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

using model chemistry: B2PLYP=FULL/6-31G

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/6-31G
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-193.997389
Energy at 298.15K 
HF Energy-193.862379
Nuclear repulsion energy131.595094
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/6-31G
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 3664 3664 3.71 142.23 0.31 0.48
2 A 3168 3168 23.87 37.53 0.73 0.84
3 A 3134 3134 60.01 52.52 0.57 0.72
4 A 3106 3106 23.76 75.10 0.75 0.86
5 A 3068 3068 67.61 116.63 0.17 0.28
6 A 3061 3061 51.75 119.39 0.11 0.20
7 A 3054 3054 9.95 70.89 0.47 0.64
8 A 3020 3020 51.75 90.09 0.17 0.28
9 A 1581 1581 2.22 8.99 0.69 0.82
10 A 1574 1574 8.32 11.67 0.75 0.86
11 A 1558 1558 7.68 25.19 0.75 0.86
12 A 1547 1547 2.21 20.70 0.75 0.86
13 A 1482 1482 8.04 2.56 0.60 0.75
14 A 1462 1462 2.94 3.68 0.62 0.76
15 A 1435 1435 1.30 2.08 0.74 0.85
16 A 1357 1357 8.08 20.79 0.72 0.84
17 A 1295 1295 4.74 9.01 0.74 0.85
18 A 1265 1265 31.17 12.78 0.74 0.85
19 A 1182 1182 6.10 3.49 0.61 0.76
20 A 1137 1137 1.12 3.30 0.63 0.77
21 A 1085 1085 32.93 4.16 0.65 0.79
22 A 975 975 46.05 2.20 0.64 0.78
23 A 952 952 28.26 4.19 0.71 0.83
24 A 882 882 0.76 11.39 0.17 0.29
25 A 799 799 2.01 1.40 0.34 0.51
26 A 484 484 10.00 0.37 0.58 0.73
27 A 333 333 12.36 0.67 0.60 0.75
28 A 265 265 153.33 7.79 0.74 0.85
29 A 229 229 4.24 0.13 0.72 0.84
30 A 147 147 12.05 0.19 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24148.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24148.9 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/6-31G
ABC
0.46436 0.17032 0.14283

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.535 -0.530 0.134
C2 -0.642 0.644 -0.298
C3 0.760 0.576 0.297
O4 1.387 -0.645 -0.216
H5 -2.524 -0.463 -0.331
H6 -1.674 -0.536 1.222
H7 -1.075 -1.478 -0.156
H8 -0.549 0.661 -1.391
H9 -1.096 1.599 0.001
H10 0.706 0.549 1.395
H11 1.346 1.458 0.003
H12 2.269 -0.771 0.183

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.53682.55262.94511.09521.09701.09272.17122.17742.78863.50213.8123
C21.53681.52522.40582.18392.18382.17041.09651.09852.16712.16903.2729
C32.55261.52521.46483.50152.83132.79102.13752.14021.10001.09882.0257
O42.94512.40581.46483.91713.38362.60002.61413.35392.11732.11460.9761
H51.09522.18393.50153.91711.77231.77722.50752.53043.80014.33334.8308
H61.09702.18382.83133.38361.77231.77333.08622.52632.62143.81824.0848
H71.09272.17042.79102.60001.77721.77332.52473.08073.11223.80833.4353
H82.17121.09652.13752.61412.50753.08622.52471.76563.05782.48333.5308
H92.17741.09852.14023.35392.53042.52633.08071.76562.50912.44584.1200
H102.78862.16711.10002.11733.80012.62143.11223.05782.50911.78152.3779
H113.50212.16901.09882.11464.33333.81823.80832.48332.44581.78152.4191
H123.81233.27292.02570.97614.83084.08483.43533.53084.12002.37792.4191

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 112.945 C1 C2 H8 109.946
C1 C2 H9 110.319 C2 C1 H5 111.031
C2 C1 H6 110.915 C2 C1 H7 110.109
C2 C3 O4 107.132 C2 C3 H10 110.230
C2 C3 H11 110.449 C3 C2 H8 108.123
C3 C2 H9 108.214 C3 O4 H12 110.575
O4 C3 H10 110.475 O4 C3 H11 110.329
H5 C1 H6 107.896 H5 C1 H7 108.643
H6 C1 H7 108.155 H8 C2 H9 107.093
H10 C3 H11 108.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability