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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-194.149752
Energy at 298.15K 
HF Energy-193.941053
Nuclear repulsion energy132.834577
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 3868 3868 17.74 112.78 0.30 0.46
2 A 3185 3185 23.50 38.57 0.74 0.85
3 A 3157 3157 47.28 53.27 0.62 0.76
4 A 3126 3126 22.65 79.44 0.75 0.85
5 A 3084 3084 10.99 179.30 0.01 0.02
6 A 3083 3083 61.35 24.65 0.57 0.73
7 A 3053 3053 55.21 80.51 0.75 0.86
8 A 3017 3017 63.79 93.79 0.12 0.22
9 A 1563 1563 3.15 6.93 0.67 0.81
10 A 1549 1549 6.04 8.88 0.75 0.86
11 A 1534 1534 6.11 21.11 0.75 0.86
12 A 1517 1517 1.93 17.78 0.75 0.86
13 A 1483 1483 6.97 2.36 0.50 0.67
14 A 1447 1447 2.62 3.37 0.74 0.85
15 A 1407 1407 2.40 1.24 0.74 0.85
16 A 1348 1348 18.54 16.15 0.73 0.85
17 A 1291 1291 0.48 9.27 0.75 0.85
18 A 1268 1268 45.33 6.21 0.71 0.83
19 A 1185 1185 7.12 1.65 0.43 0.60
20 A 1142 1142 8.11 3.64 0.56 0.72
21 A 1088 1088 45.69 3.05 0.68 0.81
22 A 1006 1006 42.13 4.62 0.73 0.85
23 A 944 944 2.72 0.53 0.73 0.85
24 A 884 884 1.66 10.00 0.18 0.30
25 A 788 788 0.74 0.60 0.51 0.67
26 A 486 486 8.00 0.26 0.51 0.68
27 A 334 334 9.91 0.48 0.56 0.72
28 A 262 262 113.01 4.65 0.74 0.85
29 A 233 233 2.21 0.06 0.62 0.76
30 A 150 150 7.94 0.12 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24240.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24240.7 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**
ABC
0.47786 0.17247 0.14513

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 -1.531 -0.518 0.129
C2 -0.634 0.645 -0.288
C3 0.768 0.548 0.290
O4 1.371 -0.639 -0.218
H5 -2.523 -0.430 -0.316
H6 -1.653 -0.546 1.215
H7 -1.096 -1.466 -0.184
H8 -0.552 0.683 -1.377
H9 -1.070 1.596 0.032
H10 0.714 0.523 1.387
H11 1.350 1.435 0.008
H12 2.237 -0.733 0.193

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52692.53922.92531.09121.09291.08932.16102.16592.77603.48273.7742
C21.52691.51942.38172.17402.17192.16331.09341.09432.15352.15563.2200
C32.53921.51941.42443.48662.81372.78442.13092.13221.09921.09811.9505
O42.92532.38171.42443.90123.34802.60192.60553.31942.08762.08670.9630
H51.09122.17403.48663.90121.76481.76892.49992.51733.78024.31104.7966
H61.09292.17192.81373.34801.76481.76493.07312.51602.60343.79514.0260
H71.08932.16332.78442.60191.76891.76492.51693.06983.11453.79933.4327
H82.16101.09342.13092.60552.49993.07312.51691.75773.04512.47063.4996
H92.16591.09432.13223.31942.51732.51603.06981.75772.48482.42564.0479
H102.77602.15351.09922.08763.78022.60343.11453.04512.48481.77182.3063
H113.48272.15561.09812.08674.31103.79513.79932.47062.42561.77182.3498
H123.77423.22001.95050.96304.79664.02603.43273.49964.04792.30632.3498

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 112.928 C1 C2 H8 110.018
C1 C2 H9 110.348 C2 C1 H5 111.184
C2 C1 H6 110.913 C2 C1 H7 110.441
C2 C3 O4 107.962 C2 C3 H10 109.611
C2 C3 H11 109.841 C3 C2 H8 108.184
C3 C2 H9 108.232 C3 O4 H12 108.009
O4 C3 H10 110.975 O4 C3 H11 110.967
H5 C1 H6 107.809 H5 C1 H7 108.429
H6 C1 H7 107.947 H8 C2 H9 106.921
H10 C3 H11 107.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability