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All results from a given calculation for C2H6O2 (1,2-Ethanediol)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-229.593227
Energy at 298.15K-229.600417
HF Energy-228.939718
Nuclear repulsion energy130.503248
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 MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3911 3663 0.00      
2 Ag 3099 2902 0.00      
3 Ag 1588 1487 0.00      
4 Ag 1536 1439 0.00      
5 Ag 1316 1232 0.00      
6 Ag 1121 1050 0.00      
7 Ag 1029 964 0.00      
8 Ag 488 457 0.00      
9 Au 3169 2968 105.54      
10 Au 1256 1177 2.52      
11 Au 857 803 4.17      
12 Au 254 238 258.43      
13 Au 134 126 29.84      
14 Bg 3145 2945 0.00      
15 Bg 1341 1256 0.00      
16 Bg 1199 1123 0.00      
17 Bg 248 232 0.00      
18 Bu 3912 3663 58.20      
19 Bu 3103 2906 93.15      
20 Bu 1598 1496 6.98      
21 Bu 1441 1349 9.86      
22 Bu 1211 1134 103.96      
23 Bu 1105 1035 204.47      
24 Bu 299 280 22.64      

Unscaled Zero Point Vibrational Energy (zpe) 19179.5 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 17961.6 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 MP2/6-31G**
ABC
1.01515 0.13449 0.12429

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.756 0.000
C2 0.000 -0.756 0.000
O3 1.366 -1.162 0.000
O4 -1.366 1.162 0.000
H5 1.384 -2.124 0.000
H6 -1.384 2.124 0.000
H7 -0.534 -1.112 0.885
H8 -0.534 -1.112 -0.885
H9 0.534 1.112 0.885
H10 0.534 1.112 -0.885

Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9 H10
C11.51142.35401.42483.19531.94632.13502.13501.09391.0939
C21.51141.42482.35401.94633.19531.09391.09392.13502.1350
O32.35401.42483.58580.96304.28452.09682.09682.57772.5777
O41.42482.35403.58584.28450.96302.57772.57772.09682.0968
H53.19531.94630.96304.28455.07062.34262.34263.46133.4613
H61.94633.19534.28450.96305.07063.46133.46132.34262.3426
H72.13501.09392.09682.57772.34263.46131.77092.46763.0373
H82.13501.09392.09682.57772.34263.46131.77093.03732.4676
H91.09392.13502.57772.09683.46132.34262.46763.03731.7709
H101.09392.13502.57772.09683.46132.34263.03732.46761.7709

picture of 1,2-Ethanediol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 106.553 C1 C2 H7 109.015
C1 C2 H8 109.015 C1 O4 H6 107.619
C2 C1 O4 106.553 C2 C1 H9 109.015
C2 C1 H10 109.015 C2 O3 H5 107.619
O3 C2 H7 112.051 O3 C2 H8 112.051
O4 C1 H9 112.051 O4 C1 H10 112.051
H7 C2 H8 108.085 H9 C1 H10 108.085
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability