Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3742 |
3579 |
33.97 |
|
|
|
2 |
A |
3666 |
3507 |
30.36 |
|
|
|
3 |
A |
3624 |
3466 |
23.07 |
|
|
|
4 |
A |
3144 |
3008 |
23.61 |
|
|
|
5 |
A |
3129 |
2993 |
32.28 |
|
|
|
6 |
A |
3053 |
2921 |
20.01 |
|
|
|
7 |
A |
3047 |
2914 |
30.92 |
|
|
|
8 |
A |
3017 |
2885 |
43.78 |
|
|
|
9 |
A |
1840 |
1760 |
538.45 |
|
|
|
10 |
A |
1637 |
1565 |
182.74 |
|
|
|
11 |
A |
1550 |
1482 |
4.38 |
|
|
|
12 |
A |
1521 |
1455 |
3.49 |
|
|
|
13 |
A |
1502 |
1436 |
9.09 |
|
|
|
14 |
A |
1482 |
1418 |
44.25 |
|
|
|
15 |
A |
1458 |
1395 |
236.79 |
|
|
|
16 |
A |
1429 |
1367 |
30.88 |
|
|
|
17 |
A |
1378 |
1318 |
14.76 |
|
|
|
18 |
A |
1322 |
1264 |
2.46 |
|
|
|
19 |
A |
1223 |
1170 |
19.29 |
|
|
|
20 |
A |
1182 |
1130 |
1.44 |
|
|
|
21 |
A |
1136 |
1087 |
21.29 |
|
|
|
22 |
A |
1080 |
1033 |
15.54 |
|
|
|
23 |
A |
1010 |
966 |
2.18 |
|
|
|
24 |
A |
916 |
876 |
2.88 |
|
|
|
25 |
A |
851 |
814 |
0.61 |
|
|
|
26 |
A |
792 |
758 |
50.75 |
|
|
|
27 |
A |
598 |
572 |
42.26 |
|
|
|
28 |
A |
567 |
542 |
11.46 |
|
|
|
29 |
A |
528 |
505 |
132.25 |
|
|
|
30 |
A |
476 |
456 |
25.48 |
|
|
|
31 |
A |
370 |
354 |
0.03 |
|
|
|
32 |
A |
360 |
344 |
139.90 |
|
|
|
33 |
A |
294 |
282 |
2.56 |
|
|
|
34 |
A |
203 |
194 |
3.27 |
|
|
|
35 |
A |
119 |
114 |
7.34 |
|
|
|
36 |
A |
71 |
68 |
0.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26657.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 25498.1 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.364 |
|
|
|
2 |
H |
0.128 |
|
|
|
3 |
H |
0.130 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
C |
-0.103 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
N |
-0.446 |
|
|
|
9 |
H |
0.244 |
|
|
|
10 |
N |
-0.487 |
|
|
|
11 |
H |
0.240 |
|
|
|
12 |
H |
0.221 |
|
|
|
13 |
C |
0.459 |
|
|
|
14 |
O |
-0.402 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.159 |
2.725 |
-0.579 |
4.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.316 |
6.988 |
-1.495 |
y |
6.988 |
-34.792 |
-1.674 |
z |
-1.495 |
-1.674 |
-37.870 |
|
Traceless |
| x | y | z |
x |
-1.985 |
6.988 |
-1.495 |
y |
6.988 |
3.302 |
-1.674 |
z |
-1.495 |
-1.674 |
-1.316 |
|
Polar |
3z2-r2 | -2.633 |
x2-y2 | -3.525 |
xy | 6.988 |
xz | -1.495 |
yz | -1.674 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.278 |
-0.144 |
0.133 |
y |
-0.144 |
7.683 |
-0.065 |
z |
0.133 |
-0.065 |
5.449 |
<r2> (average value of r
2) Å
2
<r2> |
201.444 |
(<r2>)1/2 |
14.193 |