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 MP2/SDD

	hartrees
Energy at 0K	-193.448186
Energy at 298.15K	-193.457010
Nuclear repulsion energy	127.555624

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3527	6.09
2	A'	3124	3015	47.06
3	A'	3057	2950	27.79
4	A'	3016	2911	48.40
5	A'	3009	2904	52.71
6	A'	1553	1499	4.94
7	A'	1545	1491	4.59
8	A'	1534	1481	1.61
9	A'	1469	1418	11.83
10	A'	1454	1403	1.24
11	A'	1380	1333	1.44
12	A'	1258	1214	38.81
13	A'	1103	1065	23.57
14	A'	1058	1022	6.14
15	A'	969	936	78.33
16	A'	890	859	3.72
17	A'	441	426	14.12
18	A'	268	258	7.40
19	A"	3130	3021	96.23
20	A"	3104	2996	3.92
21	A"	3066	2960	47.96
22	A"	1543	1489	9.64
23	A"	1334	1287	0.88
24	A"	1284	1240	0.01
25	A"	1186	1145	1.04
26	A"	927	895	1.77
27	A"	799	771	1.98
28	A"	260	251	170.22
29	A"	227	219	7.83
30	A"	114	110	12.99

Unscaled Zero Point Vibrational Energy (zpe) 23876.8 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 23048.2 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 MP2/SDD

A	B	C
0.84966	0.12155	0.11329

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.477	1.260	0.000
C2	0.000	0.752	0.000
C3	0.069	-0.791	0.000
O4	1.517	-1.152	0.000
H5	-1.508	2.364	0.000
H6	-2.018	0.903	0.896
H7	-2.018	0.903	-0.896
H8	0.533	1.127	0.892
H9	0.533	1.127	-0.892
H10	-0.425	-1.204	0.902
H11	-0.425	-1.204	-0.902
H12	1.636	-2.130	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5616	2.5681	3.8448	1.1043	1.1060	1.1060	2.2034	2.2034	2.8267	2.8267	4.6021
C2	1.5616		1.5443	2.4348	2.2074	2.2133	2.2133	1.1050	1.1050	2.1954	2.1954	3.3139
C3	2.5681	1.5443		1.4924	3.5270	2.8333	2.8333	2.1650	2.1650	1.1084	1.1084	2.0610
O4	3.8448	2.4348	1.4924		4.6386	4.1863	4.1863	2.6375	2.6375	2.1419	2.1419	0.9848
H5	1.1043	2.2074	3.5270	4.6386		1.7881	1.7881	2.5487	2.5487	3.8361	3.8361	5.4844
H6	1.1060	2.2133	2.8333	4.1863	1.7881		1.7915	2.5616	3.1239	2.6414	3.1952	4.8324
H7	1.1060	2.2133	2.8333	4.1863	1.7881	1.7915		3.1239	2.5616	3.1952	2.6414	4.8324
H8	2.2034	1.1050	2.1650	2.6375	2.5487	2.5616	3.1239		1.7846	2.5196	3.0933	3.5518
H9	2.2034	1.1050	2.1650	2.6375	2.5487	3.1239	2.5616	1.7846		3.0933	2.5196	3.5518
H10	2.8267	2.1954	1.1084	2.1419	3.8361	2.6414	3.1952	2.5196	3.0933		1.8042	2.4326
H11	2.8267	2.1954	1.1084	2.1419	3.8361	3.1952	2.6414	3.0933	2.5196	1.8042		2.4326
H12	4.6021	3.3139	2.0610	0.9848	5.4844	4.8324	4.8324	3.5518	3.5518	2.4326	2.4326

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	111.548	C1	C2	H8	110.264
C1	C2	H9	110.264	C2	C1	H5	110.616
C2	C1	H6	110.977	C2	C1	H7	110.977
C2	C3	O4	106.592	C2	C3	H10	110.632
C2	C3	H11	110.632	C3	C2	H8	108.472
C3	C2	H9	108.472	C3	O4	H12	110.938
O4	C3	H10	110.007	O4	C3	H11	110.007
H5	C1	H6	107.989	H5	C1	H7	107.989
H6	C1	H7	108.173	H8	C2	H9	107.713
H10	C3	H11	108.955

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-193.448169
Energy at 298.15K
HF Energy	-193.062225
Nuclear repulsion energy	129.900529

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 MP2/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	3658	3531	7.03	119.40	0.30	0.47
2	A	3146	3037	33.50	27.23	0.73	0.84
3	A	3117	3009	77.77	37.41	0.57	0.72
4	A	3097	2990	20.39	62.63	0.75	0.86
5	A	3072	2965	69.34	66.04	0.61	0.76
6	A	3036	2931	34.37	170.00	0.07	0.12
7	A	3020	2915	40.56	81.21	0.03	0.07
8	A	3010	2906	62.79	81.89	0.14	0.24
9	A	1551	1497	7.72	10.38	0.75	0.86
10	A	1548	1494	2.94	2.45	0.75	0.86
11	A	1533	1480	7.93	17.13	0.75	0.86
12	A	1511	1459	4.58	11.00	0.74	0.85
13	A	1464	1413	9.40	2.00	0.11	0.20
14	A	1443	1393	3.80	0.80	0.75	0.86
15	A	1421	1372	1.12	1.20	0.65	0.79
16	A	1331	1285	7.32	20.23	0.71	0.83
17	A	1275	1230	7.37	6.77	0.67	0.80
18	A	1243	1200	28.09	12.67	0.74	0.85
19	A	1168	1127	5.67	3.50	0.51	0.67
20	A	1116	1078	1.95	3.72	0.65	0.78
21	A	1073	1036	33.15	7.13	0.58	0.74
22	A	955	922	22.48	1.51	0.64	0.78
23	A	929	897	50.11	6.43	0.68	0.81
24	A	865	835	0.70	16.36	0.12	0.21
25	A	785	758	2.38	2.64	0.25	0.40
26	A	467	450	11.50	0.33	0.70	0.82
27	A	323	312	9.01	0.54	0.50	0.67
28	A	242	234	140.99	6.40	0.74	0.85
29	A	217	210	32.53	1.14	0.75	0.86
30	A	126	121	15.67	0.27	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 23869.3 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 23041.0 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 MP2/SDD

A	B	C
0.45218	0.16565	0.13928

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

Geometric Data calculated at MP2/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.556	-0.536	0.139
C2	-0.649	0.649	-0.314
C3	0.763	0.588	0.311
O4	1.408	-0.654	-0.214
H5	-2.554	-0.465	-0.331
H6	-1.693	-0.526	1.237
H7	-1.096	-1.496	-0.147
H8	-0.539	0.645	-1.414
H9	-1.111	1.614	-0.024
H10	0.701	0.542	1.417
H11	1.362	1.472	0.015
H12	2.316	-0.759	0.150

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5595	2.5829	2.9875	1.1050	1.1065	1.1021	2.2001	2.2014	2.8087	3.5439	3.8791
C2	1.5595		1.5451	2.4370	2.2072	2.2077	2.1973	1.1057	1.1084	2.1973	2.1971	3.3151
C3	2.5829	1.5451		1.4950	3.5390	2.8509	2.8297	2.1619	2.1624	1.1086	1.1076	2.0621
O4	2.9875	2.4370	1.4950		3.9682	3.4257	2.6425	2.6301	3.3949	2.1428	2.1388	0.9845
H5	1.1050	2.2072	3.5390	3.9682		1.7898	1.7948	2.5429	2.5496	3.8292	4.3823	4.9029
H6	1.1065	2.2077	2.8509	3.4257	1.7898		1.7917	3.1190	2.5507	2.6268	3.8484	4.1601
H7	1.1021	2.1973	2.8297	2.6425	1.7948	1.7917		2.5494	3.1122	3.1343	3.8564	3.5038
H8	2.2001	1.1057	2.1619	2.6301	2.5429	3.1190	2.5494		1.7886	3.0921	2.5177	3.5455
H9	2.2014	1.1084	2.1624	3.3949	2.5496	2.5507	3.1122	1.7886		2.5508	2.4769	4.1720
H10	2.8087	2.1973	1.1086	2.1428	3.8292	2.6268	3.1343	3.0921	2.5508		1.8073	2.4301
H11	3.5439	2.1971	1.1076	2.1388	4.3823	3.8484	3.8564	2.5177	2.4769	1.8073		2.4299
H12	3.8791	3.3151	2.0621	0.9845	4.9029	4.1601	3.5038	3.5455	4.1720	2.4301	2.4299

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	112.600	C1	C2	H8	110.108
C1	C2	H9	110.055	C2	C1	H5	110.705
C2	C1	H6	110.660	C2	C1	H7	110.100
C2	C3	O4	106.555	C2	C3	H10	110.712
C2	C3	H11	110.757	C3	C2	H8	108.140
C3	C2	H9	108.023	C3	O4	H12	110.855
O4	C3	H10	109.880	O4	C3	H11	109.634
H5	C1	H6	108.059	H5	C1	H7	108.816
H6	C1	H7	108.432	H8	C2	H9	107.766
H10	C3	H11	109.268

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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