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All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

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-210.059160
Energy at 298.15K-210.063726
Nuclear repulsion energy141.997784
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 3223 3078 3.64      
2 A 3193 3049 9.13      
3 A 3168 3025 1.88      
4 A 3060 2921 7.92      
5 A 2364 2257 16.37      
6 A 1722 1644 16.50      
7 A 1489 1422 14.93      
8 A 1433 1368 6.12      
9 A 1395 1332 3.06      
10 A 1259 1202 0.33      
11 A 1129 1078 0.29      
12 A 977 933 14.72      
13 A 923 881 2.47      
14 A 668 637 2.05      
15 A 401 383 0.12      
16 A 159 152 4.58      
17 A 3124 2983 8.75      
18 A 1484 1417 9.02      
19 A 1064 1016 0.04      
20 A 987 942 0.70      
21 A 755 721 38.12      
22 A 535 511 1.91      
23 A 290 277 3.41      
24 A 161 153 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 17480.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 16690.6 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 B1B95/6-31G**
ABC
0.40241 0.11634 0.09177

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)
C1 -1.214 0.245 0.000
N2 -2.211 -0.352 0.000
C3 0.000 0.992 0.000
H4 -0.104 2.072 0.000
C5 1.209 0.414 0.000
H6 2.073 1.073 0.000
C7 1.476 -1.049 0.000
H8 0.553 -1.630 0.000
H9 2.067 -1.329 0.877
H10 2.067 -1.329 -0.877

Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 C7 H8 H9 H10
C11.16231.42562.13732.42893.39022.98492.57633.74353.7435
N21.16232.58793.21153.50514.51563.75243.04544.47544.4754
C31.42562.58791.08451.34012.07502.51872.67983.22973.2297
H42.13733.21151.08452.11502.39593.49793.75954.12924.1292
C52.42893.50511.34012.11501.08711.48702.14662.13172.1317
H63.39024.51562.07502.39591.08712.20463.10132.55742.5574
C72.98493.75242.51873.49791.48702.20461.09051.09451.0945
H82.57633.04542.67983.75952.14663.10131.09051.77571.7757
H93.74354.47543.22974.12922.13172.55741.09451.77571.7548
H103.74354.47543.22974.12922.13172.55741.09451.77571.7548

picture of (Z)-2-Butenenitrile state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H4 116.086 C1 C3 C5 122.825
N2 C1 C3 179.297 C3 C5 H6 117.110
C3 C5 C7 125.901 H4 C3 C5 121.089
C5 C7 H8 111.857 C5 C7 H9 110.413
C5 C7 H10 110.413 H6 C5 C7 116.988
H8 C7 H9 108.709 H8 C7 H10 108.709
H9 C7 H10 106.575
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 C 0.285      
2 N -0.466      
3 C -0.116      
4 H 0.162      
5 C -0.052      
6 H 0.135      
7 C -0.409      
8 H 0.160      
9 H 0.152      
10 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  3.971 1.170 0.000 4.140
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.461 -2.501 0.000
y -2.501 -26.720 0.000
z 0.000 0.000 -30.267
Traceless
 xyz
x -5.968 -2.501 0.000
y -2.501 5.644 0.000
z 0.000 0.000 0.324
Polar
3z2-r20.648
x2-y2-7.741
xy-2.501
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.990 -0.026 0.000
y -0.026 6.334 0.000
z 0.000 0.000 3.689


<r2> (average value of r2) Å2
<r2> 125.049
(<r2>)1/2 11.183