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 |
4010 |
3643 |
217.71 |
|
|
|
2 |
A |
3820 |
3471 |
12.28 |
|
|
|
3 |
A |
3733 |
3391 |
6.40 |
|
|
|
4 |
A |
3280 |
2980 |
12.60 |
|
|
|
5 |
A |
3231 |
2936 |
43.84 |
|
|
|
6 |
A |
3192 |
2900 |
13.88 |
|
|
|
7 |
A |
3171 |
2881 |
21.04 |
|
|
|
8 |
A |
2019 |
1835 |
402.07 |
|
|
|
9 |
A |
1804 |
1639 |
44.34 |
|
|
|
10 |
A |
1620 |
1472 |
13.71 |
|
|
|
11 |
A |
1611 |
1464 |
2.51 |
|
|
|
12 |
A |
1544 |
1403 |
39.66 |
|
|
|
13 |
A |
1535 |
1395 |
215.66 |
|
|
|
14 |
A |
1510 |
1372 |
198.15 |
|
|
|
15 |
A |
1441 |
1309 |
71.66 |
|
|
|
16 |
A |
1337 |
1215 |
12.02 |
|
|
|
17 |
A |
1319 |
1198 |
5.30 |
|
|
|
18 |
A |
1250 |
1135 |
16.07 |
|
|
|
19 |
A |
1176 |
1068 |
62.49 |
|
|
|
20 |
A |
1100 |
1000 |
1.01 |
|
|
|
21 |
A |
1013 |
920 |
41.53 |
|
|
|
22 |
A |
946 |
860 |
112.31 |
|
|
|
23 |
A |
880 |
799 |
5.00 |
|
|
|
24 |
A |
811 |
737 |
9.01 |
|
|
|
25 |
A |
803 |
730 |
144.99 |
|
|
|
26 |
A |
601 |
546 |
11.14 |
|
|
|
27 |
A |
573 |
520 |
2.20 |
|
|
|
28 |
A |
441 |
401 |
6.86 |
|
|
|
29 |
A |
382 |
347 |
11.18 |
|
|
|
30 |
A |
302 |
274 |
16.92 |
|
|
|
31 |
A |
291 |
264 |
14.47 |
|
|
|
32 |
A |
250 |
227 |
1.00 |
|
|
|
33 |
A |
61 |
55 |
1.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25526.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 23193.5 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 |
N |
-0.539 |
|
|
|
2 |
C |
-0.289 |
|
|
|
3 |
C |
0.104 |
|
|
|
4 |
C |
0.308 |
|
|
|
5 |
O |
-0.336 |
|
|
|
6 |
O |
-0.415 |
|
|
|
7 |
H |
0.212 |
|
|
|
8 |
H |
0.220 |
|
|
|
9 |
H |
0.127 |
|
|
|
10 |
H |
0.081 |
|
|
|
11 |
H |
0.118 |
|
|
|
12 |
H |
0.087 |
|
|
|
13 |
H |
0.322 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.077 |
2.443 |
0.363 |
5.646 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.159 |
-1.056 |
-0.367 |
y |
-1.056 |
-38.205 |
-0.160 |
z |
-0.367 |
-0.160 |
-33.575 |
|
Traceless |
| x | y | z |
x |
-4.269 |
-1.056 |
-0.367 |
y |
-1.056 |
-1.338 |
-0.160 |
z |
-0.367 |
-0.160 |
5.607 |
|
Polar |
3z2-r2 | 11.214 |
x2-y2 | -1.954 |
xy | -1.056 |
xz | -0.367 |
yz | -0.160 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.897 |
0.249 |
0.066 |
y |
0.249 |
7.430 |
-0.031 |
z |
0.066 |
-0.031 |
5.536 |
<r2> (average value of r
2) Å
2
<r2> |
161.138 |
(<r2>)1/2 |
12.694 |