Vibrational Frequencies calculated at wB97X-D/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 |
3251 |
3108 |
13.06 |
|
|
|
2 |
A |
3170 |
3031 |
7.60 |
|
|
|
3 |
A |
3160 |
3021 |
41.45 |
|
|
|
4 |
A |
3158 |
3019 |
5.44 |
|
|
|
5 |
A |
3146 |
3008 |
10.98 |
|
|
|
6 |
A |
3132 |
2995 |
10.79 |
|
|
|
7 |
A |
3101 |
2964 |
18.03 |
|
|
|
8 |
A |
3044 |
2910 |
30.49 |
|
|
|
9 |
A |
1748 |
1671 |
8.44 |
|
|
|
10 |
A |
1717 |
1642 |
12.45 |
|
|
|
11 |
A |
1501 |
1435 |
13.18 |
|
|
|
12 |
A |
1487 |
1421 |
7.74 |
|
|
|
13 |
A |
1458 |
1394 |
5.52 |
|
|
|
14 |
A |
1424 |
1361 |
1.15 |
|
|
|
15 |
A |
1358 |
1299 |
0.05 |
|
|
|
16 |
A |
1336 |
1277 |
0.45 |
|
|
|
17 |
A |
1324 |
1266 |
0.86 |
|
|
|
18 |
A |
1151 |
1100 |
0.92 |
|
|
|
19 |
A |
1087 |
1039 |
0.99 |
|
|
|
20 |
A |
1084 |
1036 |
1.61 |
|
|
|
21 |
A |
1041 |
995 |
17.72 |
|
|
|
22 |
A |
1017 |
972 |
17.74 |
|
|
|
23 |
A |
1003 |
959 |
23.36 |
|
|
|
24 |
A |
966 |
924 |
43.99 |
|
|
|
25 |
A |
915 |
875 |
6.92 |
|
|
|
26 |
A |
850 |
812 |
0.92 |
|
|
|
27 |
A |
673 |
644 |
7.08 |
|
|
|
28 |
A |
582 |
556 |
4.08 |
|
|
|
29 |
A |
397 |
380 |
1.88 |
|
|
|
30 |
A |
253 |
242 |
2.34 |
|
|
|
31 |
A |
227 |
217 |
1.09 |
|
|
|
32 |
A |
188 |
180 |
1.22 |
|
|
|
33 |
A |
149 |
143 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25048.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 23946.7 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.288 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
C |
-0.132 |
|
|
|
4 |
C |
-0.120 |
|
|
|
5 |
C |
-0.230 |
|
|
|
6 |
H |
0.116 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.118 |
|
|
|
9 |
H |
0.117 |
|
|
|
10 |
H |
0.126 |
|
|
|
11 |
H |
0.085 |
|
|
|
12 |
H |
0.087 |
|
|
|
13 |
H |
0.088 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.509 |
-0.024 |
0.033 |
0.511 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.641 |
0.416 |
0.538 |
y |
0.416 |
-29.707 |
-0.036 |
z |
0.538 |
-0.036 |
-34.148 |
|
Traceless |
| x | y | z |
x |
2.286 |
0.416 |
0.538 |
y |
0.416 |
2.188 |
-0.036 |
z |
0.538 |
-0.036 |
-4.474 |
|
Polar |
3z2-r2 | -8.949 |
x2-y2 | 0.066 |
xy | 0.416 |
xz | 0.538 |
yz | -0.036 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.634 |
-0.088 |
-0.142 |
y |
-0.088 |
8.766 |
-0.017 |
z |
-0.142 |
-0.017 |
5.834 |
<r2> (average value of r
2) Å
2
<r2> |
158.640 |
(<r2>)1/2 |
12.595 |