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 |
3954 |
3577 |
49.10 |
|
|
|
2 |
A |
3819 |
3455 |
51.74 |
|
|
|
3 |
A |
3370 |
3048 |
10.42 |
|
|
|
4 |
A |
3292 |
2978 |
6.27 |
|
|
|
5 |
A |
3253 |
2942 |
15.32 |
|
|
|
6 |
A |
3228 |
2920 |
20.93 |
|
|
|
7 |
A |
3172 |
2869 |
22.59 |
|
|
|
8 |
A |
1924 |
1740 |
425.73 |
|
|
|
9 |
A |
1833 |
1659 |
76.72 |
|
|
|
10 |
A |
1767 |
1599 |
115.72 |
|
|
|
11 |
A |
1612 |
1458 |
17.73 |
|
|
|
12 |
A |
1592 |
1441 |
7.71 |
|
|
|
13 |
A |
1567 |
1418 |
10.69 |
|
|
|
14 |
A |
1542 |
1395 |
9.48 |
|
|
|
15 |
A |
1494 |
1351 |
107.70 |
|
|
|
16 |
A |
1330 |
1204 |
68.74 |
|
|
|
17 |
A |
1198 |
1084 |
7.97 |
|
|
|
18 |
A |
1171 |
1059 |
0.61 |
|
|
|
19 |
A |
1111 |
1005 |
9.93 |
|
|
|
20 |
A |
1085 |
982 |
39.47 |
|
|
|
21 |
A |
1017 |
920 |
3.52 |
|
|
|
22 |
A |
908 |
822 |
23.35 |
|
|
|
23 |
A |
798 |
722 |
5.23 |
|
|
|
24 |
A |
747 |
675 |
11.64 |
|
|
|
25 |
A |
625 |
566 |
15.58 |
|
|
|
26 |
A |
593 |
536 |
12.41 |
|
|
|
27 |
A |
548 |
496 |
5.28 |
|
|
|
28 |
A |
406 |
367 |
11.95 |
|
|
|
29 |
A |
358 |
324 |
178.63 |
|
|
|
30 |
A |
354 |
320 |
12.85 |
|
|
|
31 |
A |
282 |
256 |
17.84 |
|
|
|
32 |
A |
194 |
175 |
0.21 |
|
|
|
33 |
A |
69 |
62 |
4.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25106.4 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 22711.3 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.842 |
|
|
|
2 |
H |
-0.115 |
|
|
|
3 |
H |
0.322 |
|
|
|
4 |
C |
-1.089 |
|
|
|
5 |
H |
0.293 |
|
|
|
6 |
H |
0.060 |
|
|
|
7 |
H |
0.316 |
|
|
|
8 |
C |
-2.411 |
|
|
|
9 |
H |
0.426 |
|
|
|
10 |
H |
0.514 |
|
|
|
11 |
C |
1.054 |
|
|
|
12 |
O |
-1.103 |
|
|
|
13 |
C |
2.575 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.587 |
3.259 |
1.533 |
3.649 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.864 |
-4.277 |
-2.595 |
y |
-4.277 |
-38.006 |
-0.539 |
z |
-2.595 |
-0.539 |
-37.748 |
|
Traceless |
| x | y | z |
x |
6.012 |
-4.277 |
-2.595 |
y |
-4.277 |
-3.199 |
-0.539 |
z |
-2.595 |
-0.539 |
-2.813 |
|
Polar |
3z2-r2 | -5.626 |
x2-y2 | 6.141 |
xy | -4.277 |
xz | -2.595 |
yz | -0.539 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.935 |
0.427 |
-0.159 |
y |
0.427 |
10.337 |
-0.169 |
z |
-0.159 |
-0.169 |
6.473 |
<r2> (average value of r
2) Å
2
<r2> |
162.243 |
(<r2>)1/2 |
12.737 |