Vibrational Frequencies calculated at B1B95/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3258 |
3107 |
5.75 |
|
|
|
2 |
A1 |
3242 |
3092 |
12.19 |
|
|
|
3 |
A1 |
3223 |
3074 |
0.01 |
|
|
|
4 |
A1 |
2326 |
2219 |
29.95 |
|
|
|
5 |
A1 |
1679 |
1602 |
1.00 |
|
|
|
6 |
A1 |
1554 |
1482 |
11.57 |
|
|
|
7 |
A1 |
1249 |
1191 |
0.15 |
|
|
|
8 |
A1 |
1235 |
1178 |
1.48 |
|
|
|
9 |
A1 |
1070 |
1020 |
3.47 |
|
|
|
10 |
A1 |
1036 |
988 |
0.39 |
|
|
|
11 |
A1 |
784 |
748 |
2.40 |
|
|
|
12 |
A1 |
473 |
451 |
0.02 |
|
|
|
13 |
A2 |
1018 |
971 |
0.00 |
|
|
|
14 |
A2 |
885 |
844 |
0.00 |
|
|
|
15 |
A2 |
416 |
397 |
0.00 |
|
|
|
16 |
B1 |
1051 |
1002 |
0.09 |
|
|
|
17 |
B1 |
973 |
928 |
4.00 |
|
|
|
18 |
B1 |
803 |
766 |
45.04 |
|
|
|
19 |
B1 |
723 |
690 |
40.91 |
|
|
|
20 |
B1 |
579 |
552 |
14.87 |
|
|
|
21 |
B1 |
387 |
369 |
0.49 |
|
|
|
22 |
B1 |
146 |
140 |
1.67 |
|
|
|
23 |
B2 |
3252 |
3101 |
14.18 |
|
|
|
24 |
B2 |
3233 |
3084 |
3.48 |
|
|
|
25 |
B2 |
1652 |
1576 |
1.28 |
|
|
|
26 |
B2 |
1507 |
1438 |
7.97 |
|
|
|
27 |
B2 |
1395 |
1330 |
1.76 |
|
|
|
28 |
B2 |
1374 |
1310 |
0.75 |
|
|
|
29 |
B2 |
1226 |
1169 |
0.06 |
|
|
|
30 |
B2 |
1129 |
1077 |
3.99 |
|
|
|
31 |
B2 |
647 |
617 |
0.06 |
|
|
|
32 |
B2 |
561 |
535 |
0.03 |
|
|
|
33 |
B2 |
160 |
153 |
3.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22122.9 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 21098.7 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.255 |
|
|
|
2 |
C |
-0.011 |
|
|
|
3 |
C |
0.031 |
|
|
|
4 |
C |
-0.090 |
|
|
|
5 |
C |
-0.090 |
|
|
|
6 |
C |
-0.167 |
|
|
|
7 |
C |
-0.167 |
|
|
|
8 |
C |
-0.131 |
|
|
|
9 |
H |
0.186 |
|
|
|
10 |
H |
0.186 |
|
|
|
11 |
H |
0.170 |
|
|
|
12 |
H |
0.170 |
|
|
|
13 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-4.560 |
4.560 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.153 |
0.000 |
0.000 |
y |
0.000 |
-38.702 |
0.000 |
z |
0.000 |
0.000 |
-55.563 |
|
Traceless |
| x | y | z |
x |
-1.021 |
0.000 |
0.000 |
y |
0.000 |
13.157 |
0.000 |
z |
0.000 |
0.000 |
-12.136 |
|
Polar |
3z2-r2 | -24.271 |
x2-y2 | -9.452 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.567 |
0.000 |
0.000 |
y |
0.000 |
10.816 |
0.000 |
z |
0.000 |
0.000 |
16.238 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |