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/6-311G*

	hartrees
Energy at 0K	-193.152573
Energy at 298.15K	-193.161764
Nuclear repulsion energy	131.246369

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4175	3776	29.07
2	A'	3239	2929	69.20
3	A'	3193	2888	29.29
4	A'	3173	2870	60.24
5	A'	3147	2846	65.29
6	A'	1670	1510	3.79
7	A'	1644	1487	7.27
8	A'	1625	1470	0.29
9	A'	1611	1457	3.06
10	A'	1553	1405	0.53
11	A'	1479	1338	14.70
12	A'	1375	1244	98.00
13	A'	1191	1077	31.46
14	A'	1176	1064	72.53
15	A'	1105	999	3.01
16	A'	949	859	5.49
17	A'	490	443	12.23
18	A'	296	268	5.19
19	A"	3241	2931	143.42
20	A"	3211	2904	0.93
21	A"	3167	2864	62.62
22	A"	1634	1478	6.78
23	A"	1443	1305	0.00
24	A"	1388	1255	0.65
25	A"	1297	1173	3.74
26	A"	974	881	3.25
27	A"	820	741	0.09
28	A"	318	288	155.96
29	A"	250	226	3.67
30	A"	139	126	5.46

Unscaled Zero Point Vibrational Energy (zpe) 25486.7 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 23050.1 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 HF/6-311G*

A	B	C
0.90327	0.12792	0.11940

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.445	1.227	0.000
C2	0.000	0.736	0.000
C3	0.103	-0.776	0.000
O4	1.462	-1.125	0.000
H5	-1.489	2.311	0.000
H6	-1.985	0.880	0.877
H7	-1.985	0.880	-0.877
H8	0.527	1.116	0.870
H9	0.527	1.116	-0.870
H10	-0.395	-1.184	0.879
H11	-0.395	-1.184	-0.879
H12	1.556	-2.059	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5264	2.5317	3.7395	1.0844	1.0863	1.0863	2.1583	2.1583	2.7728	2.7728	4.4510
C2	1.5264		1.5158	2.3667	2.1667	2.1743	2.1743	1.0857	1.0857	2.1486	2.1486	3.1997
C3	2.5317	1.5158		1.4029	3.4728	2.8049	2.8049	2.1249	2.1249	1.0895	1.0895	1.9390
O4	3.7395	2.3667	1.4029		4.5287	4.0822	4.0822	2.5794	2.5794	2.0554	2.0554	0.9391
H5	1.0844	2.1667	3.4728	4.5287		1.7501	1.7501	2.4993	2.4993	3.7657	3.7657	5.3263
H6	1.0863	2.1743	2.8049	4.0822	1.7501		1.7533	2.5222	3.0682	2.6047	3.1409	4.6845
H7	1.0863	2.1743	2.8049	4.0822	1.7501	1.7533		3.0682	2.5222	3.1409	2.6047	4.6845
H8	2.1583	1.0857	2.1249	2.5794	2.4993	2.5222	3.0682		1.7409	2.4777	3.0329	3.4495
H9	2.1583	1.0857	2.1249	2.5794	2.4993	3.0682	2.5222	1.7409		3.0329	2.4777	3.4495
H10	2.7728	2.1486	1.0895	2.0554	3.7657	2.6047	3.1409	2.4777	3.0329		1.7573	2.3125
H11	2.7728	2.1486	1.0895	2.0554	3.7657	3.1409	2.6047	3.0329	2.4777	1.7573		2.3125
H12	4.4510	3.1997	1.9390	0.9391	5.3263	4.6845	4.6845	3.4495	3.4495	2.3125	2.3125

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	112.653	C1	C2	H8	110.294
C1	C2	H9	110.294	C2	C1	H5	111.039
C2	C1	H6	111.541	C2	C1	H7	111.541
C2	C3	O4	108.307	C2	C3	H10	110.040
C2	C3	H11	110.040	C3	C2	H8	108.398
C3	C2	H9	108.398	C3	O4	H12	110.194
O4	C3	H10	110.478	O4	C3	H11	110.478
H5	C1	H6	107.452	H5	C1	H7	107.452
H6	C1	H7	107.605	H8	C2	H9	106.593
H10	C3	H11	107.501

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.625
2	C	-0.430
3	C	-0.074
4	O	-0.673
5	H	0.216
6	H	0.202
7	H	0.202
8	H	0.211
9	H	0.211
10	H	0.172
11	H	0.172
12	H	0.415

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

	x	y	z	Total
	-1.237	-1.164	0.000	1.698
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.097	-1.078	0.000
y	-1.078	-21.667	0.000
z	0.000	0.000	-26.681

Traceless
	x	y	z
x	-5.923	-1.078	0.000
y	-1.078	6.723	0.000
z	0.000	0.000	-0.799

Polar
3z²-r²	-1.599
x²-y²	-8.431
xy	-1.078
xz	0.000
yz	0.000

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

	x	y	z
x	5.577	-0.418	0.000
y	-0.418	5.724	0.000
z	0.000	0.000	4.909

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-193.152783
Energy at 298.15K
HF Energy	-193.152783
Nuclear repulsion energy	133.435556

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/6-311G*

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	4177	3778	31.37	97.19	0.33	0.49
2	A	3266	2954	51.62	41.47	0.69	0.82
3	A	3231	2922	109.94	55.86	0.50	0.67
4	A	3210	2903	33.82	97.14	0.72	0.83
5	A	3186	2882	74.40	182.80	0.06	0.11
6	A	3175	2872	100.65	123.14	0.26	0.42
7	A	3167	2864	8.60	64.06	0.74	0.85
8	A	3147	2846	71.43	82.56	0.22	0.36
9	A	1668	1509	2.40	5.65	0.75	0.86
10	A	1643	1486	8.50	4.69	0.72	0.84
11	A	1629	1474	6.73	14.46	0.75	0.85
12	A	1614	1460	1.74	15.83	0.68	0.81
13	A	1603	1450	4.00	1.83	0.09	0.17
14	A	1553	1405	3.13	1.20	0.50	0.67
15	A	1508	1364	1.65	1.14	0.70	0.82
16	A	1447	1309	37.34	12.82	0.72	0.84
17	A	1393	1260	4.79	7.08	0.75	0.85
18	A	1366	1235	68.62	1.76	0.68	0.81
19	A	1270	1149	11.50	0.76	0.15	0.26
20	A	1215	1099	10.06	5.69	0.65	0.79
21	A	1160	1049	63.32	2.99	0.61	0.76
22	A	1069	967	21.16	6.30	0.75	0.86
23	A	1003	907	2.84	0.78	0.74	0.85
24	A	917	830	1.88	12.49	0.15	0.26
25	A	836	756	0.93	0.83	0.43	0.60
26	A	514	465	10.64	0.24	0.51	0.68
27	A	354	320	25.38	0.63	0.52	0.68
28	A	298	269	135.22	3.13	0.72	0.84
29	A	246	223	3.19	0.05	0.43	0.60
30	A	156	141	6.32	0.10	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 25510.2 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 23071.4 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/6-311G*

A	B	C
0.48960	0.17131	0.14500

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.542	-0.510	0.125
C2	-0.628	0.642	-0.284
C3	0.771	0.533	0.291
O4	1.377	-0.628	-0.214
H5	-2.529	-0.396	-0.312
H6	-1.664	-0.551	1.204
H7	-1.138	-1.460	-0.200
H8	-0.549	0.684	-1.366
H9	-1.056	1.589	0.038
H10	0.726	0.496	1.380
H11	1.352	1.412	0.016
H12	2.234	-0.734	0.155

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5265	2.5436	2.9418	1.0853	1.0868	1.0824	2.1534	2.1560	2.7802	3.4760	3.7836
C2	1.5265		1.5170	2.3748	2.1663	2.1705	2.1642	1.0862	1.0877	2.1496	2.1455	3.2062
C3	2.5436	1.5170		1.4039	3.4817	2.8181	2.8033	2.1250	2.1255	1.0898	1.0886	1.9404
O4	2.9418	2.3748	1.4039		3.9147	3.3569	2.6491	2.6008	3.3013	2.0558	2.0535	0.9390
H5	1.0853	2.1663	3.4817	3.9147		1.7526	1.7550	2.4896	2.4966	3.7752	4.2942	4.7984
H6	1.0868	2.1705	2.8181	3.3569	1.7526		1.7537	3.0622	2.5116	2.6151	3.7897	4.0416
H7	1.0824	2.1642	2.8033	2.6491	1.7550	1.7537		2.5108	3.0588	3.1292	3.8070	3.4675
H8	2.1534	1.0862	2.1250	2.6008	2.4896	3.0622	2.5108		1.7453	3.0334	2.4610	3.4752
H9	2.1560	1.0877	2.1255	3.3013	2.4966	2.5116	3.0588	1.7453		2.4838	2.4142	4.0294
H10	2.7802	2.1496	1.0898	2.0558	3.7752	2.6151	3.1292	3.0334	2.4838		1.7578	2.2996
H11	3.4760	2.1455	1.0886	2.0535	4.2942	3.7897	3.8070	2.4610	2.4142	1.7578		2.3250
H12	3.7836	3.2062	1.9404	0.9390	4.7984	4.0416	3.4675	3.4752	4.0294	2.2996	2.3250

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	113.391	C1	C2	H8	109.870
C1	C2	H9	109.994	C2	C1	H5	110.955
C2	C1	H6	111.201	C2	C1	H7	110.959
C2	C3	O4	108.726	C2	C3	H10	110.024
C2	C3	H11	109.765	C3	C2	H8	108.300
C3	C2	H9	108.252	C3	O4	H12	110.252
O4	C3	H10	110.423	O4	C3	H11	110.308
H5	C1	H6	107.582	H5	C1	H7	108.110
H6	C1	H7	107.888	H8	C2	H9	106.803
H10	C3	H11	107.590

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	C	-0.426
3	C	-0.099
4	O	-0.671
5	H	0.205
6	H	0.194
7	H	0.231
8	H	0.211
9	H	0.195
10	H	0.174
11	H	0.183
12	H	0.418

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

	x	y	z	Total
	0.883	1.028	1.103	1.747
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.653	-0.197	2.114
y	-0.197	-27.409	-0.621
z	2.114	-0.621	-26.997

Traceless
	x	y	z
x	4.550	-0.197	2.114
y	-0.197	-2.584	-0.621
z	2.114	-0.621	-1.966

Polar
3z²-r²	-3.932
x²-y²	4.756
xy	-0.197
xz	2.114
yz	-0.621

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

	x	y	z
x	5.864	0.029	0.109
y	0.029	5.281	-0.000
z	0.109	-0.000	5.051

<r²> (average value of r²) Å²

<r²>	94.751
(<r²>)^1/2	9.734

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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