Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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 |
3588 |
3533 |
27.05 |
|
|
|
2 |
A |
3218 |
3168 |
4.88 |
|
|
|
3 |
A |
3188 |
3140 |
5.69 |
|
|
|
4 |
A |
3091 |
3044 |
4.94 |
|
|
|
5 |
A |
3019 |
2973 |
20.57 |
|
|
|
6 |
A |
2973 |
2928 |
40.91 |
|
|
|
7 |
A |
1548 |
1524 |
33.14 |
|
|
|
8 |
A |
1481 |
1458 |
2.45 |
|
|
|
9 |
A |
1459 |
1437 |
5.21 |
|
|
|
10 |
A |
1455 |
1433 |
6.29 |
|
|
|
11 |
A |
1394 |
1373 |
34.84 |
|
|
|
12 |
A |
1383 |
1362 |
2.47 |
|
|
|
13 |
A |
1344 |
1324 |
1.04 |
|
|
|
14 |
A |
1243 |
1224 |
15.69 |
|
|
|
15 |
A |
1150 |
1132 |
5.03 |
|
|
|
16 |
A |
1109 |
1092 |
2.25 |
|
|
|
17 |
A |
1070 |
1054 |
21.06 |
|
|
|
18 |
A |
1040 |
1024 |
0.53 |
|
|
|
19 |
A |
984 |
969 |
10.03 |
|
|
|
20 |
A |
943 |
929 |
2.76 |
|
|
|
21 |
A |
916 |
902 |
2.70 |
|
|
|
22 |
A |
834 |
821 |
9.88 |
|
|
|
23 |
A |
705 |
694 |
48.25 |
|
|
|
24 |
A |
673 |
662 |
7.97 |
|
|
|
25 |
A |
672 |
662 |
0.66 |
|
|
|
26 |
A |
628 |
618 |
10.04 |
|
|
|
27 |
A |
512 |
504 |
62.23 |
|
|
|
28 |
A |
341 |
336 |
5.00 |
|
|
|
29 |
A |
241 |
238 |
5.85 |
|
|
|
30 |
A |
52 |
51 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21127.3 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 20804.0 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
H |
0.141 |
|
|
|
3 |
H |
0.148 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
N |
0.175 |
|
|
|
6 |
H |
-0.046 |
|
|
|
7 |
C |
0.044 |
|
|
|
8 |
N |
-0.445 |
|
|
|
9 |
C |
-0.114 |
|
|
|
10 |
H |
0.343 |
|
|
|
11 |
C |
-0.456 |
|
|
|
12 |
H |
0.349 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.612 |
3.473 |
0.000 |
3.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.258 |
0.632 |
0.000 |
y |
0.632 |
-34.815 |
-0.001 |
z |
0.000 |
-0.001 |
-38.096 |
|
Traceless |
| x | y | z |
x |
5.197 |
0.632 |
0.000 |
y |
0.632 |
-0.138 |
-0.001 |
z |
0.000 |
-0.001 |
-5.059 |
|
Polar |
3z2-r2 | -10.118 |
x2-y2 | 3.557 |
xy | 0.632 |
xz | 0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.194 |
-0.067 |
0.001 |
y |
-0.067 |
10.009 |
-0.001 |
z |
0.001 |
-0.001 |
6.669 |
<r2> (average value of r
2) Å
2
<r2> |
139.976 |
(<r2>)1/2 |
11.831 |