Vibrational Frequencies calculated at B1B95/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 |
A1 |
3248 |
3109 |
5.93 |
|
|
|
2 |
A1 |
3226 |
3087 |
7.20 |
|
|
|
3 |
A1 |
3203 |
3066 |
0.71 |
|
|
|
4 |
A1 |
1657 |
1586 |
2.75 |
|
|
|
5 |
A1 |
1516 |
1451 |
9.67 |
|
|
|
6 |
A1 |
1435 |
1373 |
267.81 |
|
|
|
7 |
A1 |
1192 |
1141 |
0.00 |
|
|
|
8 |
A1 |
1128 |
1080 |
28.44 |
|
|
|
9 |
A1 |
1043 |
998 |
10.92 |
|
|
|
10 |
A1 |
1024 |
980 |
0.10 |
|
|
|
11 |
A1 |
884 |
846 |
38.06 |
|
|
|
12 |
A1 |
694 |
664 |
9.54 |
|
|
|
13 |
A1 |
391 |
374 |
1.70 |
|
|
|
14 |
A2 |
1010 |
967 |
0.00 |
|
|
|
15 |
A2 |
866 |
829 |
0.00 |
|
|
|
16 |
A2 |
417 |
400 |
0.00 |
|
|
|
17 |
A2 |
54 |
51 |
0.00 |
|
|
|
18 |
B1 |
1031 |
987 |
0.15 |
|
|
|
19 |
B1 |
976 |
934 |
3.58 |
|
|
|
20 |
B1 |
829 |
794 |
5.57 |
|
|
|
21 |
B1 |
732 |
701 |
80.20 |
|
|
|
22 |
B1 |
701 |
671 |
10.21 |
|
|
|
23 |
B1 |
447 |
427 |
0.46 |
|
|
|
24 |
B1 |
171 |
163 |
0.86 |
|
|
|
25 |
B2 |
3248 |
3109 |
0.40 |
|
|
|
26 |
B2 |
3217 |
3079 |
9.32 |
|
|
|
27 |
B2 |
1700 |
1627 |
120.76 |
|
|
|
28 |
B2 |
1652 |
1582 |
155.60 |
|
|
|
29 |
B2 |
1502 |
1438 |
1.12 |
|
|
|
30 |
B2 |
1381 |
1321 |
11.23 |
|
|
|
31 |
B2 |
1324 |
1267 |
0.35 |
|
|
|
32 |
B2 |
1183 |
1132 |
0.75 |
|
|
|
33 |
B2 |
1087 |
1040 |
8.67 |
|
|
|
34 |
B2 |
615 |
589 |
0.04 |
|
|
|
35 |
B2 |
529 |
507 |
1.23 |
|
|
|
36 |
B2 |
242 |
232 |
1.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22776.3 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 21799.2 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.079 |
|
|
|
2 |
C |
-0.127 |
|
|
|
3 |
C |
-0.128 |
|
|
|
4 |
C |
-0.107 |
|
|
|
5 |
C |
-0.128 |
|
|
|
6 |
C |
-0.127 |
|
|
|
7 |
N |
0.345 |
|
|
|
8 |
O |
-0.274 |
|
|
|
9 |
O |
-0.274 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.141 |
|
|
|
12 |
H |
0.141 |
|
|
|
13 |
H |
0.141 |
|
|
|
14 |
H |
0.159 |
|
|
|
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 |
-4.462 |
4.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.194 |
0.000 |
0.000 |
y |
0.000 |
-47.215 |
0.000 |
z |
0.000 |
0.000 |
-54.006 |
|
Traceless |
| x | y | z |
x |
-1.583 |
0.000 |
0.000 |
y |
0.000 |
5.885 |
0.000 |
z |
0.000 |
0.000 |
-4.302 |
|
Polar |
3z2-r2 | -8.604 |
x2-y2 | -4.979 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.722 |
0.000 |
0.000 |
y |
0.000 |
13.453 |
0.000 |
z |
0.000 |
0.000 |
15.631 |
<r2> (average value of r
2) Å
2
<r2> |
309.034 |
(<r2>)1/2 |
17.579 |