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

using model chemistry: B2PLYP=FULL/6-311G*

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 B2PLYP=FULL/6-311G*
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-311G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-194.192954
Energy at 298.15K 
HF Energy-193.969793
Nuclear repulsion energy132.856411
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 B2PLYP=FULL/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 3833 3833 12.66 111.97 0.32 0.48
2 A 3155 3155 28.89 40.89 0.73 0.85
3 A 3123 3123 60.48 58.95 0.59 0.74
4 A 3097 3097 25.54 91.06 0.73 0.85
5 A 3061 3061 37.92 176.56 0.04 0.07
6 A 3058 3058 52.54 64.23 0.15 0.26
7 A 3034 3034 49.58 95.78 0.75 0.86
8 A 3001 3001 71.42 108.18 0.13 0.23
9 A 1557 1557 2.41 5.25 0.70 0.83
10 A 1545 1545 8.74 6.55 0.75 0.86
11 A 1530 1530 9.10 15.28 0.75 0.86
12 A 1510 1510 3.15 13.39 0.73 0.84
13 A 1484 1484 2.86 2.55 0.19 0.32
14 A 1441 1441 5.19 1.31 0.67 0.80
15 A 1405 1405 0.81 1.25 0.72 0.84
16 A 1352 1352 23.74 12.55 0.74 0.85
17 A 1293 1293 0.43 7.16 0.75 0.86
18 A 1272 1272 47.01 4.38 0.59 0.75
19 A 1181 1181 6.52 0.79 0.23 0.37
20 A 1134 1134 5.88 4.10 0.62 0.76
21 A 1088 1088 48.04 2.83 0.66 0.79
22 A 1001 1001 43.67 4.43 0.75 0.86
23 A 942 942 2.71 0.36 0.74 0.85
24 A 881 881 2.10 9.56 0.16 0.28
25 A 785 785 0.87 0.54 0.61 0.76
26 A 486 486 9.60 0.24 0.45 0.62
27 A 334 334 13.08 0.46 0.51 0.68
28 A 270 270 125.49 3.93 0.73 0.85
29 A 232 232 4.00 0.08 0.60 0.75
30 A 149 149 7.85 0.14 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24116.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24116.6 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 B2PLYP=FULL/6-311G*
ABC
0.47804 0.17255 0.14515

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.531 -0.517 0.128
C2 -0.632 0.646 -0.287
C3 0.768 0.548 0.291
O4 1.370 -0.640 -0.216
H5 -2.522 -0.431 -0.322
H6 -1.661 -0.545 1.214
H7 -1.097 -1.467 -0.182
H8 -0.549 0.684 -1.377
H9 -1.070 1.598 0.031
H10 0.717 0.521 1.388
H11 1.353 1.431 0.004
H12 2.241 -0.733 0.178

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52722.53912.92411.09181.09351.08942.16182.16642.77843.48283.7784
C21.52721.51772.38002.17552.17442.16521.09391.09492.15462.15453.2200
C32.53911.51771.42433.48702.81872.78542.12912.13231.09921.09791.9548
O42.92412.38001.42433.89933.35212.60182.60383.31922.08492.08270.9603
H51.09182.17553.48703.89931.76441.76792.50042.51953.78464.31174.7986
H61.09352.17442.81873.35211.76441.76473.07562.51772.61153.80174.0406
H71.08942.16522.78542.60181.76791.76472.52063.07163.11533.79923.4359
H82.16181.09392.12912.60382.50043.07562.52061.75763.04562.46583.4936
H92.16641.09492.13233.31922.51952.51773.07161.75762.48862.42834.0510
H102.77842.15461.09922.08493.78462.61153.11533.04562.48861.77532.3147
H113.48282.15451.09792.08274.31173.80173.79922.46582.42831.77532.3460
H123.77843.22001.95480.96034.79864.04063.43593.49364.05102.31472.3460

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 112.997 C1 C2 H8 110.026
C1 C2 H9 110.332 C2 C1 H5 111.241
C2 C1 H6 111.048 C2 C1 H7 110.567
C2 C3 O4 107.947 C2 C3 H10 109.798
C2 C3 H11 109.871 C3 C2 H8 108.124
C3 C2 H9 108.309 C3 O4 H12 108.554
O4 C3 H10 110.759 O4 C3 H11 110.667
H5 C1 H6 107.681 H5 C1 H7 108.289
H6 C1 H7 107.882 H8 C2 H9 106.833
H10 C3 H11 107.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability