Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3494 |
3475 |
8.11 |
|
|
|
2 |
A |
3402 |
3384 |
0.14 |
|
|
|
3 |
A |
3231 |
3214 |
305.76 |
|
|
|
4 |
A |
3065 |
3049 |
7.26 |
|
|
|
5 |
A |
3032 |
3015 |
29.66 |
|
|
|
6 |
A |
2975 |
2959 |
16.94 |
|
|
|
7 |
A |
2966 |
2950 |
14.49 |
|
|
|
8 |
A |
1755 |
1745 |
311.96 |
|
|
|
9 |
A |
1616 |
1607 |
31.91 |
|
|
|
10 |
A |
1469 |
1461 |
10.08 |
|
|
|
11 |
A |
1458 |
1451 |
3.46 |
|
|
|
12 |
A |
1374 |
1366 |
63.39 |
|
|
|
13 |
A |
1368 |
1361 |
282.97 |
|
|
|
14 |
A |
1342 |
1335 |
18.40 |
|
|
|
15 |
A |
1267 |
1261 |
6.21 |
|
|
|
16 |
A |
1191 |
1184 |
7.76 |
|
|
|
17 |
A |
1153 |
1147 |
31.80 |
|
|
|
18 |
A |
1093 |
1087 |
13.75 |
|
|
|
19 |
A |
1029 |
1024 |
43.26 |
|
|
|
20 |
A |
988 |
983 |
1.76 |
|
|
|
21 |
A |
911 |
906 |
63.37 |
|
|
|
22 |
A |
889 |
884 |
65.39 |
|
|
|
23 |
A |
818 |
814 |
93.24 |
|
|
|
24 |
A |
763 |
759 |
4.51 |
|
|
|
25 |
A |
699 |
695 |
7.24 |
|
|
|
26 |
A |
548 |
545 |
3.10 |
|
|
|
27 |
A |
503 |
501 |
1.30 |
|
|
|
28 |
A |
394 |
392 |
3.95 |
|
|
|
29 |
A |
338 |
336 |
11.15 |
|
|
|
30 |
A |
276 |
274 |
14.16 |
|
|
|
31 |
A |
260 |
259 |
14.46 |
|
|
|
32 |
A |
227 |
226 |
0.30 |
|
|
|
33 |
A |
53 |
53 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22973.1 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 22851.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.677 |
|
|
|
2 |
C |
-0.521 |
|
|
|
3 |
C |
-0.019 |
|
|
|
4 |
C |
0.442 |
|
|
|
5 |
O |
-0.411 |
|
|
|
6 |
O |
-0.438 |
|
|
|
7 |
H |
0.299 |
|
|
|
8 |
H |
0.297 |
|
|
|
9 |
H |
0.188 |
|
|
|
10 |
H |
0.150 |
|
|
|
11 |
H |
0.163 |
|
|
|
12 |
H |
0.147 |
|
|
|
13 |
H |
0.380 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.306 |
1.936 |
0.391 |
5.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.900 |
-0.223 |
-0.158 |
y |
-0.223 |
-38.640 |
0.465 |
z |
-0.158 |
0.465 |
-34.691 |
|
Traceless |
| x | y | z |
x |
-4.234 |
-0.223 |
-0.158 |
y |
-0.223 |
-0.844 |
0.465 |
z |
-0.158 |
0.465 |
5.079 |
|
Polar |
3z2-r2 | 10.158 |
x2-y2 | -2.260 |
xy | -0.223 |
xz | -0.158 |
yz | 0.465 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.924 |
0.229 |
0.103 |
y |
0.229 |
9.154 |
-0.126 |
z |
0.103 |
-0.126 |
6.456 |
<r2> (average value of r
2) Å
2
<r2> |
168.012 |
(<r2>)1/2 |
12.962 |