Vibrational Frequencies calculated at HF/TZVP
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 |
4167 |
3786 |
54.13 |
|
|
|
2 |
A |
3368 |
3060 |
19.54 |
|
|
|
3 |
A |
3309 |
3007 |
6.85 |
|
|
|
4 |
A |
3284 |
2984 |
13.13 |
|
|
|
5 |
A |
3183 |
2892 |
51.87 |
|
|
|
6 |
A |
3141 |
2853 |
65.81 |
|
|
|
7 |
A |
1854 |
1685 |
2.54 |
|
|
|
8 |
A |
1644 |
1493 |
1.33 |
|
|
|
9 |
A |
1604 |
1458 |
26.95 |
|
|
|
10 |
A |
1546 |
1404 |
5.32 |
|
|
|
11 |
A |
1423 |
1293 |
0.84 |
|
|
|
12 |
A |
1390 |
1263 |
10.19 |
|
|
|
13 |
A |
1341 |
1218 |
106.59 |
|
|
|
14 |
A |
1256 |
1142 |
27.77 |
|
|
|
15 |
A |
1172 |
1064 |
87.85 |
|
|
|
16 |
A |
1133 |
1029 |
5.52 |
|
|
|
17 |
A |
1079 |
980 |
68.87 |
|
|
|
18 |
A |
1049 |
953 |
5.29 |
|
|
|
19 |
A |
979 |
889 |
4.16 |
|
|
|
20 |
A |
712 |
647 |
5.96 |
|
|
|
21 |
A |
479 |
435 |
3.72 |
|
|
|
22 |
A |
364 |
331 |
13.19 |
|
|
|
23 |
A |
278 |
253 |
146.37 |
|
|
|
24 |
A |
124 |
113 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19937.8 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 18115.5 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.007 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
C |
-0.267 |
|
|
|
4 |
O |
-0.424 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.065 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.103 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.414 |
1.527 |
0.940 |
1.840 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.944 |
3.072 |
1.851 |
y |
3.072 |
-24.806 |
-1.498 |
z |
1.851 |
-1.498 |
-27.119 |
|
Traceless |
| x | y | z |
x |
5.019 |
3.072 |
1.851 |
y |
3.072 |
-0.774 |
-1.498 |
z |
1.851 |
-1.498 |
-4.245 |
|
Polar |
3z2-r2 | -8.489 |
x2-y2 | 3.862 |
xy | 3.072 |
xz | 1.851 |
yz | -1.498 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.551 |
-0.386 |
0.760 |
y |
-0.386 |
5.002 |
-0.327 |
z |
0.760 |
-0.327 |
4.509 |
<r2> (average value of r
2) Å
2
<r2> |
92.064 |
(<r2>)1/2 |
9.595 |