Vibrational Frequencies calculated at BLYP/3-21G
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' |
3148 |
3130 |
9.74 |
|
|
|
2 |
A' |
3143 |
3125 |
10.17 |
|
|
|
3 |
A' |
3131 |
3114 |
9.33 |
|
|
|
4 |
A' |
3124 |
3106 |
6.70 |
|
|
|
5 |
A' |
3113 |
3096 |
0.73 |
|
|
|
6 |
A' |
1560 |
1551 |
9.56 |
|
|
|
7 |
A' |
1552 |
1544 |
6.52 |
|
|
|
8 |
A' |
1478 |
1469 |
4.96 |
|
|
|
9 |
A' |
1467 |
1458 |
11.65 |
|
|
|
10 |
A' |
1337 |
1330 |
3.46 |
|
|
|
11 |
A' |
1309 |
1302 |
8.35 |
|
|
|
12 |
A' |
1222 |
1216 |
39.52 |
|
|
|
13 |
A' |
1197 |
1191 |
0.30 |
|
|
|
14 |
A' |
1189 |
1183 |
0.40 |
|
|
|
15 |
A' |
1075 |
1069 |
12.67 |
|
|
|
16 |
A' |
1045 |
1039 |
93.99 |
|
|
|
17 |
A' |
1013 |
1007 |
42.92 |
|
|
|
18 |
A' |
996 |
991 |
5.62 |
|
|
|
19 |
A' |
763 |
759 |
46.44 |
|
|
|
20 |
A' |
652 |
649 |
10.15 |
|
|
|
21 |
A' |
631 |
627 |
0.24 |
|
|
|
22 |
A' |
428 |
425 |
1.57 |
|
|
|
23 |
A' |
251 |
250 |
2.44 |
|
|
|
24 |
A" |
1026 |
1020 |
2.01 |
|
|
|
25 |
A" |
999 |
994 |
0.00 |
|
|
|
26 |
A" |
957 |
952 |
4.76 |
|
|
|
27 |
A" |
860 |
855 |
0.00 |
|
|
|
28 |
A" |
780 |
775 |
37.04 |
|
|
|
29 |
A" |
704 |
700 |
44.03 |
|
|
|
30 |
A" |
475 |
472 |
2.53 |
|
|
|
31 |
A" |
421 |
419 |
0.06 |
|
|
|
32 |
A" |
245 |
244 |
0.12 |
|
|
|
33 |
A" |
136 |
135 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20712.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 20598.4 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.166 |
|
|
|
2 |
C |
-0.136 |
|
|
|
3 |
C |
-0.169 |
|
|
|
4 |
C |
-0.145 |
|
|
|
5 |
C |
-0.167 |
|
|
|
6 |
C |
-0.127 |
|
|
|
7 |
N |
-0.102 |
|
|
|
8 |
O |
-0.243 |
|
|
|
9 |
H |
0.191 |
|
|
|
10 |
H |
0.180 |
|
|
|
11 |
H |
0.181 |
|
|
|
12 |
H |
0.180 |
|
|
|
13 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.353 |
-3.462 |
0.000 |
3.718 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.715 |
2.553 |
0.000 |
y |
2.553 |
-47.581 |
0.000 |
z |
0.000 |
0.000 |
-47.825 |
|
Traceless |
| x | y | z |
x |
5.988 |
2.553 |
0.000 |
y |
2.553 |
-2.811 |
0.000 |
z |
0.000 |
0.000 |
-3.177 |
|
Polar |
3z2-r2 | -6.354 |
x2-y2 | 5.867 |
xy | 2.553 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.026 |
-1.969 |
0.000 |
y |
-1.969 |
14.333 |
0.000 |
z |
0.000 |
0.000 |
2.788 |
<r2> (average value of r
2) Å
2
<r2> |
255.020 |
(<r2>)1/2 |
15.969 |