Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3206 |
3071 |
2.72 |
|
|
|
2 |
A' |
3183 |
3049 |
5.64 |
|
|
|
3 |
A' |
3149 |
3016 |
19.64 |
|
|
|
4 |
A' |
3058 |
2928 |
15.56 |
|
|
|
5 |
A' |
3034 |
2906 |
12.84 |
|
|
|
6 |
A' |
2359 |
2259 |
26.03 |
|
|
|
7 |
A' |
1719 |
1647 |
28.01 |
|
|
|
8 |
A' |
1496 |
1432 |
4.85 |
|
|
|
9 |
A' |
1454 |
1392 |
11.14 |
|
|
|
10 |
A' |
1405 |
1346 |
6.56 |
|
|
|
11 |
A' |
1371 |
1313 |
8.02 |
|
|
|
12 |
A' |
1342 |
1285 |
0.17 |
|
|
|
13 |
A' |
1306 |
1251 |
2.37 |
|
|
|
14 |
A' |
1114 |
1067 |
3.94 |
|
|
|
15 |
A' |
1076 |
1031 |
4.46 |
|
|
|
16 |
A' |
983 |
942 |
1.20 |
|
|
|
17 |
A' |
909 |
870 |
4.19 |
|
|
|
18 |
A' |
578 |
554 |
0.81 |
|
|
|
19 |
A' |
513 |
491 |
0.06 |
|
|
|
20 |
A' |
265 |
253 |
1.53 |
|
|
|
21 |
A' |
150 |
143 |
4.43 |
|
|
|
22 |
A" |
3136 |
3004 |
20.62 |
|
|
|
23 |
A" |
3062 |
2932 |
6.91 |
|
|
|
24 |
A" |
1484 |
1422 |
7.52 |
|
|
|
25 |
A" |
1279 |
1225 |
0.17 |
|
|
|
26 |
A" |
1096 |
1050 |
1.57 |
|
|
|
27 |
A" |
1007 |
964 |
23.75 |
|
|
|
28 |
A" |
856 |
819 |
6.36 |
|
|
|
29 |
A" |
735 |
704 |
0.68 |
|
|
|
30 |
A" |
504 |
482 |
6.23 |
|
|
|
31 |
A" |
254 |
243 |
0.00 |
|
|
|
32 |
A" |
179 |
171 |
0.22 |
|
|
|
33 |
A" |
128 |
123 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23693.3 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 22691.1 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.338 |
|
|
|
2 |
C |
0.285 |
|
|
|
3 |
H |
0.146 |
|
|
|
4 |
C |
-0.224 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
C |
-0.036 |
|
|
|
7 |
H |
0.142 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
C |
-0.250 |
|
|
|
10 |
H |
0.136 |
|
|
|
11 |
H |
0.141 |
|
|
|
12 |
H |
0.141 |
|
|
|
13 |
C |
-0.419 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.099 |
-4.344 |
0.000 |
4.824 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.265 |
6.737 |
0.000 |
y |
6.737 |
-44.442 |
0.000 |
z |
0.000 |
0.000 |
-36.380 |
|
Traceless |
| x | y | z |
x |
3.146 |
6.737 |
0.000 |
y |
6.737 |
-7.620 |
0.000 |
z |
0.000 |
0.000 |
4.474 |
|
Polar |
3z2-r2 | 8.949 |
x2-y2 | 7.177 |
xy | 6.737 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.148 |
-1.833 |
0.000 |
y |
-1.833 |
12.640 |
0.000 |
z |
0.000 |
0.000 |
5.532 |
<r2> (average value of r
2) Å
2
<r2> |
223.976 |
(<r2>)1/2 |
14.966 |