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All results from a given calculation for CH3CH(CH3)CN (Propanenitrile, 2-methyl-)

using model chemistry: B1B95/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-31G**
 hartrees
Energy at 0K-211.269261
Energy at 298.15K-211.276521
HF Energy-211.269261
Nuclear repulsion energy159.327323
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 B1B95/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3182 3038 18.97      
2 A' 3175 3032 32.25      
3 A' 3092 2952 16.41      
4 A' 3082 2942 4.03      
5 A' 2398 2289 9.35      
6 A' 1538 1469 10.00      
7 A' 1529 1460 9.24      
8 A' 1446 1381 3.07      
9 A' 1368 1306 6.34      
10 A' 1208 1154 2.98      
11 A' 1139 1087 5.42      
12 A' 951 908 1.14      
13 A' 787 751 0.67      
14 A' 556 531 1.40      
15 A' 346 331 0.21      
16 A' 285 272 0.94      
17 A' 222 212 2.10      
18 A" 3182 3038 11.87      
19 A" 3173 3029 0.60      
20 A" 3090 2950 15.74      
21 A" 1518 1449 3.80      
22 A" 1516 1447 0.35      
23 A" 1425 1361 4.06      
24 A" 1338 1277 0.44      
25 A" 1152 1100 1.84      
26 A" 986 942 0.39      
27 A" 946 903 2.50      
28 A" 576 550 0.02      
29 A" 230 220 0.01      
30 A" 187 179 4.60      

Unscaled Zero Point Vibrational Energy (zpe) 22810.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 21779.2 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 B1B95/6-31G**
ABC
0.26660 0.13249 0.09698

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.403 -2.176 0.000
C2 0.027 -1.081 0.000
C3 -0.438 0.309 0.000
C4 0.027 1.026 1.270
C5 0.027 1.026 -1.270
H6 -1.533 0.270 0.000
H7 -0.364 2.046 1.278
H8 -0.323 0.514 2.168
H9 1.117 1.077 1.307
H10 -0.364 2.046 -1.278
H11 -0.323 0.514 -2.168
H12 1.117 1.077 -1.307

Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N11.15782.62313.46503.46503.11924.47723.52983.57694.47723.52983.5769
C21.15781.46532.46002.46002.06343.40042.71362.74763.40042.71362.7476
C32.62311.46531.53061.53061.09582.15782.18032.17112.15782.18032.1711
C43.46502.46001.53062.54002.14861.09231.09111.09202.77263.49312.7983
C53.46502.46001.53062.54002.14862.77263.49312.79831.09231.09111.0920
H63.11922.06341.09582.14862.14862.48042.49433.06252.48042.49433.0625
H74.47723.40042.15781.09232.77262.48041.77171.77062.55693.77143.1333
H83.52982.71362.18031.09113.49312.49431.77171.76963.77144.33523.8027
H93.57692.74762.17111.09202.79833.06251.77061.76963.13333.80272.6134
H104.47723.40042.15782.77261.09232.48042.55693.77143.13331.77171.7706
H113.52982.71362.18033.49311.09112.49433.77144.33523.80271.77171.7696
H123.57692.74762.17112.79831.09203.06253.13333.80272.61341.77061.7696

picture of Propanenitrile, 2-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 179.535 C2 C3 C4 110.370
C2 C3 C5 110.370 C2 C3 H6 106.454
C3 C4 H7 109.577 C3 C4 H8 111.429
C3 C4 H9 110.642 C3 C5 H10 109.577
C3 C5 H11 111.429 C3 C5 H12 110.642
C4 C3 C5 112.137 C4 C3 H6 108.658
C5 C3 H6 108.658 H7 C4 H8 108.482
H7 C4 H9 108.319 H8 C4 H9 108.310
H10 C5 H11 108.482 H10 C5 H12 108.319
H11 C5 H12 108.310
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.463      
2 C 0.344      
3 C -0.222      
4 C -0.485      
5 C -0.485      
6 H 0.211      
7 H 0.176      
8 H 0.189      
9 H 0.185      
10 H 0.176      
11 H 0.189      
12 H 0.185      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.123 3.794 0.000 3.957
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.066 1.718 0.000
y 1.718 -38.576 0.000
z 0.000 0.000 -29.536
Traceless
 xyz
x 3.990 1.718 0.000
y 1.718 -8.775 0.000
z 0.000 0.000 4.785
Polar
3z2-r29.570
x2-y28.510
xy1.718
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.499 -0.649 0.000
y -0.649 8.026 0.000
z 0.000 0.000 6.040


<r2> (average value of r2) Å2
<r2> 128.134
(<r2>)1/2 11.320