Vibrational Frequencies calculated at wB97X-D/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' |
3553 |
3384 |
0.49 |
|
|
|
2 |
A' |
3146 |
2996 |
36.09 |
|
|
|
3 |
A' |
3059 |
2914 |
81.47 |
|
|
|
4 |
A' |
3055 |
2910 |
12.45 |
|
|
|
5 |
A' |
3044 |
2900 |
23.89 |
|
|
|
6 |
A' |
1678 |
1598 |
35.75 |
|
|
|
7 |
A' |
1518 |
1446 |
7.91 |
|
|
|
8 |
A' |
1506 |
1434 |
1.77 |
|
|
|
9 |
A' |
1499 |
1428 |
0.10 |
|
|
|
10 |
A' |
1420 |
1352 |
2.42 |
|
|
|
11 |
A' |
1411 |
1344 |
10.21 |
|
|
|
12 |
A' |
1329 |
1266 |
4.76 |
|
|
|
13 |
A' |
1147 |
1093 |
5.00 |
|
|
|
14 |
A' |
1118 |
1065 |
20.99 |
|
|
|
15 |
A' |
1051 |
1001 |
0.14 |
|
|
|
16 |
A' |
909 |
866 |
65.58 |
|
|
|
17 |
A' |
823 |
784 |
157.77 |
|
|
|
18 |
A' |
454 |
433 |
4.26 |
|
|
|
19 |
A' |
270 |
257 |
4.88 |
|
|
|
20 |
A" |
3647 |
3474 |
1.45 |
|
|
|
21 |
A" |
3131 |
2983 |
68.03 |
|
|
|
22 |
A" |
3108 |
2961 |
36.65 |
|
|
|
23 |
A" |
3079 |
2933 |
3.09 |
|
|
|
24 |
A" |
1505 |
1434 |
9.82 |
|
|
|
25 |
A" |
1390 |
1324 |
0.11 |
|
|
|
26 |
A" |
1329 |
1266 |
0.38 |
|
|
|
27 |
A" |
1244 |
1185 |
0.00 |
|
|
|
28 |
A" |
1038 |
989 |
0.01 |
|
|
|
29 |
A" |
867 |
826 |
1.36 |
|
|
|
30 |
A" |
754 |
718 |
1.84 |
|
|
|
31 |
A" |
284 |
271 |
52.14 |
|
|
|
32 |
A" |
215 |
205 |
5.31 |
|
|
|
33 |
A" |
121 |
115 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26849.6 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 25577.0 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.576 |
|
|
|
2 |
C |
-0.146 |
|
|
|
3 |
C |
-0.285 |
|
|
|
4 |
N |
-0.631 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
H |
0.155 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.145 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.148 |
|
|
|
11 |
H |
0.148 |
|
|
|
12 |
H |
0.292 |
|
|
|
13 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.115 |
1.541 |
0.000 |
1.545 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.279 |
2.039 |
0.000 |
y |
2.039 |
-33.403 |
0.000 |
z |
0.000 |
0.000 |
-25.631 |
|
Traceless |
| x | y | z |
x |
3.238 |
2.039 |
0.000 |
y |
2.039 |
-7.448 |
0.000 |
z |
0.000 |
0.000 |
4.210 |
|
Polar |
3z2-r2 | 8.421 |
x2-y2 | 7.124 |
xy | 2.039 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.740 |
0.508 |
0.000 |
y |
0.508 |
6.207 |
0.000 |
z |
0.000 |
0.000 |
5.896 |
<r2> (average value of r
2) Å
2
<r2> |
113.110 |
(<r2>)1/2 |
10.635 |