Vibrational Frequencies calculated at B97D3/6-31+G**
| 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 |
3455 |
3396 |
0.24 |
|
|
|
| 2 |
A |
3063 |
3011 |
2.31 |
|
|
|
| 3 |
A |
3014 |
2962 |
4.11 |
|
|
|
| 4 |
A |
2928 |
2878 |
164.23 |
|
|
|
| 5 |
A |
1517 |
1491 |
1.49 |
|
|
|
| 6 |
A |
1493 |
1468 |
0.67 |
|
|
|
| 7 |
A |
1462 |
1437 |
0.39 |
|
|
|
| 8 |
A |
1420 |
1396 |
0.17 |
|
|
|
| 9 |
A |
1226 |
1205 |
8.92 |
|
|
|
| 10 |
A |
1115 |
1096 |
0.18 |
|
|
|
| 11 |
A |
1075 |
1057 |
3.26 |
|
|
|
| 12 |
A |
918 |
902 |
21.74 |
|
|
|
| 13 |
A |
693 |
681 |
147.19 |
|
|
|
| 14 |
A |
338 |
332 |
10.16 |
|
|
|
| 15 |
A |
296 |
291 |
0.26 |
|
|
|
| 16 |
A |
186 |
182 |
0.29 |
|
|
|
| 17 |
B |
3473 |
3413 |
1.84 |
|
|
|
| 18 |
B |
3063 |
3010 |
64.65 |
|
|
|
| 19 |
B |
3015 |
2963 |
80.40 |
|
|
|
| 20 |
B |
2913 |
2863 |
15.13 |
|
|
|
| 21 |
B |
1492 |
1467 |
13.32 |
|
|
|
| 22 |
B |
1457 |
1432 |
16.66 |
|
|
|
| 23 |
B |
1428 |
1403 |
0.34 |
|
|
|
| 24 |
B |
1404 |
1379 |
0.34 |
|
|
|
| 25 |
B |
1143 |
1123 |
3.98 |
|
|
|
| 26 |
B |
1108 |
1089 |
15.99 |
|
|
|
| 27 |
B |
983 |
966 |
0.01 |
|
|
|
| 28 |
B |
739 |
727 |
37.05 |
|
|
|
| 29 |
B |
498 |
489 |
2.15 |
|
|
|
| 30 |
B |
220 |
216 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23567.3 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 23162.0 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 B97D3/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.321 |
|
|
|
| 2 |
N |
-0.321 |
|
|
|
| 3 |
C |
-0.407 |
|
|
|
| 4 |
C |
-0.407 |
|
|
|
| 5 |
H |
0.295 |
|
|
|
| 6 |
H |
0.295 |
|
|
|
| 7 |
H |
0.153 |
|
|
|
| 8 |
H |
0.131 |
|
|
|
| 9 |
H |
0.149 |
|
|
|
| 10 |
H |
0.153 |
|
|
|
| 11 |
H |
0.131 |
|
|
|
| 12 |
H |
0.149 |
|
|
|
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 |
1.681 |
1.681 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.304 |
-1.786 |
0.000 |
| y |
-1.786 |
-26.383 |
0.000 |
| z |
0.000 |
0.000 |
-30.622 |
|
| Traceless |
| | x | y | z |
| x |
4.199 |
-1.786 |
0.000 |
| y |
-1.786 |
1.080 |
0.000 |
| z |
0.000 |
0.000 |
-5.279 |
|
| Polar |
| 3z2-r2 | -10.558 |
| x2-y2 | 2.080 |
| xy | -1.786 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.889 |
-0.128 |
0.000 |
| y |
-0.128 |
7.777 |
0.000 |
| z |
0.000 |
0.000 |
6.627 |
<r2> (average value of r
2) Å
2
| <r2> |
93.108 |
| (<r2>)1/2 |
9.649 |