2.6204	3.3343	2.0882	2.0870	0.9650
H5	1.0953	2.1798	3.5042	3.9530		1.7703	1.7729	2.5081	2.5156	3.7943	4.3240	4.8591
H6	1.0970	2.1821	2.8326	3.3952	1.7703		1.7709	3.0859	2.5273	2.6167	3.8117	4.0947
H7	1.0935	2.1765	2.8216	2.6731	1.7729	1.7709		2.5290	3.0824	3.1394	3.8376	3.5171
H8	2.1688	1.0974	2.1394	2.6204	2.5081	3.0859	2.5290		1.7622	3.0577	2.4817	3.5149
H9	2.1705	1.0982	2.1333	3.3343	2.5156	2.5273	3.0824	1.7622		2.5000	2.4208	4.0718
H10	2.7889	2.1628	1.1016	2.0882	3.7943	2.6167	3.1394	3.0577	2.5000		1.7815	2.3319
H11	3.4996	2.1609	1.1003	2.0870	4.3240	3.8117	3.8376	2.4817	2.4208	1.7815		2.3553
H12	3.8357	3.2464	1.9732	0.9650	4.8591	4.0947	3.5171	3.5149	4.0718	2.3319	2.3553

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	113.624	C1	C2	H8	110.006
C1	C2	H9	110.088	C2	C1	H5	110.995
C2	C1	H6	111.083	C2	C1	H7	110.842
C2	C3	O4	108.498	C2	C3	H10	109.891
C2	C3	H11	109.817	C3	C2	H8	108.311
C3	C2	H9	107.799	C3	O4	H12	109.242
O4	C3	H10	110.319	O4	C3	H11	110.305
H5	C1	H6	107.712	H5	C1	H7	108.188
H6	C1	H7	107.885	H8	C2	H9	106.757
H10	C3	H11	108.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.491
2	C	-0.169
3	C	-0.118
4	O	-0.542
5	H	0.141
6	H	0.138
7	H	0.172
8	H	0.152
9	H	0.136
10	H	0.118
11	H	0.119
12	H	0.345

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

	x	y	z	Total
	0.676	1.087	1.074	1.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.153	-0.021	2.207
y	-0.021	-27.807	-0.626
z	2.207	-0.626	-27.394

Traceless
	x	y	z
x	4.447	-0.021	2.207
y	-0.021	-2.534	-0.626
z	2.207	-0.626	-1.914

Polar
3z²-r²	-3.827
x²-y²	4.654
xy	-0.021
xz	2.207
yz	-0.626

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

	x	y	z
x	6.727	0.052	0.071
y	0.052	6.113	-0.012
z	0.071	-0.012	5.781

<r²> (average value of r²) Å²

<r²>	96.486
(<r²>)^1/2	9.823

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

using model chemistry: B3LYP/6-31+G**

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: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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