Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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 |
4037 |
3676 |
196.98 |
|
|
|
2 |
A |
3745 |
3410 |
5.28 |
|
|
|
3 |
A |
3262 |
2970 |
35.96 |
|
|
|
4 |
A |
3235 |
2945 |
16.89 |
|
|
|
5 |
A |
3222 |
2934 |
36.65 |
|
|
|
6 |
A |
3190 |
2904 |
24.01 |
|
|
|
7 |
A |
3138 |
2858 |
72.60 |
|
|
|
8 |
A |
2010 |
1830 |
461.63 |
|
|
|
9 |
A |
1635 |
1489 |
31.70 |
|
|
|
10 |
A |
1607 |
1463 |
3.78 |
|
|
|
11 |
A |
1595 |
1453 |
15.47 |
|
|
|
12 |
A |
1588 |
1446 |
5.79 |
|
|
|
13 |
A |
1564 |
1424 |
1.21 |
|
|
|
14 |
A |
1526 |
1390 |
419.02 |
|
|
|
15 |
A |
1467 |
1336 |
71.80 |
|
|
|
16 |
A |
1391 |
1267 |
7.71 |
|
|
|
17 |
A |
1330 |
1211 |
2.47 |
|
|
|
18 |
A |
1285 |
1170 |
18.55 |
|
|
|
19 |
A |
1247 |
1136 |
26.77 |
|
|
|
20 |
A |
1217 |
1109 |
26.83 |
|
|
|
21 |
A |
1083 |
986 |
21.67 |
|
|
|
22 |
A |
1059 |
965 |
10.53 |
|
|
|
23 |
A |
955 |
869 |
29.92 |
|
|
|
24 |
A |
909 |
828 |
60.91 |
|
|
|
25 |
A |
740 |
674 |
95.46 |
|
|
|
26 |
A |
703 |
640 |
3.89 |
|
|
|
27 |
A |
638 |
581 |
19.45 |
|
|
|
28 |
A |
508 |
463 |
14.61 |
|
|
|
29 |
A |
389 |
354 |
2.74 |
|
|
|
30 |
A |
283 |
258 |
2.84 |
|
|
|
31 |
A |
216 |
197 |
3.17 |
|
|
|
32 |
A |
125 |
114 |
3.60 |
|
|
|
33 |
A |
84 |
76 |
8.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25490.8 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 23212.0 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.611 |
|
|
|
2 |
C |
0.745 |
|
|
|
3 |
C |
0.644 |
|
|
|
4 |
C |
0.935 |
|
|
|
5 |
O |
-0.630 |
|
|
|
6 |
O |
-0.708 |
|
|
|
7 |
H |
-0.030 |
|
|
|
8 |
H |
-0.125 |
|
|
|
9 |
H |
-0.050 |
|
|
|
10 |
H |
-0.205 |
|
|
|
11 |
H |
-0.043 |
|
|
|
12 |
H |
-0.160 |
|
|
|
13 |
H |
0.238 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.513 |
0.199 |
-0.390 |
5.530 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.986 |
-1.643 |
-0.854 |
y |
-1.643 |
-37.747 |
-0.636 |
z |
-0.854 |
-0.636 |
-33.603 |
|
Traceless |
| x | y | z |
x |
-9.311 |
-1.643 |
-0.854 |
y |
-1.643 |
1.547 |
-0.636 |
z |
-0.854 |
-0.636 |
7.763 |
|
Polar |
3z2-r2 | 15.527 |
x2-y2 | -7.239 |
xy | -1.643 |
xz | -0.854 |
yz | -0.636 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.881 |
0.408 |
0.102 |
y |
0.408 |
7.275 |
-0.002 |
z |
0.102 |
-0.002 |
6.010 |
<r2> (average value of r
2) Å
2
<r2> |
198.700 |
(<r2>)1/2 |
14.096 |