Vibrational Frequencies calculated at wB97X-D/aug-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' |
3531 |
3378 |
0.92 |
|
|
|
2 |
A' |
3158 |
3021 |
55.48 |
|
|
|
3 |
A' |
3130 |
2994 |
16.27 |
|
|
|
4 |
A' |
3098 |
2964 |
33.81 |
|
|
|
5 |
A' |
3083 |
2949 |
22.63 |
|
|
|
6 |
A' |
3012 |
2882 |
78.12 |
|
|
|
7 |
A' |
1659 |
1587 |
26.33 |
|
|
|
8 |
A' |
1506 |
1441 |
5.17 |
|
|
|
9 |
A' |
1475 |
1411 |
3.49 |
|
|
|
10 |
A' |
1404 |
1343 |
25.43 |
|
|
|
11 |
A' |
1300 |
1243 |
7.14 |
|
|
|
12 |
A' |
1253 |
1198 |
1.12 |
|
|
|
13 |
A' |
1172 |
1122 |
7.73 |
|
|
|
14 |
A' |
1093 |
1046 |
7.18 |
|
|
|
15 |
A' |
971 |
928 |
3.12 |
|
|
|
16 |
A' |
897 |
858 |
2.09 |
|
|
|
17 |
A' |
862 |
825 |
59.74 |
|
|
|
18 |
A' |
810 |
775 |
65.60 |
|
|
|
19 |
A' |
674 |
644 |
1.77 |
|
|
|
20 |
A' |
401 |
384 |
5.25 |
|
|
|
21 |
A' |
137 |
131 |
0.92 |
|
|
|
22 |
A" |
3613 |
3456 |
1.49 |
|
|
|
23 |
A" |
3136 |
3000 |
9.20 |
|
|
|
24 |
A" |
3079 |
2946 |
75.56 |
|
|
|
25 |
A" |
1463 |
1399 |
4.48 |
|
|
|
26 |
A" |
1352 |
1293 |
0.01 |
|
|
|
27 |
A" |
1282 |
1226 |
0.51 |
|
|
|
28 |
A" |
1272 |
1217 |
0.45 |
|
|
|
29 |
A" |
1234 |
1180 |
0.97 |
|
|
|
30 |
A" |
1176 |
1125 |
0.29 |
|
|
|
31 |
A" |
1041 |
996 |
0.03 |
|
|
|
32 |
A" |
956 |
914 |
0.38 |
|
|
|
33 |
A" |
931 |
890 |
2.12 |
|
|
|
34 |
A" |
765 |
732 |
0.33 |
|
|
|
35 |
A" |
392 |
375 |
7.62 |
|
|
|
36 |
A" |
262 |
250 |
26.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28290.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 27062.5 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.519 |
|
|
|
2 |
H |
0.043 |
|
|
|
3 |
H |
0.043 |
|
|
|
4 |
C |
-0.822 |
|
|
|
5 |
H |
0.338 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
C |
-0.822 |
|
|
|
8 |
H |
0.338 |
|
|
|
9 |
H |
0.198 |
|
|
|
10 |
C |
0.549 |
|
|
|
11 |
H |
0.368 |
|
|
|
12 |
C |
-0.454 |
|
|
|
13 |
H |
0.327 |
|
|
|
14 |
H |
0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.369 |
1.147 |
0.000 |
1.205 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.791 |
-2.193 |
0.000 |
y |
-2.193 |
-31.126 |
0.000 |
z |
0.000 |
0.000 |
-31.530 |
|
Traceless |
| x | y | z |
x |
-1.463 |
-2.193 |
0.000 |
y |
-2.193 |
1.034 |
0.000 |
z |
0.000 |
0.000 |
0.429 |
|
Polar |
3z2-r2 | 0.858 |
x2-y2 | -1.665 |
xy | -2.193 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.333 |
-0.487 |
0.000 |
y |
-0.487 |
8.551 |
0.000 |
z |
0.000 |
0.000 |
8.403 |
<r2> (average value of r
2) Å
2
<r2> |
113.690 |
(<r2>)1/2 |
10.663 |