Vibrational Frequencies calculated at HF/daug-cc-pVTZ
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' |
3356 |
3036 |
4.34 |
|
|
|
2 |
A' |
3316 |
3000 |
8.14 |
|
|
|
3 |
A' |
3254 |
2943 |
36.66 |
|
|
|
4 |
A' |
3150 |
2850 |
10.24 |
|
|
|
5 |
A' |
1978 |
1789 |
524.70 |
|
|
|
6 |
A' |
1883 |
1704 |
129.39 |
|
|
|
7 |
A' |
1826 |
1651 |
36.87 |
|
|
|
8 |
A' |
1564 |
1415 |
7.87 |
|
|
|
9 |
A' |
1539 |
1392 |
26.56 |
|
|
|
10 |
A' |
1535 |
1389 |
62.10 |
|
|
|
11 |
A' |
1501 |
1358 |
4.06 |
|
|
|
12 |
A' |
1340 |
1212 |
79.82 |
|
|
|
13 |
A' |
1238 |
1120 |
30.35 |
|
|
|
14 |
A' |
1068 |
966 |
1.55 |
|
|
|
15 |
A' |
1040 |
940 |
16.44 |
|
|
|
16 |
A' |
943 |
853 |
4.08 |
|
|
|
17 |
A' |
837 |
757 |
6.76 |
|
|
|
18 |
A' |
634 |
573 |
1.00 |
|
|
|
19 |
A' |
587 |
531 |
3.66 |
|
|
|
20 |
A' |
511 |
463 |
4.09 |
|
|
|
21 |
A" |
3169 |
2866 |
7.10 |
|
|
|
22 |
A" |
1327 |
1201 |
0.04 |
|
|
|
23 |
A" |
1161 |
1050 |
3.39 |
|
|
|
24 |
A" |
1115 |
1009 |
10.84 |
|
|
|
25 |
A" |
969 |
877 |
31.11 |
|
|
|
26 |
A" |
897 |
811 |
24.43 |
|
|
|
27 |
A" |
676 |
612 |
3.97 |
|
|
|
28 |
A" |
413 |
374 |
3.69 |
|
|
|
29 |
A" |
352 |
318 |
1.93 |
|
|
|
30 |
A" |
91 |
83 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21635.4 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 19571.4 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-1.123 |
|
|
|
2 |
C |
1.238 |
|
|
|
3 |
C |
-0.140 |
|
|
|
4 |
C |
-0.488 |
|
|
|
5 |
C |
-0.206 |
|
|
|
6 |
C |
-0.804 |
|
|
|
7 |
O |
-1.390 |
|
|
|
8 |
H |
0.756 |
|
|
|
9 |
H |
0.529 |
|
|
|
10 |
H |
0.267 |
|
|
|
11 |
H |
1.093 |
|
|
|
12 |
H |
0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.414 |
-6.212 |
0.000 |
6.371 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.166 |
3.241 |
0.000 |
y |
3.241 |
-44.628 |
0.000 |
z |
0.000 |
0.000 |
-40.721 |
|
Traceless |
| x | y | z |
x |
3.508 |
3.241 |
0.000 |
y |
3.241 |
-4.685 |
0.000 |
z |
0.000 |
0.000 |
1.177 |
|
Polar |
3z2-r2 | 2.353 |
x2-y2 | 5.462 |
xy | 3.241 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.794 |
0.310 |
0.000 |
y |
0.310 |
13.102 |
0.000 |
z |
0.000 |
0.000 |
6.215 |
<r2> (average value of r
2) Å
2
<r2> |
176.203 |
(<r2>)1/2 |
13.274 |