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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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(2df,p)
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-194.192069
Energy at 298.15K 
HF Energy-193.949024
Nuclear repulsion energy133.023676
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(2df,p)
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 3871 3871 24.48 101.02 0.29 0.45
2 A 3171 3171 20.26 34.58 0.75 0.85
3 A 3144 3144 39.80 51.41 0.62 0.76
4 A 3113 3113 19.23 77.24 0.73 0.84
5 A 3073 3073 14.20 138.17 0.02 0.03
6 A 3072 3072 48.95 57.82 0.16 0.27
7 A 3038 3038 48.00 76.73 0.75 0.86
8 A 3004 3004 58.51 91.79 0.12 0.21
9 A 1544 1544 2.52 5.23 0.67 0.80
10 A 1533 1533 5.42 7.35 0.75 0.86
11 A 1518 1518 5.59 18.00 0.75 0.86
12 A 1499 1499 1.86 14.40 0.75 0.86
13 A 1473 1473 6.36 1.52 0.49 0.66
14 A 1425 1425 2.78 2.37 0.74 0.85
15 A 1393 1393 2.01 1.19 0.75 0.85
16 A 1341 1341 19.83 12.47 0.73 0.85
17 A 1283 1283 0.57 7.52 0.74 0.85
18 A 1264 1264 38.16 4.91 0.68 0.81
19 A 1177 1177 5.99 1.41 0.27 0.43
20 A 1139 1139 11.80 3.19 0.52 0.68
21 A 1083 1083 38.77 2.89 0.68 0.81
22 A 1000 1000 40.23 4.11 0.73 0.85
23 A 936 936 2.26 0.41 0.72 0.84
24 A 882 882 1.51 10.23 0.15 0.26
25 A 782 782 0.65 0.48 0.45 0.62
26 A 480 480 7.06 0.22 0.49 0.66
27 A 329 329 7.87 0.31 0.48 0.65
28 A 258 258 98.92 3.39 0.74 0.85
29 A 230 230 1.92 0.06 0.71 0.83
30 A 147 147 7.48 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 24099.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24099.7 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(2df,p)
ABC
0.47842 0.17316 0.14578

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.528 -0.517 0.129
C2 -0.632 0.647 -0.289
C3 0.768 0.544 0.292
O4 1.367 -0.637 -0.220
H5 -2.517 -0.437 -0.323
H6 -1.657 -0.540 1.214
H7 -1.085 -1.465 -0.175
H8 -0.548 0.682 -1.378
H9 -1.068 1.598 0.029
H10 0.711 0.513 1.389
H11 1.353 1.432 0.017
H12 2.228 -0.736 0.191

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52682.53442.91771.09131.09311.08972.16122.16672.76773.47993.7622
C21.52681.51912.37622.17532.17202.16301.09361.09402.15342.15633.2123
C32.53441.51911.41963.48392.81212.77332.13082.13371.09941.09821.9442
O42.91772.37621.41963.89063.34822.58842.59723.31462.08382.08260.9591
H51.09132.17533.48393.89061.76501.76902.49922.52333.77624.31174.7822
H61.09312.17202.81213.34821.76501.76483.07342.51422.59753.79254.0223
H71.08972.16302.77332.58841.76901.76482.51933.07023.09643.79173.4118
H82.16121.09362.13082.59722.49923.07342.51931.75833.04532.47423.4893
H92.16671.09402.13373.31462.52332.51423.07021.75832.48892.42704.0422
H102.76772.15341.09942.08383.77622.59753.09643.04532.48891.77232.3016
H113.47992.15631.09822.08264.31173.79253.79172.47422.42701.77232.3446
H123.76223.21231.94420.95914.78224.02233.41183.48934.04222.30162.3446

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 112.624 C1 C2 H8 110.029
C1 C2 H9 110.440 C2 C1 H5 111.287
C2 C1 H6 110.918 C2 C1 H7 110.402
C2 C3 O4 107.866 C2 C3 H10 109.609
C2 C3 H11 109.904 C3 C2 H8 108.183
C3 C2 H9 108.385 C3 O4 H12 108.074
O4 C3 H10 110.992 O4 C3 H11 110.971
H5 C1 H6 107.801 H5 C1 H7 108.410
H6 C1 H7 107.903 H8 C2 H9 106.988
H10 C3 H11 107.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability