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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-194.045241
Energy at 298.15K 
HF Energy-193.187567
Nuclear repulsion energy133.524164
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/6-311+G(3df,2p)
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 3892 3669 42.33 95.37 0.22 0.35
2 A 3189 3007 15.24 32.86 0.75 0.86
3 A 3167 2986 32.77 48.17 0.60 0.75
4 A 3137 2957 14.83 69.35 0.73 0.85
5 A 3097 2919 59.34 92.28 0.27 0.42
6 A 3083 2907 20.69 132.62 0.01 0.03
7 A 3080 2904 6.78 129.82 0.20 0.33
8 A 3041 2867 53.37 114.13 0.08 0.14
9 A 1543 1454 3.21 3.07 0.75 0.86
10 A 1531 1444 7.43 2.29 0.75 0.86
11 A 1518 1431 7.62 6.17 0.75 0.86
12 A 1495 1409 3.33 6.22 0.71 0.83
13 A 1460 1376 4.11 1.08 0.14 0.25
14 A 1423 1341 3.66 0.26 0.62 0.77
15 A 1390 1310 0.67 0.83 0.74 0.85
16 A 1335 1259 13.91 4.84 0.70 0.82
17 A 1288 1214 0.54 2.55 0.74 0.85
18 A 1248 1176 34.93 1.66 0.37 0.54
19 A 1176 1109 5.77 1.21 0.08 0.14
20 A 1137 1072 21.85 4.02 0.41 0.58
21 A 1093 1030 32.51 2.86 0.63 0.78
22 A 1002 944 47.67 2.90 0.66 0.80
23 A 937 883 1.80 0.25 0.52 0.69
24 A 893 842 1.59 11.54 0.08 0.14
25 A 781 736 0.71 0.27 0.29 0.45
26 A 482 455 8.22 0.20 0.50 0.67
27 A 333 314 5.88 0.25 0.32 0.48
28 A 253 239 100.16 1.27 0.73 0.84
29 A 233 220 9.01 0.08 0.60 0.75
30 A 144 136 10.06 0.12 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24189.7 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 22803.6 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/6-311+G(3df,2p)
ABC
0.48204 0.17467 0.14714

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.518 -0.516 0.129
C2 -0.630 0.642 -0.292
C3 0.757 0.546 0.295
O4 1.364 -0.633 -0.215
H5 -2.513 -0.426 -0.300
H6 -1.623 -0.548 1.212
H7 -1.093 -1.462 -0.194
H8 -0.542 0.675 -1.378
H9 -1.068 1.589 0.023
H10 0.694 0.503 1.387
H11 1.343 1.427 0.022
H12 2.242 -0.718 0.160

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.51872.51632.90461.08741.08921.08612.15462.15582.74133.45983.7652
C21.51871.50942.36772.16442.15972.15641.09001.09062.14272.14643.2093
C32.51631.50941.42053.46292.77532.77392.12192.12031.09421.09251.9541
O42.90462.36771.42053.88343.31152.59322.58693.30312.07472.07320.9586
H51.08742.16443.46293.88341.75911.76142.50202.50033.74074.28974.7860
H61.08922.15972.77533.31151.75911.75943.06182.50822.55023.75654.0089
H71.08612.15642.77392.59321.76141.75942.50453.05953.09113.78493.4352
H82.15461.09002.12192.58692.50203.06182.50451.75393.03322.46493.4715
H92.15581.09062.12033.30312.50032.50823.05951.75392.47942.41654.0371
H102.74132.14271.09422.07473.74072.55023.09113.03322.47941.77102.3213
H113.45982.14641.09252.07324.28973.75653.78492.46492.41651.77102.3293
H123.76523.20931.95410.95864.78604.00893.43523.47154.03712.32132.3293

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 112.401 C1 C2 H8 110.288
C1 C2 H9 110.348 C2 C1 H5 111.231
C2 C1 H6 110.740 C2 C1 H7 110.670
C2 C3 O4 107.786 C2 C3 H10 109.742
C2 C3 H11 110.132 C3 C2 H8 108.351
C3 C2 H9 108.191 C3 O4 H12 108.895
O4 C3 H10 110.510 O4 C3 H11 110.502
H5 C1 H6 107.840 H5 C1 H7 108.278
H6 C1 H7 107.960 H8 C2 H9 107.084
H10 C3 H11 108.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability