Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3608 |
3537 |
19.05 |
|
|
|
2 |
A |
3562 |
3492 |
22.71 |
|
|
|
3 |
A |
3488 |
3419 |
7.80 |
|
|
|
4 |
A |
3089 |
3028 |
22.31 |
|
|
|
5 |
A |
3015 |
2955 |
50.35 |
|
|
|
6 |
A |
2966 |
2908 |
57.84 |
|
|
|
7 |
A |
1780 |
1745 |
368.32 |
|
|
|
8 |
A |
1633 |
1601 |
105.77 |
|
|
|
9 |
A |
1520 |
1490 |
24.55 |
|
|
|
10 |
A |
1489 |
1460 |
6.13 |
|
|
|
11 |
A |
1476 |
1447 |
39.61 |
|
|
|
12 |
A |
1433 |
1404 |
17.99 |
|
|
|
13 |
A |
1381 |
1354 |
174.03 |
|
|
|
14 |
A |
1185 |
1162 |
0.73 |
|
|
|
15 |
A |
1139 |
1117 |
11.56 |
|
|
|
16 |
A |
1124 |
1102 |
31.33 |
|
|
|
17 |
A |
1064 |
1043 |
34.32 |
|
|
|
18 |
A |
870 |
853 |
3.01 |
|
|
|
19 |
A |
752 |
738 |
74.95 |
|
|
|
20 |
A |
609 |
597 |
38.03 |
|
|
|
21 |
A |
586 |
575 |
180.56 |
|
|
|
22 |
A |
531 |
520 |
14.08 |
|
|
|
23 |
A |
487 |
478 |
43.21 |
|
|
|
24 |
A |
397 |
389 |
85.12 |
|
|
|
25 |
A |
278 |
273 |
3.06 |
|
|
|
26 |
A |
158 |
155 |
3.89 |
|
|
|
27 |
A |
110 |
108 |
5.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19864.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19474.8 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.327 |
|
|
|
2 |
H |
0.156 |
|
|
|
3 |
H |
0.169 |
|
|
|
4 |
H |
0.173 |
|
|
|
5 |
H |
0.334 |
|
|
|
6 |
N |
-0.572 |
|
|
|
7 |
C |
0.656 |
|
|
|
8 |
H |
0.320 |
|
|
|
9 |
H |
0.337 |
|
|
|
10 |
N |
-0.739 |
|
|
|
11 |
O |
-0.507 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.208 |
1.837 |
-0.662 |
3.755 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.650 |
5.138 |
-1.053 |
y |
5.138 |
-26.048 |
-2.284 |
z |
-1.053 |
-2.284 |
-31.153 |
|
Traceless |
| x | y | z |
x |
-2.049 |
5.138 |
-1.053 |
y |
5.138 |
4.854 |
-2.284 |
z |
-1.053 |
-2.284 |
-2.805 |
|
Polar |
3z2-r2 | -5.609 |
x2-y2 | -4.602 |
xy | 5.138 |
xz | -1.053 |
yz | -2.284 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.229 |
-0.088 |
0.182 |
y |
-0.088 |
6.160 |
-0.100 |
z |
0.182 |
-0.100 |
3.544 |
<r2> (average value of r
2) Å
2
<r2> |
119.621 |
(<r2>)1/2 |
10.937 |