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

using model chemistry: MP2/daug-cc-pVTZ

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/daug-cc-pVTZ
 hartrees
Energy at 0K-193.984918
Energy at 298.15K 
HF Energy-193.192988
Nuclear repulsion energy133.118935
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/daug-cc-pVTZ
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 3848 3848 39.26 102.59 0.19 0.32
2 A 3175 3175 15.82 31.61 0.75 0.86
3 A 3153 3153 34.02 47.98 0.58 0.74
4 A 3126 3126 13.95 71.54 0.73 0.85
5 A 3087 3087 58.58 97.12 0.25 0.40
6 A 3071 3071 5.94 51.41 0.53 0.69
7 A 3070 3070 22.38 234.15 0.02 0.04
8 A 3033 3033 52.75 129.74 0.07 0.13
9 A 1537 1537 2.84 2.76 0.74 0.85
10 A 1526 1526 6.57 2.24 0.75 0.86
11 A 1514 1514 7.02 5.87 0.75 0.86
12 A 1492 1492 2.91 6.21 0.73 0.84
13 A 1452 1452 4.92 0.87 0.22 0.36
14 A 1416 1416 3.15 0.21 0.73 0.85
15 A 1384 1384 0.88 0.83 0.72 0.84
16 A 1332 1332 13.41 4.33 0.69 0.82
17 A 1280 1280 0.21 2.43 0.72 0.84
18 A 1246 1246 33.20 1.66 0.27 0.42
19 A 1170 1170 4.84 1.54 0.09 0.16
20 A 1126 1126 16.16 4.03 0.42 0.59
21 A 1087 1087 34.75 2.77 0.63 0.77
22 A 992 992 50.77 3.17 0.64 0.78
23 A 934 934 1.91 0.26 0.60 0.75
24 A 886 886 1.16 12.71 0.07 0.13
25 A 778 778 0.84 0.30 0.26 0.41
26 A 477 477 8.00 0.23 0.53 0.69
27 A 328 328 6.28 0.31 0.31 0.48
28 A 252 252 89.46 1.25 0.70 0.83
29 A 230 230 11.27 0.11 0.61 0.76
30 A 141 141 10.48 0.13 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 24069.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 24069.6 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/daug-cc-pVTZ
ABC
0.47827 0.17376 0.14624

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/daug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.521 -0.520 0.130
C2 -0.633 0.644 -0.293
C3 0.758 0.550 0.295
O4 1.368 -0.636 -0.217
H5 -2.517 -0.431 -0.304
H6 -1.629 -0.547 1.215
H7 -1.090 -1.466 -0.191
H8 -0.545 0.676 -1.381
H9 -1.073 1.592 0.024
H10 0.697 0.507 1.388
H11 1.345 1.430 0.018
H12 2.246 -0.715 0.171

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52322.52332.91271.08931.09101.08792.15922.16092.74913.46863.7722
C21.52321.51352.37732.16862.16402.16061.09161.09222.14812.15183.2170
C32.52331.51351.42923.47072.78332.77762.12672.12421.09531.09371.9568
O42.91272.37731.42923.89143.32282.59462.59613.31432.08142.08030.9621
H51.08932.16863.47073.89141.76331.76562.50422.50693.75114.29934.7942
H61.09102.16402.78333.32281.76331.76343.06702.51042.55923.76664.0161
H71.08792.16062.77762.59461.76561.76342.50983.06503.09443.78953.4381
H82.15921.09162.12672.59612.50423.06702.50981.75773.03932.46983.4830
H92.16091.09222.12423.31432.50692.51043.06501.75772.48442.42384.0445
H102.74912.14811.09532.08143.75112.55923.09443.03932.48441.77472.3178
H113.46862.15181.09372.08034.29933.76663.78952.46982.42381.77472.3317
H123.77223.21701.95680.96214.79424.01613.43813.48304.04452.31782.3317

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 112.391 C1 C2 H8 110.245
C1 C2 H9 110.342 C2 C1 H5 111.129
C2 C1 H6 110.655 C2 C1 H7 110.567
C2 C3 O4 107.740 C2 C3 H10 109.816
C2 C3 H11 110.205 C3 C2 H8 108.362
C3 C2 H9 108.127 C3 O4 H12 108.240
O4 C3 H10 110.372 O4 C3 H11 110.378
H5 C1 H6 107.946 H5 C1 H7 108.380
H6 C1 H7 108.055 H8 C2 H9 107.204
H10 C3 H11 108.333
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability