Vibrational Frequencies calculated at B1B95/cc-pVDZ
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' |
3682 |
3539 |
99.88 |
|
|
|
2 |
A' |
3271 |
3144 |
0.41 |
|
|
|
3 |
A' |
3207 |
3082 |
15.59 |
|
|
|
4 |
A' |
3197 |
3073 |
15.22 |
|
|
|
5 |
A' |
1699 |
1634 |
60.67 |
|
|
|
6 |
A' |
1665 |
1600 |
81.32 |
|
|
|
7 |
A' |
1564 |
1503 |
29.48 |
|
|
|
8 |
A' |
1516 |
1457 |
3.91 |
|
|
|
9 |
A' |
1460 |
1404 |
82.10 |
|
|
|
10 |
A' |
1433 |
1378 |
17.12 |
|
|
|
11 |
A' |
1390 |
1336 |
56.62 |
|
|
|
12 |
A' |
1342 |
1290 |
19.44 |
|
|
|
13 |
A' |
1325 |
1273 |
6.24 |
|
|
|
14 |
A' |
1293 |
1243 |
22.77 |
|
|
|
15 |
A' |
1215 |
1168 |
8.78 |
|
|
|
16 |
A' |
1154 |
1109 |
6.19 |
|
|
|
17 |
A' |
1093 |
1050 |
12.26 |
|
|
|
18 |
A' |
950 |
913 |
1.47 |
|
|
|
19 |
A' |
916 |
881 |
11.77 |
|
|
|
20 |
A' |
817 |
786 |
14.94 |
|
|
|
21 |
A' |
659 |
633 |
0.51 |
|
|
|
22 |
A' |
569 |
547 |
4.29 |
|
|
|
23 |
A' |
448 |
431 |
12.31 |
|
|
|
24 |
A" |
1004 |
965 |
0.30 |
|
|
|
25 |
A" |
950 |
913 |
8.20 |
|
|
|
26 |
A" |
891 |
857 |
5.52 |
|
|
|
27 |
A" |
827 |
795 |
8.44 |
|
|
|
28 |
A" |
670 |
644 |
4.49 |
|
|
|
29 |
A" |
628 |
604 |
25.76 |
|
|
|
30 |
A" |
547 |
526 |
84.44 |
|
|
|
31 |
A" |
421 |
404 |
3.43 |
|
|
|
32 |
A" |
248 |
238 |
0.36 |
|
|
|
33 |
A" |
234 |
225 |
4.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21141.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20320.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.233 |
|
|
|
2 |
C |
0.147 |
|
|
|
3 |
N |
-0.239 |
|
|
|
4 |
C |
0.232 |
|
|
|
5 |
C |
-0.041 |
|
|
|
6 |
C |
0.156 |
|
|
|
7 |
N |
-0.241 |
|
|
|
8 |
C |
0.173 |
|
|
|
9 |
N |
-0.148 |
|
|
|
10 |
H |
0.025 |
|
|
|
11 |
H |
0.025 |
|
|
|
12 |
H |
0.032 |
|
|
|
13 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.158 |
2.955 |
0.000 |
3.659 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.512 |
6.059 |
0.000 |
y |
6.059 |
-46.319 |
0.000 |
z |
0.000 |
0.000 |
-51.112 |
|
Traceless |
| x | y | z |
x |
-0.797 |
6.059 |
0.000 |
y |
6.059 |
3.994 |
0.000 |
z |
0.000 |
0.000 |
-3.197 |
|
Polar |
3z2-r2 | -6.394 |
x2-y2 | -3.194 |
xy | 6.059 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.818 |
1.399 |
0.000 |
y |
1.399 |
11.441 |
0.000 |
z |
0.000 |
0.000 |
4.623 |
<r2> (average value of r
2) Å
2
<r2> |
252.082 |
(<r2>)1/2 |
15.877 |