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 |
3142 |
3094 |
16.80 |
|
|
|
2 |
A |
3112 |
3064 |
6.81 |
|
|
|
3 |
A |
3039 |
2993 |
33.51 |
|
|
|
4 |
A |
3037 |
2991 |
8.09 |
|
|
|
5 |
A |
2935 |
2890 |
1.03 |
|
|
|
6 |
A |
1720 |
1693 |
233.07 |
|
|
|
7 |
A |
1645 |
1619 |
64.73 |
|
|
|
8 |
A |
1527 |
1503 |
125.40 |
|
|
|
9 |
A |
1396 |
1374 |
19.52 |
|
|
|
10 |
A |
1380 |
1359 |
25.91 |
|
|
|
11 |
A |
1370 |
1349 |
21.11 |
|
|
|
12 |
A |
1287 |
1267 |
1.58 |
|
|
|
13 |
A |
1176 |
1158 |
18.15 |
|
|
|
14 |
A |
1144 |
1126 |
8.25 |
|
|
|
15 |
A |
1102 |
1085 |
46.10 |
|
|
|
16 |
A |
988 |
973 |
2.10 |
|
|
|
17 |
A |
983 |
968 |
4.63 |
|
|
|
18 |
A |
969 |
954 |
5.35 |
|
|
|
19 |
A |
948 |
934 |
27.96 |
|
|
|
20 |
A |
938 |
924 |
0.96 |
|
|
|
21 |
A |
895 |
881 |
5.22 |
|
|
|
22 |
A |
748 |
737 |
5.97 |
|
|
|
23 |
A |
686 |
676 |
53.03 |
|
|
|
24 |
A |
603 |
594 |
1.83 |
|
|
|
25 |
A |
565 |
557 |
0.08 |
|
|
|
26 |
A |
518 |
510 |
1.22 |
|
|
|
27 |
A |
456 |
449 |
2.01 |
|
|
|
28 |
A |
417 |
410 |
6.68 |
|
|
|
29 |
A |
265 |
261 |
2.09 |
|
|
|
30 |
A |
79 |
78 |
3.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19533.8 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19235.0 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 |
N |
-0.301 |
|
|
|
2 |
C |
0.417 |
|
|
|
3 |
C |
0.150 |
|
|
|
4 |
C |
-0.479 |
|
|
|
5 |
C |
0.012 |
|
|
|
6 |
C |
-0.233 |
|
|
|
7 |
O |
-0.683 |
|
|
|
8 |
H |
0.099 |
|
|
|
9 |
H |
0.278 |
|
|
|
10 |
H |
0.200 |
|
|
|
11 |
H |
0.396 |
|
|
|
12 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.620 |
2.208 |
0.524 |
5.147 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.225 |
3.112 |
1.870 |
y |
3.112 |
-38.301 |
0.831 |
z |
1.870 |
0.831 |
-40.486 |
|
Traceless |
| x | y | z |
x |
-5.832 |
3.112 |
1.870 |
y |
3.112 |
4.554 |
0.831 |
z |
1.870 |
0.831 |
1.278 |
|
Polar |
3z2-r2 | 2.556 |
x2-y2 | -6.924 |
xy | 3.112 |
xz | 1.870 |
yz | 0.831 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.022 |
0.246 |
0.080 |
y |
0.246 |
11.536 |
0.040 |
z |
0.080 |
0.040 |
6.885 |
<r2> (average value of r
2) Å
2
<r2> |
175.916 |
(<r2>)1/2 |
13.263 |