Vibrational Frequencies calculated at B1B95/aug-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 |
3541 |
3392 |
1.01 |
|
|
|
| 2 |
A |
3134 |
3002 |
1.94 |
|
|
|
| 3 |
A |
3086 |
2956 |
5.39 |
|
|
|
| 4 |
A |
3005 |
2879 |
118.61 |
|
|
|
| 5 |
A |
1539 |
1474 |
1.24 |
|
|
|
| 6 |
A |
1492 |
1429 |
0.76 |
|
|
|
| 7 |
A |
1458 |
1396 |
0.01 |
|
|
|
| 8 |
A |
1416 |
1356 |
0.01 |
|
|
|
| 9 |
A |
1255 |
1203 |
10.76 |
|
|
|
| 10 |
A |
1155 |
1106 |
1.29 |
|
|
|
| 11 |
A |
1123 |
1076 |
0.07 |
|
|
|
| 12 |
A |
934 |
895 |
7.61 |
|
|
|
| 13 |
A |
734 |
703 |
138.97 |
|
|
|
| 14 |
A |
338 |
323 |
8.86 |
|
|
|
| 15 |
A |
313 |
299 |
0.67 |
|
|
|
| 16 |
A |
172 |
165 |
0.27 |
|
|
|
| 17 |
B |
3558 |
3408 |
2.16 |
|
|
|
| 18 |
B |
3135 |
3003 |
47.86 |
|
|
|
| 19 |
B |
3087 |
2957 |
61.61 |
|
|
|
| 20 |
B |
2992 |
2866 |
9.54 |
|
|
|
| 21 |
B |
1492 |
1429 |
11.58 |
|
|
|
| 22 |
B |
1454 |
1393 |
16.77 |
|
|
|
| 23 |
B |
1443 |
1382 |
0.61 |
|
|
|
| 24 |
B |
1404 |
1345 |
0.91 |
|
|
|
| 25 |
B |
1171 |
1121 |
4.11 |
|
|
|
| 26 |
B |
1120 |
1073 |
12.53 |
|
|
|
| 27 |
B |
1033 |
989 |
0.72 |
|
|
|
| 28 |
B |
744 |
712 |
33.36 |
|
|
|
| 29 |
B |
510 |
488 |
2.60 |
|
|
|
| 30 |
B |
219 |
210 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24026.4 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 23014.9 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.140 |
|
|
|
| 2 |
N |
-0.140 |
|
|
|
| 3 |
C |
1.013 |
|
|
|
| 4 |
C |
1.013 |
|
|
|
| 5 |
H |
-0.071 |
|
|
|
| 6 |
H |
-0.071 |
|
|
|
| 7 |
H |
-0.341 |
|
|
|
| 8 |
H |
-0.197 |
|
|
|
| 9 |
H |
-0.264 |
|
|
|
| 10 |
H |
-0.341 |
|
|
|
| 11 |
H |
-0.197 |
|
|
|
| 12 |
H |
-0.264 |
|
|
|
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 |
1.490 |
1.490 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.306 |
-1.704 |
0.000 |
| y |
-1.704 |
-26.199 |
0.000 |
| z |
0.000 |
0.000 |
-29.994 |
|
| Traceless |
| | x | y | z |
| x |
3.791 |
-1.704 |
0.000 |
| y |
-1.704 |
0.951 |
0.000 |
| z |
0.000 |
0.000 |
-4.742 |
|
| Polar |
| 3z2-r2 | -9.484 |
| x2-y2 | 1.893 |
| xy | -1.704 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.284 |
-0.102 |
0.000 |
| y |
-0.102 |
7.977 |
0.000 |
| z |
0.000 |
0.000 |
6.878 |
<r2> (average value of r
2) Å
2
| <r2> |
91.188 |
| (<r2>)1/2 |
9.549 |