Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3403 |
3384 |
0.80 |
|
|
|
2 |
A |
3259 |
3241 |
299.92 |
|
|
|
3 |
A |
3039 |
3022 |
22.16 |
|
|
|
4 |
A |
2999 |
2982 |
19.26 |
|
|
|
5 |
A |
2995 |
2978 |
16.81 |
|
|
|
6 |
A |
2947 |
2931 |
26.83 |
|
|
|
7 |
A |
2908 |
2892 |
76.08 |
|
|
|
8 |
A |
1800 |
1791 |
296.14 |
|
|
|
9 |
A |
1478 |
1470 |
6.78 |
|
|
|
10 |
A |
1458 |
1450 |
16.12 |
|
|
|
11 |
A |
1446 |
1438 |
11.79 |
|
|
|
12 |
A |
1432 |
1424 |
7.15 |
|
|
|
13 |
A |
1419 |
1411 |
4.61 |
|
|
|
14 |
A |
1384 |
1376 |
313.17 |
|
|
|
15 |
A |
1301 |
1293 |
4.90 |
|
|
|
16 |
A |
1248 |
1241 |
3.98 |
|
|
|
17 |
A |
1166 |
1160 |
21.96 |
|
|
|
18 |
A |
1130 |
1124 |
9.62 |
|
|
|
19 |
A |
1104 |
1098 |
38.06 |
|
|
|
20 |
A |
1085 |
1079 |
27.68 |
|
|
|
21 |
A |
977 |
972 |
20.18 |
|
|
|
22 |
A |
928 |
923 |
9.08 |
|
|
|
23 |
A |
889 |
884 |
48.28 |
|
|
|
24 |
A |
831 |
827 |
15.04 |
|
|
|
25 |
A |
755 |
751 |
57.68 |
|
|
|
26 |
A |
619 |
615 |
3.20 |
|
|
|
27 |
A |
557 |
554 |
6.03 |
|
|
|
28 |
A |
455 |
453 |
8.74 |
|
|
|
29 |
A |
363 |
361 |
4.56 |
|
|
|
30 |
A |
271 |
269 |
4.74 |
|
|
|
31 |
A |
199 |
198 |
2.21 |
|
|
|
32 |
A |
137 |
137 |
2.12 |
|
|
|
33 |
A |
76 |
75 |
5.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23028.3 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 22901.7 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.242 |
|
|
|
2 |
C |
-0.299 |
|
|
|
3 |
C |
-0.281 |
|
|
|
4 |
C |
0.356 |
|
|
|
5 |
O |
-0.314 |
|
|
|
6 |
O |
-0.297 |
|
|
|
7 |
H |
0.220 |
|
|
|
8 |
H |
0.115 |
|
|
|
9 |
H |
0.102 |
|
|
|
10 |
H |
0.117 |
|
|
|
11 |
H |
0.129 |
|
|
|
12 |
H |
0.125 |
|
|
|
13 |
H |
0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.041 |
-0.133 |
-0.566 |
5.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.369 |
-0.767 |
-0.591 |
y |
-0.767 |
-37.091 |
-0.611 |
z |
-0.591 |
-0.611 |
-33.112 |
|
Traceless |
| x | y | z |
x |
-7.268 |
-0.767 |
-0.591 |
y |
-0.767 |
0.650 |
-0.611 |
z |
-0.591 |
-0.611 |
6.618 |
|
Polar |
3z2-r2 | 13.235 |
x2-y2 | -5.279 |
xy | -0.767 |
xz | -0.591 |
yz | -0.611 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.156 |
0.342 |
0.033 |
y |
0.342 |
7.046 |
0.017 |
z |
0.033 |
0.017 |
5.551 |
<r2> (average value of r
2) Å
2
<r2> |
196.946 |
(<r2>)1/2 |
14.034 |