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All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C1)

Jump to S1C2
Vibrational Frequencies calculated at MP2/TZVP
Rotational Constants (cm-1) from geometry optimized at MP2/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-268.929032
Energy at 298.15K-268.939116
HF Energy-268.068485
Nuclear repulsion energy195.156202
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/TZVP
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 3870 3669 37.04      
2 A 3803 3605 130.49      
3 A 3155 2990 27.98      
4 A 3152 2988 39.30      
5 A 3114 2951 50.17      
6 A 3090 2929 10.15      
7 A 3057 2898 53.09      
8 A 3033 2875 60.66      
9 A 1550 1470 2.63      
10 A 1535 1455 2.06      
11 A 1490 1412 49.43      
12 A 1481 1404 22.13      
13 A 1475 1398 6.36      
14 A 1420 1346 1.09      
15 A 1401 1328 1.50      
16 A 1329 1260 21.36      
17 A 1300 1232 6.74      
18 A 1252 1186 6.65      
19 A 1212 1149 51.45      
20 A 1161 1101 26.42      
21 A 1116 1058 8.47      
22 A 1105 1048 131.74      
23 A 976 925 1.92      
24 A 938 889 2.97      
25 A 925 877 13.17      
26 A 835 791 11.32      
27 A 573 543 138.47      
28 A 508 482 2.64      
29 A 400 379 5.59      
30 A 332 315 20.15      
31 A 284 269 87.31      
32 A 203 193 2.25      
33 A 113 107 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 25594.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 24260.8 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/TZVP
ABC
0.25745 0.13200 0.09654

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.010 1.024 -0.362
C2 1.286 0.463 0.174
C3 -1.229 0.420 0.318
H4 -0.067 0.804 -1.429
H5 -0.002 2.111 -0.240
O6 1.284 -0.947 -0.081
O7 -1.522 -0.892 -0.142
H8 2.084 -1.324 0.300
H9 -0.690 -1.378 -0.093
H10 2.142 0.954 -0.303
H11 1.340 0.655 1.252
H12 -1.067 0.423 1.404
H13 -2.116 1.019 0.114

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 O6 O7 H8 H9 H10 H11 H12 H13
C11.51091.52111.09121.09352.37422.45073.21502.51122.15392.13702.14422.1592
C21.51092.52002.12592.13241.43263.13441.96092.71411.09531.09632.65573.4479
C31.52112.52002.13302.16242.88811.42043.74421.92163.46892.74421.09821.0893
H41.09122.12592.13301.76842.58982.57843.48472.63342.48433.03233.02852.5743
H51.09352.13242.16241.76843.32073.36684.05483.55922.43742.48022.58552.4053
O62.37421.43262.88812.58983.32072.80740.96302.02022.09662.08423.09973.9319
O72.45073.13441.42042.57843.36682.80743.65910.96574.10573.53972.08002.0171
H83.21501.96093.74423.48474.05480.96303.65912.80202.35622.31843.76874.8129
H92.51122.71411.92162.63343.55922.02020.96572.80203.67413.17202.37222.7971
H102.15391.09533.46892.48432.43742.09664.10572.35623.67411.77483.67314.2787
H112.13701.09632.74423.03232.48022.08423.53972.31843.17201.77482.42333.6569
H122.14422.65571.09823.02852.58553.09972.08003.76872.37223.67312.42331.7656
H132.15923.44791.08932.57432.40533.93192.01714.81292.79714.27873.65691.7656

picture of 1,3-Propanediol state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O6 107.500 C1 C2 H10 110.448
C1 C2 H11 109.058 C1 C3 O7 112.803
C1 C3 H12 108.822 C1 C3 H13 110.525
C2 C1 C3 112.424 C2 C1 H4 108.487
C2 C1 H5 108.864 C2 O6 H8 108.282
C3 C1 H4 108.349 C3 C1 H5 110.523
C3 O7 H9 105.707 H4 C1 H5 108.079
O6 C2 H10 111.369 O6 C2 H11 110.295
O7 C3 H12 110.701 O7 C3 H13 106.224
H10 C2 H11 108.154 H12 C3 H13 107.631
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability