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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at MP2/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-193.956113
Energy at 298.15K 
HF Energy-193.187412
Nuclear repulsion energy133.234084
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 MP2/6-311+G(3df,2p)
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 3886 3666 41.55 95.91 0.22 0.35
2 A 3179 2999 15.81 32.64 0.75 0.86
3 A 3157 2978 33.62 48.32 0.60 0.75
4 A 3127 2950 14.90 69.75 0.74 0.85
5 A 3087 2912 59.03 91.37 0.29 0.45
6 A 3072 2898 21.12 126.33 0.01 0.03
7 A 3070 2896 7.42 138.88 0.17 0.30
8 A 3032 2860 53.47 114.48 0.08 0.14
9 A 1539 1452 3.00 3.07 0.75 0.86
10 A 1528 1442 7.08 2.32 0.75 0.86
11 A 1515 1429 7.38 6.19 0.75 0.86
12 A 1492 1407 3.14 6.28 0.71 0.83
13 A 1456 1373 4.37 1.11 0.15 0.26
14 A 1419 1338 3.31 0.25 0.62 0.77
15 A 1385 1307 0.79 0.85 0.74 0.85
16 A 1331 1256 14.10 4.82 0.70 0.82
17 A 1283 1211 0.42 2.58 0.74 0.85
18 A 1245 1175 35.09 1.71 0.37 0.54
19 A 1173 1107 5.45 1.20 0.07 0.13
20 A 1131 1067 19.64 4.06 0.41 0.59
21 A 1087 1026 34.21 2.93 0.62 0.76
22 A 997 941 47.28 3.01 0.66 0.80
23 A 934 881 1.81 0.26 0.57 0.72
24 A 887 837 1.56 11.86 0.08 0.14
25 A 778 734 0.73 0.29 0.28 0.44
26 A 480 453 8.20 0.20 0.51 0.67
27 A 331 312 6.29 0.26 0.32 0.49
28 A 254 239 100.45 1.28 0.73 0.84
29 A 232 219 7.81 0.07 0.58 0.74
30 A 143 135 9.64 0.13 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24113.9 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 22749.1 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 MP2/6-311+G(3df,2p)
ABC
0.47988 0.17385 0.14644

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.522 -0.517 0.129
C2 -0.631 0.643 -0.293
C3 0.760 0.547 0.296
O4 1.366 -0.635 -0.215
H5 -2.519 -0.424 -0.301
H6 -1.627 -0.548 1.214
H7 -1.097 -1.465 -0.195
H8 -0.543 0.676 -1.380
H9 -1.070 1.592 0.023
H10 0.697 0.504 1.389
H11 1.347 1.428 0.021
H12 2.245 -0.718 0.160

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52292.52352.91151.08901.09081.08762.15922.16052.74913.46823.7733
C21.52291.51342.37292.16852.16422.16101.09161.09222.14792.15113.2147
C32.52351.51341.42393.47082.78222.78132.12652.12451.09561.09401.9562
O42.91152.37291.42393.89163.31862.59952.59223.30962.07832.07700.9597
H51.08902.16853.47083.89161.76211.76452.50632.50453.74964.29854.7954
H61.09082.16422.78223.31861.76211.76233.06722.51282.55773.76514.0172
H71.08762.16102.78132.59951.76451.76232.50903.06503.09913.79323.4434
H82.15921.09162.12652.59222.50633.06722.50901.75713.03912.46963.4770
H92.16051.09222.12453.30962.50452.51283.06501.75712.48462.42204.0432
H102.74912.14791.09562.07833.74962.55773.09913.03912.48461.77412.3236
H113.46822.15111.09402.07704.29853.76513.79322.46962.42201.77412.3310
H123.77333.21471.95620.95974.79544.01723.44343.47704.04322.32362.3310

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 112.427 C1 C2 H8 110.263
C1 C2 H9 110.327 C2 C1 H5 111.159
C2 C1 H6 110.713 C2 C1 H7 110.645
C2 C3 O4 107.738 C2 C3 H10 109.787
C2 C3 H11 110.138 C3 C2 H8 108.350
C3 C2 H9 108.155 C3 O4 H12 108.751
O4 C3 H10 110.474 O4 C3 H11 110.470
H5 C1 H6 107.883 H5 C1 H7 108.326
H6 C1 H7 107.998 H8 C2 H9 107.144
H10 C3 H11 108.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability