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 |
4028 |
3668 |
196.41 |
|
|
|
2 |
A |
3818 |
3477 |
12.05 |
|
|
|
3 |
A |
3728 |
3394 |
4.76 |
|
|
|
4 |
A |
3286 |
2992 |
14.47 |
|
|
|
5 |
A |
3238 |
2948 |
43.19 |
|
|
|
6 |
A |
3193 |
2907 |
13.59 |
|
|
|
7 |
A |
3172 |
2889 |
22.85 |
|
|
|
8 |
A |
2002 |
1823 |
388.32 |
|
|
|
9 |
A |
1784 |
1625 |
36.56 |
|
|
|
10 |
A |
1598 |
1455 |
20.83 |
|
|
|
11 |
A |
1587 |
1445 |
2.72 |
|
|
|
12 |
A |
1536 |
1399 |
334.95 |
|
|
|
13 |
A |
1525 |
1389 |
5.07 |
|
|
|
14 |
A |
1500 |
1366 |
96.95 |
|
|
|
15 |
A |
1435 |
1306 |
64.84 |
|
|
|
16 |
A |
1331 |
1212 |
12.17 |
|
|
|
17 |
A |
1313 |
1196 |
6.90 |
|
|
|
18 |
A |
1247 |
1135 |
14.11 |
|
|
|
19 |
A |
1180 |
1074 |
58.69 |
|
|
|
20 |
A |
1092 |
994 |
0.41 |
|
|
|
21 |
A |
1008 |
918 |
31.11 |
|
|
|
22 |
A |
952 |
866 |
104.59 |
|
|
|
23 |
A |
878 |
799 |
4.90 |
|
|
|
24 |
A |
806 |
734 |
7.78 |
|
|
|
25 |
A |
781 |
711 |
121.78 |
|
|
|
26 |
A |
598 |
544 |
11.37 |
|
|
|
27 |
A |
568 |
517 |
1.91 |
|
|
|
28 |
A |
439 |
400 |
6.79 |
|
|
|
29 |
A |
377 |
343 |
9.09 |
|
|
|
30 |
A |
298 |
271 |
17.14 |
|
|
|
31 |
A |
289 |
263 |
15.45 |
|
|
|
32 |
A |
246 |
224 |
1.12 |
|
|
|
33 |
A |
63 |
58 |
1.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25446.4 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 23171.5 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 |
-0.426 |
|
|
|
2 |
C |
0.767 |
|
|
|
3 |
C |
-0.283 |
|
|
|
4 |
C |
1.098 |
|
|
|
5 |
O |
-0.628 |
|
|
|
6 |
O |
-0.717 |
|
|
|
7 |
H |
0.038 |
|
|
|
8 |
H |
0.026 |
|
|
|
9 |
H |
-0.038 |
|
|
|
10 |
H |
-0.039 |
|
|
|
11 |
H |
0.029 |
|
|
|
12 |
H |
-0.042 |
|
|
|
13 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.818 |
2.461 |
0.337 |
5.421 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.978 |
-1.180 |
-0.355 |
y |
-1.180 |
-38.411 |
-0.304 |
z |
-0.355 |
-0.304 |
-33.804 |
|
Traceless |
| x | y | z |
x |
-3.871 |
-1.180 |
-0.355 |
y |
-1.180 |
-1.520 |
-0.304 |
z |
-0.355 |
-0.304 |
5.390 |
|
Polar |
3z2-r2 | 10.780 |
x2-y2 | -1.567 |
xy | -1.180 |
xz | -0.355 |
yz | -0.304 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.677 |
0.174 |
0.035 |
y |
0.174 |
8.096 |
-0.003 |
z |
0.035 |
-0.003 |
6.069 |
<r2> (average value of r
2) Å
2
<r2> |
162.132 |
(<r2>)1/2 |
12.733 |