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

using model chemistry: MP2=FULL/Def2TZVPP

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 MP2=FULL/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/Def2TZVPP
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/Def2TZVPP
 hartrees
Energy at 0K-194.047597
Energy at 298.15K 
HF Energy-193.197646
Nuclear repulsion energy133.483054
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 MP2=FULL/Def2TZVPP
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 39.51 97.33 0.24 0.39
2 A 3184 3184 15.26 33.50 0.75 0.86
3 A 3162 3162 33.77 47.29 0.59 0.74
4 A 3135 3135 13.76 75.34 0.73 0.85
5 A 3093 3093 61.77 100.86 0.14 0.25
6 A 3079 3079 12.65 93.93 0.03 0.06
7 A 3079 3079 16.93 149.98 0.22 0.37
8 A 3038 3038 53.66 119.82 0.08 0.15
9 A 1537 1537 2.79 3.67 0.71 0.83
10 A 1524 1524 6.67 4.24 0.75 0.86
11 A 1511 1511 7.21 8.84 0.75 0.86
12 A 1486 1486 3.16 8.27 0.74 0.85
13 A 1465 1465 3.50 1.79 0.10 0.18
14 A 1421 1421 3.93 0.42 0.61 0.76
15 A 1386 1386 0.61 1.13 0.75 0.86
16 A 1339 1339 14.68 7.19 0.71 0.83
17 A 1288 1288 0.37 4.24 0.74 0.85
18 A 1253 1253 34.81 2.06 0.47 0.64
19 A 1173 1173 5.38 1.19 0.05 0.10
20 A 1136 1136 19.35 3.67 0.51 0.67
21 A 1093 1093 32.29 3.01 0.66 0.79
22 A 999 999 47.03 3.12 0.73 0.85
23 A 936 936 2.08 0.20 0.48 0.65
24 A 891 891 1.45 10.72 0.10 0.18
25 A 780 780 0.72 0.25 0.51 0.68
26 A 480 480 7.93 0.20 0.52 0.69
27 A 330 330 6.91 0.27 0.40 0.57
28 A 254 254 94.79 2.11 0.74 0.85
29 A 230 230 9.27 0.12 0.68 0.81
30 A 139 139 9.28 0.14 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24144.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24144.1 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 MP2=FULL/Def2TZVPP
ABC
0.48093 0.17466 0.14696

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.518 -0.519 0.129
C2 -0.632 0.643 -0.291
C3 0.758 0.547 0.293
O4 1.365 -0.635 -0.216
H5 -2.511 -0.430 -0.302
H6 -1.623 -0.549 1.211
H7 -1.087 -1.461 -0.193
H8 -0.546 0.678 -1.376
H9 -1.071 1.587 0.028
H10 0.695 0.509 1.383
H11 1.340 1.428 0.017
H12 2.236 -0.714 0.176

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.51982.51802.90551.08621.08801.08492.15372.15522.74303.45903.7596
C21.51981.51042.37172.16362.15842.15441.08841.08912.14062.14433.2075
C32.51801.51041.42343.46302.77672.76972.12162.12001.09251.09081.9477
O42.90552.37171.42343.88223.31242.58732.59173.30592.07732.07580.9590
H51.08622.16363.46303.88221.75851.76142.49822.50033.74124.28714.7798
H61.08802.15842.77673.31241.75851.75843.05872.50362.55313.75593.9992
H71.08492.15442.76972.58731.76141.75842.50263.05603.08833.77823.4260
H82.15371.08842.12162.59172.49823.05872.50261.75283.02982.46133.4764
H92.15521.08912.12003.30592.50032.50363.05601.75282.47352.41554.0320
H102.74302.14061.09252.07733.74122.55313.08833.02982.47351.76812.3089
H113.45902.14431.09082.07584.28713.75593.77822.46132.41551.76812.3278
H123.75963.20751.94770.95904.77983.99923.42603.47644.03202.30892.3278

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 112.390 C1 C2 H8 110.229
C1 C2 H9 110.307 C2 C1 H5 111.159
C2 C1 H6 110.630 C2 C1 H7 110.497
C2 C3 O4 107.847 C2 C3 H10 109.600
C2 C3 H11 109.998 C3 C2 H8 108.347
C3 C2 H9 108.187 C3 O4 H12 108.091
O4 C3 H10 110.623 O4 C3 H11 110.611
H5 C1 H6 107.958 H5 C1 H7 108.450
H6 C1 H7 108.041 H8 C2 H9 107.212
H10 C3 H11 108.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability