Vibrational Frequencies calculated at B97D3/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 |
3544 |
3495 |
7.09 |
|
|
|
2 |
A |
3092 |
3049 |
14.35 |
|
|
|
3 |
A |
3038 |
2996 |
9.20 |
|
|
|
4 |
A |
2955 |
2914 |
6.28 |
|
|
|
5 |
A |
1721 |
1697 |
218.53 |
|
|
|
6 |
A |
1498 |
1477 |
15.58 |
|
|
|
7 |
A |
1465 |
1444 |
0.53 |
|
|
|
8 |
A |
1443 |
1423 |
3.71 |
|
|
|
9 |
A |
1415 |
1396 |
10.35 |
|
|
|
10 |
A |
1166 |
1150 |
0.21 |
|
|
|
11 |
A |
1146 |
1130 |
1.22 |
|
|
|
12 |
A |
1119 |
1103 |
6.28 |
|
|
|
13 |
A |
898 |
886 |
1.04 |
|
|
|
14 |
A |
517 |
510 |
51.63 |
|
|
|
15 |
A |
414 |
408 |
43.62 |
|
|
|
16 |
A |
218 |
215 |
3.46 |
|
|
|
17 |
A |
174 |
171 |
0.13 |
|
|
|
18 |
A |
65 |
64 |
0.12 |
|
|
|
19 |
B |
3540 |
3490 |
5.15 |
|
|
|
20 |
B |
3092 |
3048 |
4.32 |
|
|
|
21 |
B |
3038 |
2996 |
63.91 |
|
|
|
22 |
B |
2954 |
2913 |
148.55 |
|
|
|
23 |
B |
1521 |
1500 |
255.44 |
|
|
|
24 |
B |
1479 |
1458 |
7.05 |
|
|
|
25 |
B |
1453 |
1433 |
87.90 |
|
|
|
26 |
B |
1418 |
1398 |
12.33 |
|
|
|
27 |
B |
1225 |
1208 |
253.44 |
|
|
|
28 |
B |
1129 |
1113 |
42.10 |
|
|
|
29 |
B |
1116 |
1101 |
2.45 |
|
|
|
30 |
B |
1012 |
998 |
1.77 |
|
|
|
31 |
B |
741 |
731 |
9.74 |
|
|
|
32 |
B |
713 |
703 |
21.68 |
|
|
|
33 |
B |
476 |
469 |
96.33 |
|
|
|
34 |
B |
315 |
311 |
42.20 |
|
|
|
35 |
B |
114 |
113 |
8.34 |
|
|
|
36 |
B |
75 |
74 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25649.8 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 25290.7 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.256 |
|
|
|
2 |
O |
-0.374 |
|
|
|
3 |
N |
-0.153 |
|
|
|
4 |
N |
-0.153 |
|
|
|
5 |
C |
-0.167 |
|
|
|
6 |
C |
-0.167 |
|
|
|
7 |
H |
0.116 |
|
|
|
8 |
H |
0.116 |
|
|
|
9 |
H |
0.078 |
|
|
|
10 |
H |
0.078 |
|
|
|
11 |
H |
0.111 |
|
|
|
12 |
H |
0.111 |
|
|
|
13 |
H |
0.074 |
|
|
|
14 |
H |
0.074 |
|
|
|
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 |
-3.582 |
3.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.512 |
-1.678 |
0.000 |
y |
-1.678 |
-30.728 |
0.000 |
z |
0.000 |
0.000 |
-37.240 |
|
Traceless |
| x | y | z |
x |
-3.528 |
-1.678 |
0.000 |
y |
-1.678 |
6.648 |
0.000 |
z |
0.000 |
0.000 |
-3.120 |
|
Polar |
3z2-r2 | -6.240 |
x2-y2 | -6.784 |
xy | -1.678 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.318 |
-0.564 |
0.000 |
y |
-0.564 |
11.202 |
0.000 |
z |
0.000 |
0.000 |
8.252 |
<r2> (average value of r
2) Å
2
<r2> |
193.734 |
(<r2>)1/2 |
13.919 |