Vibrational Frequencies calculated at B1B95/daug-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' |
3155 |
3155 |
14.44 |
68.11 |
0.69 |
0.82 |
2 |
A' |
3077 |
3077 |
16.32 |
22.55 |
0.16 |
0.28 |
3 |
A' |
3074 |
3074 |
4.39 |
280.78 |
0.01 |
0.03 |
4 |
A' |
2385 |
2385 |
12.53 |
92.54 |
0.15 |
0.26 |
5 |
A' |
1505 |
1505 |
5.72 |
2.87 |
0.73 |
0.84 |
6 |
A' |
1470 |
1470 |
5.87 |
7.93 |
0.67 |
0.80 |
7 |
A' |
1414 |
1414 |
1.49 |
0.48 |
0.51 |
0.67 |
8 |
A' |
1347 |
1347 |
3.17 |
2.85 |
0.43 |
0.60 |
9 |
A' |
1096 |
1096 |
3.58 |
5.48 |
0.12 |
0.21 |
10 |
A' |
1034 |
1034 |
0.43 |
3.58 |
0.45 |
0.62 |
11 |
A' |
853 |
853 |
0.07 |
5.90 |
0.07 |
0.13 |
12 |
A' |
552 |
552 |
0.83 |
1.34 |
0.16 |
0.27 |
13 |
A' |
211 |
211 |
4.41 |
1.92 |
0.70 |
0.82 |
14 |
A" |
3158 |
3158 |
13.26 |
24.42 |
0.75 |
0.86 |
15 |
A" |
3112 |
3112 |
0.36 |
81.78 |
0.75 |
0.86 |
16 |
A" |
1497 |
1497 |
7.77 |
5.09 |
0.75 |
0.86 |
17 |
A" |
1289 |
1289 |
0.00 |
1.95 |
0.75 |
0.86 |
18 |
A" |
1111 |
1111 |
0.39 |
0.10 |
0.75 |
0.86 |
19 |
A" |
785 |
785 |
3.69 |
0.38 |
0.75 |
0.86 |
20 |
A" |
396 |
396 |
0.43 |
1.21 |
0.75 |
0.86 |
21 |
A" |
219 |
219 |
1.07 |
0.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16369.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16369.4 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.285 |
|
|
|
2 |
C |
-0.112 |
|
|
|
3 |
C |
0.287 |
|
|
|
4 |
N |
-0.977 |
|
|
|
5 |
H |
0.434 |
|
|
|
6 |
H |
0.367 |
|
|
|
7 |
H |
0.367 |
|
|
|
8 |
H |
0.459 |
|
|
|
9 |
H |
0.459 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.352 |
3.399 |
0.000 |
4.133 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.235 |
-3.818 |
0.000 |
y |
-3.818 |
-27.683 |
0.000 |
z |
0.000 |
0.000 |
-23.855 |
|
Traceless |
| x | y | z |
x |
-1.466 |
-3.818 |
0.000 |
y |
-3.818 |
-2.138 |
0.000 |
z |
0.000 |
0.000 |
3.604 |
|
Polar |
3z2-r2 | 7.208 |
x2-y2 | 0.448 |
xy | -3.818 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.591 |
1.154 |
0.000 |
y |
1.154 |
6.770 |
0.000 |
z |
0.000 |
0.000 |
5.079 |
<r2> (average value of r
2) Å
2
<r2> |
87.278 |
(<r2>)1/2 |
9.342 |