Vibrational Frequencies calculated at M06-2X/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' |
3144 |
2975 |
9.16 |
|
|
|
2 |
A' |
3107 |
2940 |
6.25 |
|
|
|
3 |
A' |
3064 |
2899 |
7.23 |
|
|
|
4 |
A' |
1769 |
1674 |
543.29 |
|
|
|
5 |
A' |
1534 |
1451 |
2.00 |
|
|
|
6 |
A' |
1503 |
1423 |
7.28 |
|
|
|
7 |
A' |
1450 |
1372 |
25.47 |
|
|
|
8 |
A' |
1416 |
1339 |
85.72 |
|
|
|
9 |
A' |
1372 |
1298 |
199.92 |
|
|
|
10 |
A' |
1161 |
1098 |
19.87 |
|
|
|
11 |
A' |
1076 |
1018 |
89.02 |
|
|
|
12 |
A' |
978 |
925 |
193.26 |
|
|
|
13 |
A' |
924 |
875 |
60.86 |
|
|
|
14 |
A' |
752 |
712 |
8.04 |
|
|
|
15 |
A' |
597 |
564 |
3.30 |
|
|
|
16 |
A' |
393 |
371 |
1.94 |
|
|
|
17 |
A' |
234 |
222 |
0.33 |
|
|
|
18 |
A" |
3169 |
2999 |
18.01 |
|
|
|
19 |
A" |
3145 |
2976 |
0.45 |
|
|
|
20 |
A" |
1486 |
1406 |
7.93 |
|
|
|
21 |
A" |
1313 |
1242 |
1.13 |
|
|
|
22 |
A" |
1188 |
1124 |
4.79 |
|
|
|
23 |
A" |
827 |
782 |
0.37 |
|
|
|
24 |
A" |
801 |
758 |
15.55 |
|
|
|
25 |
A" |
222 |
210 |
0.81 |
|
|
|
26 |
A" |
109 |
103 |
0.21 |
|
|
|
27 |
A" |
94 |
89 |
1.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18413.6 cm
-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 17423.0 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 M06-2X/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.311 |
|
|
|
2 |
O |
-0.148 |
|
|
|
3 |
O |
-0.192 |
|
|
|
4 |
O |
-0.223 |
|
|
|
5 |
C |
-0.129 |
|
|
|
6 |
C |
-0.392 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.154 |
|
|
|
11 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.736 |
0.222 |
0.000 |
3.743 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.024 |
-0.046 |
0.000 |
y |
-0.046 |
-38.611 |
0.000 |
z |
0.000 |
0.000 |
-33.429 |
|
Traceless |
| x | y | z |
x |
-0.004 |
-0.046 |
0.000 |
y |
-0.046 |
-3.885 |
0.000 |
z |
0.000 |
0.000 |
3.888 |
|
Polar |
3z2-r2 | 7.776 |
x2-y2 | 2.587 |
xy | -0.046 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.435 |
-0.014 |
0.000 |
y |
-0.014 |
6.768 |
0.000 |
z |
0.000 |
0.000 |
4.750 |
<r2> (average value of r
2) Å
2
<r2> |
176.328 |
(<r2>)1/2 |
13.279 |