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

using model chemistry: MP2=FULL/daug-cc-pVTZ

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=FULL/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/daug-cc-pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-194.059263
Energy at 298.15K 
HF Energy-193.193226
Nuclear repulsion energy133.562957
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=FULL/daug-cc-pVTZ
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 3863 3863 40.11 101.58 0.19 0.32
2 A 3174 3174 15.09 30.15 0.74 0.85
3 A 3154 3154 33.05 50.56 0.56 0.72
4 A 3126 3126 14.87 69.73 0.72 0.84
5 A 3090 3090 58.00 105.11 0.18 0.31
6 A 3082 3082 20.93 154.04 0.01 0.03
7 A 3076 3076 6.61 122.43 0.25 0.40
8 A 3041 3041 52.42 126.64 0.07 0.13
9 A 1541 1541 3.25 2.89 0.74 0.85
10 A 1531 1531 6.48 2.73 0.75 0.86
11 A 1519 1519 7.15 5.54 0.75 0.86
12 A 1495 1495 3.21 5.73 0.73 0.84
13 A 1462 1462 4.71 0.91 0.23 0.38
14 A 1421 1421 3.70 0.25 0.70 0.82
15 A 1390 1390 0.78 0.81 0.74 0.85
16 A 1338 1338 13.59 4.30 0.69 0.82
17 A 1290 1290 0.36 2.39 0.72 0.83
18 A 1252 1252 33.61 1.48 0.26 0.41
19 A 1176 1176 5.45 1.51 0.10 0.18
20 A 1131 1131 17.06 4.01 0.41 0.59
21 A 1093 1093 34.76 2.60 0.64 0.78
22 A 997 997 49.91 3.13 0.65 0.79
23 A 937 937 1.83 0.24 0.55 0.71
24 A 894 894 1.20 11.96 0.07 0.13
25 A 774 774 0.88 0.25 0.31 0.47
26 A 481 481 7.89 0.22 0.51 0.68
27 A 330 330 7.08 0.30 0.31 0.48
28 A 253 253 88.41 1.23 0.70 0.82
29 A 225 225 12.20 0.11 0.64 0.78
30 A 135 135 10.74 0.11 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24134.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24134.4 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 MP2=FULL/daug-cc-pVTZ
ABC
0.48130 0.17508 0.14732

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.515 -0.519 0.129
C2 -0.632 0.641 -0.291
C3 0.755 0.549 0.294
O4 1.364 -0.633 -0.216
H5 -2.508 -0.431 -0.305
H6 -1.622 -0.546 1.212
H7 -1.083 -1.462 -0.192
H8 -0.545 0.675 -1.376
H9 -1.070 1.587 0.028
H10 0.694 0.505 1.384
H11 1.339 1.428 0.015
H12 2.236 -0.717 0.176

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.51732.51342.90181.08701.08881.08562.15222.15412.73883.45613.7563
C21.51731.50712.36892.16082.15672.15321.08941.09002.14022.14323.2072
C32.51341.50711.42443.45822.77362.76672.11952.11601.09301.09151.9523
O42.90182.36891.42443.87793.31162.58352.58843.30362.07492.07430.9599
H51.08702.16083.45823.87791.76031.76212.49452.49933.73864.28364.7764
H61.08882.15672.77363.31161.76031.76053.05822.50122.54943.75483.9986
H71.08562.15322.76672.58351.76211.76052.50163.05633.08343.77583.4212
H82.15221.08942.11952.58842.49453.05822.50161.75493.03022.45953.4757
H92.15411.09002.11603.30362.49932.50123.05631.75492.47412.41424.0325
H102.73882.14021.09302.07493.73862.54943.08343.03022.47411.77272.3087
H113.45612.14321.09152.07434.28363.75483.77582.45952.41421.77272.3310
H123.75633.20721.95230.95994.77643.99863.42123.47574.03252.30872.3310

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 112.413 C1 C2 H8 110.227
C1 C2 H9 110.345 C2 C1 H5 111.057
C2 C1 H6 110.623 C2 C1 H7 110.530
C2 C3 O4 107.788 C2 C3 H10 109.776
C2 C3 H11 110.102 C3 C2 H8 108.364
C3 C2 H9 108.054 C3 O4 H12 108.356
O4 C3 H10 110.327 O4 C3 H11 110.366
H5 C1 H6 108.005 H5 C1 H7 108.398
H6 C1 H7 108.126 H8 C2 H9 107.268
H10 C3 H11 108.482
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability