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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-194.177389
Energy at 298.15K 
HF Energy-193.957999
Nuclear repulsion energy132.186029
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/aug-cc-pVDZ
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 3844 3698 30.87 111.93 0.21 0.35
2 A 3149 3028 24.32 35.60 0.75 0.85
3 A 3125 3005 49.00 54.93 0.54 0.70
4 A 3098 2980 20.39 78.81 0.73 0.84
5 A 3063 2946 71.77 132.44 0.14 0.24
6 A 3052 2935 33.48 195.51 0.03 0.05
7 A 3048 2932 5.02 83.98 0.49 0.66
8 A 3012 2897 59.86 123.45 0.08 0.15
9 A 1510 1452 1.96 3.13 0.73 0.85
10 A 1496 1438 7.67 1.59 0.75 0.86
11 A 1483 1426 6.68 6.59 0.75 0.86
12 A 1468 1412 2.19 7.57 0.73 0.84
13 A 1439 1384 4.31 0.87 0.22 0.36
14 A 1404 1350 3.52 0.33 0.73 0.85
15 A 1369 1317 1.20 0.83 0.70 0.83
16 A 1320 1269 17.75 4.97 0.72 0.84
17 A 1265 1217 0.28 2.89 0.72 0.83
18 A 1245 1198 34.52 1.97 0.26 0.42
19 A 1159 1115 4.12 1.52 0.11 0.20
20 A 1112 1070 14.28 3.85 0.49 0.66
21 A 1080 1039 33.02 3.18 0.63 0.77
22 A 979 942 53.05 3.67 0.69 0.81
23 A 922 886 2.17 0.35 0.60 0.75
24 A 875 841 0.72 13.03 0.08 0.15
25 A 769 740 0.97 0.34 0.29 0.46
26 A 476 457 7.92 0.24 0.50 0.67
27 A 328 316 10.17 0.40 0.36 0.53
28 A 259 249 96.03 1.58 0.71 0.83
29 A 224 215 3.19 0.07 0.39 0.57
30 A 138 132 8.61 0.14 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 23853.7 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 22942.5 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/aug-cc-pVDZ
ABC
0.47732 0.16970 0.14344

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.543 -0.517 0.129
C2 -0.635 0.640 -0.294
C3 0.764 0.550 0.296
O4 1.388 -0.638 -0.215
H5 -2.543 -0.413 -0.314
H6 -1.661 -0.543 1.223
H7 -1.124 -1.478 -0.190
H8 -0.548 0.670 -1.390
H9 -1.072 1.600 0.021
H10 0.709 0.509 1.397
H11 1.351 1.439 0.013
H12 2.268 -0.714 0.168

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.53032.54782.95371.09811.09991.09662.16992.17102.78083.49543.8171
C21.53031.52082.39382.17922.17982.17641.10001.10082.16382.16273.2365
C32.54781.52081.43563.49792.81722.81372.13932.13301.10381.10231.9690
O42.95372.39381.43563.93813.37182.64872.61523.33392.09172.09030.9632
H51.09812.17923.49793.93811.77621.77842.51232.51513.78834.32434.8446
H61.09992.17982.81723.37181.77621.77713.08822.52642.59893.80364.0721
H71.09662.17642.81372.64871.77841.77712.52763.08573.13523.83153.4959
H82.16991.10002.13932.61522.51233.08822.52761.76883.06152.48273.5034
H92.17101.10082.13303.33392.51512.52643.08571.76882.50122.42864.0664
H102.78082.16381.10382.09173.78832.59893.13523.06152.50121.78742.3324
H113.49542.16271.10232.09034.32433.80363.83152.48272.42861.78742.3459
H123.81713.23651.96900.96324.84464.07213.49593.50344.06642.33242.3459

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 113.238 C1 C2 H8 110.091
C1 C2 H9 110.130 C2 C1 H5 110.937
C2 C1 H6 110.880 C2 C1 H7 110.807
C2 C3 O4 108.095 C2 C3 H10 110.043
C2 C3 H11 110.043 C3 C2 H8 108.355
C3 C2 H9 107.829 C3 O4 H12 108.735
O4 C3 H10 110.228 O4 C3 H11 110.202
H5 C1 H6 107.824 H5 C1 H7 108.257
H6 C1 H7 108.015 H8 C2 H9 106.974
H10 C3 H11 108.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability