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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/STO-3G
See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-191.552280
Energy at 298.15K 
HF Energy-191.484483
Nuclear repulsion energy130.188989
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/STO-3G
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 3784 3784 46.00 56.13 0.30 0.47
2 A 3533 3533 1.67 16.61 0.74 0.85
3 A 3527 3527 3.41 24.84 0.73 0.84
4 A 3495 3495 2.17 37.94 0.75 0.86
5 A 3390 3390 18.88 25.83 0.25 0.40
6 A 3382 3382 4.32 43.10 0.44 0.61
7 A 3354 3354 2.86 39.15 0.02 0.04
8 A 3283 3283 14.94 37.75 0.15 0.26
9 A 1722 1722 1.63 7.67 0.74 0.85
10 A 1713 1713 1.88 1.36 0.75 0.86
11 A 1709 1709 3.93 23.15 0.75 0.86
12 A 1686 1686 0.23 22.19 0.75 0.86
13 A 1641 1641 5.47 3.08 0.68 0.81
14 A 1600 1600 0.31 5.36 0.73 0.85
15 A 1526 1526 9.20 0.98 0.75 0.86
16 A 1465 1465 17.33 17.88 0.75 0.86
17 A 1396 1396 7.80 7.21 0.74 0.85
18 A 1353 1353 2.14 12.61 0.71 0.83
19 A 1237 1237 1.30 3.77 0.44 0.61
20 A 1230 1230 1.97 2.34 0.72 0.84
21 A 1173 1173 9.51 5.39 0.69 0.82
22 A 1084 1084 7.78 4.71 0.69 0.81
23 A 1010 1010 2.34 0.77 0.64 0.78
24 A 941 941 1.56 9.08 0.19 0.32
25 A 842 842 1.64 0.53 0.45 0.62
26 A 482 482 3.28 0.26 0.67 0.80
27 A 350 350 43.27 5.43 0.75 0.86
28 A 297 297 24.34 2.96 0.72 0.84
29 A 208 208 1.21 0.06 0.65 0.79
30 A 121 121 3.10 0.07 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 26267.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26267.0 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/STO-3G
ABC
0.45757 0.16618 0.13969

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.552 -0.533 0.140
C2 -0.659 0.660 -0.300
C3 0.782 0.561 0.294
O4 1.398 -0.663 -0.226
H5 -2.545 -0.467 -0.328
H6 -1.682 -0.539 1.232
H7 -1.086 -1.483 -0.159
H8 -0.587 0.682 -1.400
H9 -1.111 1.612 0.026
H10 0.722 0.550 1.406
H11 1.361 1.467 0.003
H12 2.313 -0.638 0.227

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11 H12
C11.55342.58182.97541.09981.09991.09962.18592.19252.81933.53573.8673
C21.55341.56112.44672.19712.19772.18961.10271.10302.19722.19583.2853
C32.58181.56111.46553.53692.85672.80542.18072.18141.11381.11401.9458
O42.97542.44671.46553.94933.41012.61672.66973.39602.14312.14281.0213
H51.09982.19713.53693.94931.78421.78642.51072.54983.83614.37074.8927
H61.09992.19772.85673.41011.78421.78353.10122.53102.64543.84614.1208
H71.09962.18962.80542.61671.78641.78352.54533.10053.13893.83603.5236
H82.18591.10272.18072.66972.51073.10122.54531.78093.09872.52513.5775
H92.19251.10302.18143.39602.54982.53103.10051.78092.52782.47594.1018
H102.81932.19721.11382.14313.83612.64543.13893.09872.52781.79312.3094
H113.53572.19581.11402.14284.37073.84613.83602.52512.47591.79312.3213
H123.86733.28531.94581.02134.89274.12083.52363.57754.10182.30942.3213

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 111.980 C1 C2 H8 109.598
C1 C2 H9 110.091 C2 C1 H5 110.642
C2 C1 H6 110.680 C2 C1 H7 110.065
C2 C3 O4 107.836 C2 C3 H10 109.310
C2 C3 H11 109.193 C3 C2 H8 108.672
C3 C2 H9 108.708 C3 O4 H12 101.473
O4 C3 H10 111.656 O4 C3 H11 111.618
H5 C1 H6 108.400 H5 C1 H7 108.628
H6 C1 H7 108.358 H8 C2 H9 107.683
H10 C3 H11 107.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability