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 B3LYP/3-21G

	hartrees
Energy at 0K	-193.283199
Energy at 298.15K	-193.292146
Nuclear repulsion energy	129.191954

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3349	1.37
2	A'	3117	3007	31.40
3	A'	3071	2963	19.52
4	A'	3046	2939	22.25
5	A'	2976	2871	50.47
6	A'	1592	1537	3.99
7	A'	1571	1516	5.60
8	A'	1559	1505	2.36
9	A'	1478	1426	5.76
10	A'	1457	1406	3.71
11	A'	1375	1327	3.73
12	A'	1278	1233	49.04
13	A'	1116	1077	6.21
14	A'	1033	996	17.89
15	A'	1006	970	53.20
16	A'	891	859	10.54
17	A'	448	433	11.17
18	A'	271	261	6.12
19	A"	3122	3013	60.12
20	A"	3092	2984	1.87
21	A"	3000	2894	66.10
22	A"	1569	1514	9.14
23	A"	1359	1311	0.79
24	A"	1292	1246	0.00
25	A"	1190	1148	0.29
26	A"	940	907	3.67
27	A"	800	772	1.81
28	A"	289	279	132.38
29	A"	238	229	4.31
30	A"	128	124	5.28

Unscaled Zero Point Vibrational Energy (zpe) 23886.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 23048.1 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/3-21G

A	B	C
0.86362	0.12546	0.11677

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.458	1.238	0.000
C2	0.000	0.740	0.000
C3	0.078	-0.789	0.000
O4	1.500	-1.121	0.000
H5	-1.497	2.332	0.000
H6	-1.992	0.879	0.888
H7	-1.992	0.879	-0.888
H8	0.534	1.106	0.883
H9	0.534	1.106	-0.883
H10	-0.441	-1.180	0.890
H11	-0.441	-1.180	-0.890
H12	1.581	-2.112	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5411	2.5428	3.7835	1.0949	1.0966	1.0966	2.1834	2.1834	2.7699	2.7699	4.5237
C2	1.5411		1.5305	2.3899	2.1857	2.1856	2.1856	1.0954	1.0954	2.1616	2.1616	3.2613
C3	2.5428	1.5305		1.4606	3.4956	2.8024	2.8024	2.1401	2.1401	1.1021	1.1021	2.0034
O4	3.7835	2.3899	1.4606		4.5723	4.1209	4.1209	2.5834	2.5834	2.1364	2.1364	0.9950
H5	1.0949	2.1857	3.4956	4.5723		1.7735	1.7735	2.5316	2.5316	3.7738	3.7738	5.4066
H6	1.0966	2.1856	2.8024	4.1209	1.7735		1.7760	2.5364	3.0938	2.5775	3.1314	4.7441
H7	1.0966	2.1856	2.8024	4.1209	1.7735	1.7760		3.0938	2.5364	3.1314	2.5775	4.7441
H8	2.1834	1.0954	2.1401	2.5834	2.5316	2.5364	3.0938		1.7668	2.4856	3.0535	3.4983
H9	2.1834	1.0954	2.1401	2.5834	2.5316	3.0938	2.5364	1.7668		3.0535	2.4856	3.4983
H10	2.7699	2.1616	1.1021	2.1364	3.7738	2.5775	3.1314	2.4856	3.0535		1.7803	2.3985
H11	2.7699	2.1616	1.1021	2.1364	3.7738	3.1314	2.5775	3.0535	2.4856	1.7803		2.3985
H12	4.5237	3.2613	2.0034	0.9950	5.4066	4.7441	4.7441	3.4983	3.4983	2.3985	2.3985

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	111.758	C1	C2	H8	110.682
C1	C2	H9	110.682	C2	C1	H5	110.894
C2	C1	H6	110.788	C2	C1	H7	110.788
C2	C3	O4	106.047	C2	C3	H10	109.308
C2	C3	H11	109.308	C3	C2	H8	108.028
C3	C2	H9	108.028	C3	O4	H12	107.830
O4	C3	H10	112.194	O4	C3	H11	112.194
H5	C1	H6	108.051	H5	C1	H7	108.051
H6	C1	H7	108.155	H8	C2	H9	107.507
H10	C3	H11	107.741

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.564
2	C	-0.392
3	C	-0.125
4	O	-0.552
5	H	0.194
6	H	0.186
7	H	0.186
8	H	0.203
9	H	0.203
10	H	0.165
11	H	0.165
12	H	0.332

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

	x	y	z	Total
	-1.172	-1.122	0.000	1.623
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.096	-1.212	0.000
y	-1.212	-21.403	0.000
z	0.000	0.000	-26.435

Traceless
	x	y	z
x	-5.177	-1.212	0.000
y	-1.212	6.363	0.000
z	0.000	0.000	-1.186

Polar
3z²-r²	-2.372
x²-y²	-7.693
xy	-1.212
xz	0.000
yz	0.000

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

	x	y	z
x	5.351	-0.605	0.000
y	-0.605	5.594	0.000
z	0.000	0.000	4.490

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-193.284539
Energy at 298.15K
HF Energy	-193.284539
Nuclear repulsion energy	132.069718

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/3-21G

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	3478	3356	0.83	150.93	0.32	0.48
2	A	3151	3040	16.27	26.20	0.72	0.83
3	A	3115	3005	50.27	45.54	0.57	0.72
4	A	3095	2987	12.57	86.33	0.67	0.81
5	A	3061	2954	30.85	98.82	0.10	0.18
6	A	3051	2943	25.80	86.17	0.07	0.13
7	A	3011	2905	64.84	80.28	0.75	0.85
8	A	2983	2879	54.57	88.43	0.15	0.26
9	A	1586	1530	4.10	6.42	0.67	0.80
10	A	1582	1526	6.40	16.53	0.75	0.86
11	A	1560	1505	9.28	28.92	0.75	0.86
12	A	1540	1486	4.07	17.45	0.75	0.85
13	A	1472	1420	7.72	1.65	0.69	0.81
14	A	1442	1391	7.14	3.21	0.72	0.84
15	A	1412	1363	0.45	5.56	0.75	0.86
16	A	1359	1312	12.39	17.41	0.74	0.85
17	A	1287	1242	7.49	9.04	0.75	0.86
18	A	1265	1221	26.93	16.32	0.72	0.83
19	A	1164	1123	4.67	4.51	0.64	0.78
20	A	1130	1091	3.67	2.48	0.60	0.75
21	A	1042	1005	24.91	2.94	0.68	0.81
22	A	976	942	50.89	1.90	0.55	0.71
23	A	952	918	13.45	3.65	0.72	0.84
24	A	865	834	3.05	10.47	0.18	0.31
25	A	793	765	1.94	1.47	0.39	0.56
26	A	484	467	8.22	0.48	0.54	0.70
27	A	333	322	13.48	0.70	0.71	0.83
28	A	272	262	119.85	8.84	0.74	0.85
29	A	247	239	3.05	0.17	0.74	0.85
30	A	165	159	8.74	0.15	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 23935.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 23095.2 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/3-21G

A	B	C
0.44954	0.17773	0.14656

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.493	-0.545	0.139
C2	-0.647	0.668	-0.295
C3	0.766	0.586	0.293
O4	1.339	-0.658	-0.225
H5	-2.466	-0.552	-0.363
H6	-1.663	-0.528	1.222
H7	-0.946	-1.456	-0.114
H8	-0.556	0.684	-1.387
H9	-1.113	1.609	0.023
H10	0.702	0.582	1.392
H11	1.354	1.465	-0.013
H12	2.217	-0.799	0.220

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5418	2.5313	2.8583	1.0949	1.0970	1.0925	2.1719	2.1897	2.7681	3.4885	3.7202
C2	1.5418		1.5323	2.3891	2.1923	2.1836	2.1526	1.0959	1.0966	2.1622	2.1717	3.2591
C3	2.5313	1.5323		1.4639	3.4892	2.8297	2.6951	2.1397	2.1564	1.1017	1.1009	2.0074
O4	2.8583	2.3891	1.4639		3.8098	3.3358	2.4230	2.5967	3.3485	2.1349	2.1333	0.9945
H5	1.0949	2.1923	3.4892	3.8098		1.7777	1.7862	2.4953	2.5785	3.7960	4.3344	4.7263
H6	1.0970	2.1836	2.8297	3.3358	1.7777		1.7779	3.0830	2.5114	2.6186	3.8214	4.0168
H7	1.0925	2.1526	2.6951	2.4230	1.7862	1.7779		2.5200	3.0717	3.0227	3.7187	3.2476
H8	2.1719	1.0959	2.1397	2.5967	2.4953	3.0830	2.5200		1.7757	3.0527	2.4788	3.5319
H9	2.1897	1.0966	2.1564	3.3485	2.5785	2.5114	3.0717	1.7757		2.4953	2.4716	4.1144
H10	2.7681	2.1622	1.1017	2.1349	3.7960	2.6186	3.0227	3.0527	2.4953		1.7833	2.3612
H11	3.4885	2.1717	1.1009	2.1333	4.3344	3.8214	3.7187	2.4788	2.4716	1.7833		2.4346
H12	3.7202	3.2591	2.0074	0.9945	4.7263	4.0168	3.2476	3.5319	4.1144	2.3612	2.4346

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	110.860	C1	C2	H8	109.701
C1	C2	H9	111.059	C2	C1	H5	111.366
C2	C1	H6	110.553	C2	C1	H7	108.396
C2	C3	O4	105.740	C2	C3	H10	109.257
C2	C3	H11	110.048	C3	C2	H8	107.848
C3	C2	H9	109.103	C3	O4	H12	107.959
O4	C3	H10	111.859	O4	C3	H11	111.781
H5	C1	H6	108.396	H5	C1	H7	109.491
H6	C1	H7	108.596	H8	C2	H9	108.174
H10	C3	H11	108.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.551
2	C	-0.395
3	C	-0.132
4	O	-0.547
5	H	0.180
6	H	0.175
7	H	0.215
8	H	0.203
9	H	0.181
10	H	0.166
11	H	0.170
12	H	0.335

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

	x	y	z	Total
	0.945	0.865	1.111	1.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.536	-0.357	2.114
y	-0.357	-26.713	-0.670
z	2.114	-0.670	-26.574

Traceless
	x	y	z
x	4.107	-0.357	2.114
y	-0.357	-2.158	-0.670
z	2.114	-0.670	-1.950

Polar
3z²-r²	-3.899
x²-y²	4.177
xy	-0.357
xz	2.114
yz	-0.670

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

	x	y	z
x	5.725	-0.107	0.178
y	-0.107	5.002	0.037
z	0.178	0.037	4.656

<r²> (average value of r²) Å²

<r²>	94.055
(<r²>)^1/2	9.698

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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