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 |
3899 |
3527 |
449.03 |
|
|
|
2 |
A |
3804 |
3441 |
10.94 |
|
|
|
3 |
A |
3725 |
3370 |
7.15 |
|
|
|
4 |
A |
3259 |
2948 |
12.68 |
|
|
|
5 |
A |
3207 |
2901 |
33.73 |
|
|
|
6 |
A |
3162 |
2861 |
10.50 |
|
|
|
7 |
A |
3153 |
2852 |
56.39 |
|
|
|
8 |
A |
2003 |
1812 |
519.40 |
|
|
|
9 |
A |
1790 |
1620 |
36.70 |
|
|
|
10 |
A |
1639 |
1483 |
2.74 |
|
|
|
11 |
A |
1588 |
1436 |
16.00 |
|
|
|
12 |
A |
1556 |
1408 |
305.85 |
|
|
|
13 |
A |
1544 |
1396 |
75.76 |
|
|
|
14 |
A |
1493 |
1351 |
11.56 |
|
|
|
15 |
A |
1427 |
1291 |
3.80 |
|
|
|
16 |
A |
1407 |
1273 |
4.58 |
|
|
|
17 |
A |
1349 |
1221 |
56.47 |
|
|
|
18 |
A |
1246 |
1127 |
6.77 |
|
|
|
19 |
A |
1160 |
1049 |
13.96 |
|
|
|
20 |
A |
1102 |
997 |
16.01 |
|
|
|
21 |
A |
1046 |
946 |
14.88 |
|
|
|
22 |
A |
982 |
889 |
46.30 |
|
|
|
23 |
A |
938 |
848 |
70.16 |
|
|
|
24 |
A |
892 |
807 |
28.77 |
|
|
|
25 |
A |
852 |
771 |
66.14 |
|
|
|
26 |
A |
765 |
692 |
18.41 |
|
|
|
27 |
A |
622 |
563 |
6.56 |
|
|
|
28 |
A |
522 |
472 |
10.18 |
|
|
|
29 |
A |
412 |
373 |
15.15 |
|
|
|
30 |
A |
332 |
301 |
10.87 |
|
|
|
31 |
A |
267 |
242 |
3.19 |
|
|
|
32 |
A |
198 |
179 |
5.22 |
|
|
|
33 |
A |
82 |
75 |
1.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25712.6 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 23259.6 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 |
-0.413 |
|
|
|
2 |
C |
-0.701 |
|
|
|
3 |
C |
-0.234 |
|
|
|
4 |
C |
1.375 |
|
|
|
5 |
O |
-0.797 |
|
|
|
6 |
O |
-1.276 |
|
|
|
7 |
H |
0.023 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.448 |
|
|
|
10 |
H |
0.628 |
|
|
|
11 |
H |
0.362 |
|
|
|
12 |
H |
0.428 |
|
|
|
13 |
H |
0.009 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.453 |
-1.170 |
0.624 |
6.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.878 |
0.965 |
-0.649 |
y |
0.965 |
-37.484 |
-0.086 |
z |
-0.649 |
-0.086 |
-33.694 |
|
Traceless |
| x | y | z |
x |
-5.289 |
0.965 |
-0.649 |
y |
0.965 |
-0.198 |
-0.086 |
z |
-0.649 |
-0.086 |
5.487 |
|
Polar |
3z2-r2 | 10.974 |
x2-y2 | -3.394 |
xy | 0.965 |
xz | -0.649 |
yz | -0.086 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.557 |
0.366 |
0.105 |
y |
0.366 |
7.245 |
0.023 |
z |
0.105 |
0.023 |
6.099 |
<r2> (average value of r
2) Å
2
<r2> |
172.436 |
(<r2>)1/2 |
13.131 |