Vibrational Frequencies calculated at HF/CEP-121G
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 |
3981 |
3633 |
38.35 |
|
|
|
2 |
A |
3818 |
3484 |
45.34 |
|
|
|
3 |
A |
3386 |
3090 |
22.46 |
|
|
|
4 |
A |
3289 |
3001 |
6.82 |
|
|
|
5 |
A |
3271 |
2985 |
17.67 |
|
|
|
6 |
A |
3244 |
2960 |
34.62 |
|
|
|
7 |
A |
3161 |
2884 |
31.54 |
|
|
|
8 |
A |
1843 |
1682 |
139.75 |
|
|
|
9 |
A |
1807 |
1649 |
177.46 |
|
|
|
10 |
A |
1762 |
1608 |
272.07 |
|
|
|
11 |
A |
1633 |
1490 |
15.42 |
|
|
|
12 |
A |
1616 |
1475 |
10.39 |
|
|
|
13 |
A |
1579 |
1441 |
18.29 |
|
|
|
14 |
A |
1565 |
1428 |
4.48 |
|
|
|
15 |
A |
1510 |
1378 |
135.70 |
|
|
|
16 |
A |
1338 |
1221 |
81.40 |
|
|
|
17 |
A |
1204 |
1098 |
5.94 |
|
|
|
18 |
A |
1191 |
1087 |
1.36 |
|
|
|
19 |
A |
1126 |
1027 |
10.32 |
|
|
|
20 |
A |
1113 |
1016 |
58.28 |
|
|
|
21 |
A |
1028 |
938 |
1.64 |
|
|
|
22 |
A |
889 |
811 |
45.17 |
|
|
|
23 |
A |
793 |
724 |
3.90 |
|
|
|
24 |
A |
741 |
676 |
64.28 |
|
|
|
25 |
A |
636 |
580 |
107.94 |
|
|
|
26 |
A |
611 |
558 |
24.96 |
|
|
|
27 |
A |
544 |
496 |
18.97 |
|
|
|
28 |
A |
540 |
492 |
156.49 |
|
|
|
29 |
A |
400 |
365 |
2.33 |
|
|
|
30 |
A |
354 |
323 |
4.04 |
|
|
|
31 |
A |
282 |
258 |
12.54 |
|
|
|
32 |
A |
176 |
160 |
0.18 |
|
|
|
33 |
A |
75 |
69 |
9.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25251.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 23042.2 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.658 |
|
|
|
2 |
H |
0.361 |
|
|
|
3 |
H |
0.352 |
|
|
|
4 |
C |
-0.592 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
H |
0.157 |
|
|
|
8 |
C |
-0.516 |
|
|
|
9 |
H |
0.166 |
|
|
|
10 |
H |
0.170 |
|
|
|
11 |
C |
0.281 |
|
|
|
12 |
O |
-0.352 |
|
|
|
13 |
C |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.596 |
4.052 |
1.450 |
4.345 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.235 |
-5.359 |
-2.096 |
y |
-5.359 |
-39.032 |
-1.199 |
z |
-2.096 |
-1.199 |
-38.790 |
|
Traceless |
| x | y | z |
x |
7.676 |
-5.359 |
-2.096 |
y |
-5.359 |
-4.019 |
-1.199 |
z |
-2.096 |
-1.199 |
-3.657 |
|
Polar |
3z2-r2 | -7.314 |
x2-y2 | 7.797 |
xy | -5.359 |
xz | -2.096 |
yz | -1.199 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.563 |
0.640 |
-0.149 |
y |
0.640 |
9.997 |
-0.235 |
z |
-0.149 |
-0.235 |
5.058 |
<r2> (average value of r
2) Å
2
<r2> |
136.385 |
(<r2>)1/2 |
11.678 |