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

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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-194.146680
Energy at 298.15K 
HF Energy-193.939202
Nuclear repulsion energy132.553785
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/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 3829 3670 27.23 111.85 0.30 0.46
2 A 3162 3031 21.41 45.43 0.75 0.86
3 A 3135 3005 44.99 61.35 0.61 0.76
4 A 3103 2974 23.40 95.58 0.73 0.84
5 A 3062 2935 21.33 211.91 0.03 0.05
6 A 3058 2931 55.98 35.18 0.24 0.38
7 A 3026 2900 57.24 97.74 0.75 0.86
8 A 2990 2866 67.62 113.29 0.12 0.21
9 A 1515 1452 2.53 6.39 0.69 0.82
10 A 1502 1440 7.12 6.73 0.75 0.85
11 A 1483 1422 6.74 17.85 0.75 0.86
12 A 1469 1408 3.03 14.98 0.73 0.85
13 A 1462 1401 2.85 1.54 0.23 0.37
14 A 1411 1352 3.58 1.96 0.75 0.86
15 A 1377 1320 1.67 1.22 0.75 0.86
16 A 1328 1273 22.72 11.54 0.74 0.85
17 A 1270 1218 1.40 8.26 0.74 0.85
18 A 1256 1204 38.32 3.68 0.60 0.75
19 A 1165 1116 6.48 0.95 0.23 0.38
20 A 1132 1085 15.63 3.73 0.60 0.75
21 A 1087 1041 33.54 3.15 0.71 0.83
22 A 997 956 42.79 4.21 0.75 0.86
23 A 930 891 2.29 0.42 0.60 0.75
24 A 884 847 1.64 10.28 0.16 0.27
25 A 780 748 0.72 0.48 0.51 0.68
26 A 480 460 7.49 0.26 0.45 0.62
27 A 332 318 8.11 0.32 0.54 0.70
28 A 261 250 99.21 4.28 0.74 0.85
29 A 236 226 2.35 0.08 0.70 0.82
30 A 150 144 7.43 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 23934.9 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 22941.6 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 B2PLYP=FULL/cc-pVDZ
ABC
0.47490 0.17242 0.14507

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.531 -0.517 0.130
C2 -0.633 0.647 -0.287
C3 0.771 0.546 0.290
O4 1.368 -0.640 -0.221
H5 -2.524 -0.444 -0.338
H6 -1.673 -0.535 1.223
H7 -1.076 -1.473 -0.166
H8 -0.549 0.683 -1.386
H9 -1.073 1.607 0.032
H10 0.716 0.522 1.397
H11 1.358 1.442 0.008
H12 2.230 -0.738 0.202

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.52842.54072.92271.10031.10251.09892.16872.17572.78073.49233.7684
C21.52841.52132.38032.18462.18142.16961.10291.10322.16132.16343.2182
C32.54071.52131.42313.49792.83032.77462.13822.14281.10881.10731.9461
O42.92272.38031.42313.89933.36782.58302.60503.32762.09622.09470.9652
H51.10032.18463.49793.89931.77981.78452.50492.54063.80004.32994.7943
H61.10252.18142.83033.36781.77981.77903.09102.52332.61743.81674.0397
H71.09892.16962.77462.58301.78451.77902.53333.08683.10383.80153.4073
H82.16871.10292.13822.60502.50493.09102.53331.77183.06172.48073.5026
H92.17571.10322.14283.32762.54062.52333.08681.77182.49812.43594.0547
H102.78072.16131.10882.09623.80002.61743.10383.06172.49811.78612.3047
H113.49232.16341.10732.09474.32993.81673.80152.48072.43591.78612.3564
H123.76843.21821.94610.96524.79434.03973.40733.50264.05472.30472.3564

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 112.835 C1 C2 H8 109.959
C1 C2 H9 110.491 C2 C1 H5 111.369
C2 C1 H6 110.985 C2 C1 H7 110.264
C2 C3 O4 107.838 C2 C3 H10 109.526
C2 C3 H11 109.771 C3 C2 H8 108.074
C3 C2 H9 108.412 C3 O4 H12 107.597
O4 C3 H10 111.160 O4 C3 H11 111.135
H5 C1 H6 107.797 H5 C1 H7 108.473
H6 C1 H7 107.830 H8 C2 H9 106.861
H10 C3 H11 107.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability