Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
3769 |
3590 |
108.41 |
|
|
|
2 |
A |
3728 |
3551 |
77.34 |
|
|
|
3 |
A |
3613 |
3442 |
9.29 |
|
|
|
4 |
A |
3409 |
3247 |
758.38 |
|
|
|
5 |
A |
3181 |
3030 |
786.40 |
|
|
|
6 |
A |
3104 |
2957 |
113.62 |
|
|
|
7 |
A |
3019 |
2876 |
176.08 |
|
|
|
8 |
A |
1811 |
1725 |
717.45 |
|
|
|
9 |
A |
1754 |
1671 |
136.47 |
|
|
|
10 |
A |
1684 |
1604 |
5.70 |
|
|
|
11 |
A |
1658 |
1580 |
5.47 |
|
|
|
12 |
A |
1448 |
1379 |
32.08 |
|
|
|
13 |
A |
1429 |
1361 |
17.67 |
|
|
|
14 |
A |
1378 |
1313 |
32.09 |
|
|
|
15 |
A |
1365 |
1301 |
122.58 |
|
|
|
16 |
A |
1167 |
1112 |
76.97 |
|
|
|
17 |
A |
1131 |
1077 |
1.26 |
|
|
|
18 |
A |
1117 |
1064 |
3.95 |
|
|
|
19 |
A |
1066 |
1015 |
14.54 |
|
|
|
20 |
A |
1053 |
1003 |
0.11 |
|
|
|
21 |
A |
906 |
863 |
81.93 |
|
|
|
22 |
A |
802 |
764 |
0.67 |
|
|
|
23 |
A |
754 |
718 |
162.85 |
|
|
|
24 |
A |
650 |
620 |
10.72 |
|
|
|
25 |
A |
592 |
564 |
8.80 |
|
|
|
26 |
A |
525 |
500 |
110.08 |
|
|
|
27 |
A |
378 |
360 |
89.88 |
|
|
|
28 |
A |
229 |
218 |
85.50 |
|
|
|
29 |
A |
183 |
175 |
0.03 |
|
|
|
30 |
A |
157 |
150 |
0.99 |
|
|
|
31 |
A |
152 |
145 |
2.47 |
|
|
|
32 |
A |
93 |
89 |
108.49 |
|
|
|
33 |
A |
53 |
51 |
8.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23678.8 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 22556.5 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.417 |
|
|
|
2 |
N |
-0.567 |
|
|
|
3 |
N |
-0.702 |
|
|
|
4 |
C |
0.308 |
|
|
|
5 |
O |
-0.575 |
|
|
|
6 |
C |
0.152 |
|
|
|
7 |
N |
-0.606 |
|
|
|
8 |
H |
0.401 |
|
|
|
9 |
H |
0.315 |
|
|
|
10 |
H |
0.119 |
|
|
|
11 |
H |
0.283 |
|
|
|
12 |
H |
0.135 |
|
|
|
13 |
H |
0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.353 |
1.687 |
-0.010 |
2.162 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.086 |
7.528 |
-0.006 |
y |
7.528 |
-33.412 |
0.001 |
z |
-0.006 |
0.001 |
-40.383 |
|
Traceless |
| x | y | z |
x |
13.812 |
7.528 |
-0.006 |
y |
7.528 |
-1.678 |
0.001 |
z |
-0.006 |
0.001 |
-12.134 |
|
Polar |
3z2-r2 | -24.268 |
x2-y2 | 10.326 |
xy | 7.528 |
xz | -0.006 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.916 |
0.477 |
-0.001 |
y |
0.477 |
10.076 |
0.000 |
z |
-0.001 |
0.000 |
5.254 |
<r2> (average value of r
2) Å
2
<r2> |
217.877 |
(<r2>)1/2 |
14.761 |