Vibrational Frequencies calculated at HF/daug-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' |
3372 |
3075 |
4.94 |
127.44 |
0.14 |
0.24 |
2 |
A' |
3360 |
3065 |
14.68 |
151.45 |
0.11 |
0.20 |
3 |
A' |
3349 |
3054 |
17.03 |
61.17 |
0.75 |
0.86 |
4 |
A' |
3335 |
3042 |
3.26 |
87.76 |
0.68 |
0.81 |
5 |
A' |
3327 |
3034 |
3.40 |
34.38 |
0.49 |
0.66 |
6 |
A' |
3117 |
2843 |
89.81 |
107.90 |
0.28 |
0.44 |
7 |
A' |
1958 |
1786 |
386.29 |
101.64 |
0.33 |
0.49 |
8 |
A' |
1789 |
1632 |
23.04 |
90.37 |
0.59 |
0.75 |
9 |
A' |
1768 |
1612 |
9.27 |
9.52 |
0.67 |
0.81 |
10 |
A' |
1641 |
1497 |
0.39 |
0.63 |
0.61 |
0.76 |
11 |
A' |
1595 |
1454 |
11.57 |
1.37 |
0.30 |
0.47 |
12 |
A' |
1525 |
1391 |
13.81 |
1.11 |
0.46 |
0.63 |
13 |
A' |
1440 |
1313 |
15.75 |
1.26 |
0.48 |
0.65 |
14 |
A' |
1344 |
1226 |
17.66 |
1.97 |
0.31 |
0.48 |
15 |
A' |
1307 |
1192 |
47.03 |
28.04 |
0.16 |
0.27 |
16 |
A' |
1270 |
1158 |
17.50 |
9.68 |
0.13 |
0.24 |
17 |
A' |
1218 |
1111 |
7.45 |
8.12 |
0.63 |
0.78 |
18 |
A' |
1164 |
1062 |
0.98 |
0.72 |
0.63 |
0.77 |
19 |
A' |
1112 |
1014 |
1.00 |
11.79 |
0.03 |
0.06 |
20 |
A' |
1082 |
987 |
0.43 |
46.77 |
0.03 |
0.06 |
21 |
A' |
888 |
810 |
37.96 |
16.42 |
0.04 |
0.09 |
22 |
A' |
702 |
640 |
32.91 |
2.19 |
0.28 |
0.44 |
23 |
A' |
670 |
611 |
1.02 |
4.55 |
0.75 |
0.86 |
24 |
A' |
470 |
428 |
0.15 |
4.85 |
0.16 |
0.27 |
25 |
A' |
238 |
217 |
10.15 |
0.68 |
0.45 |
0.62 |
26 |
A" |
1139 |
1038 |
0.27 |
1.87 |
0.75 |
0.86 |
27 |
A" |
1119 |
1020 |
0.01 |
0.01 |
0.75 |
0.86 |
28 |
A" |
1105 |
1008 |
0.01 |
0.11 |
0.75 |
0.86 |
29 |
A" |
1042 |
951 |
1.96 |
1.19 |
0.75 |
0.86 |
30 |
A" |
948 |
864 |
0.00 |
1.58 |
0.75 |
0.86 |
31 |
A" |
833 |
759 |
63.39 |
1.04 |
0.75 |
0.86 |
32 |
A" |
754 |
688 |
31.76 |
0.00 |
0.75 |
0.86 |
33 |
A" |
508 |
464 |
8.44 |
0.12 |
0.75 |
0.86 |
34 |
A" |
455 |
415 |
0.06 |
0.01 |
0.75 |
0.86 |
35 |
A" |
251 |
228 |
10.01 |
0.88 |
0.75 |
0.86 |
36 |
A" |
123 |
112 |
7.40 |
0.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 25657.5 cm
-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 23399.7 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 HF/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
2.352 |
|
|
|
2 |
C |
-0.025 |
|
|
|
3 |
C |
-0.127 |
|
|
|
4 |
C |
1.512 |
|
|
|
5 |
C |
0.927 |
|
|
|
6 |
C |
0.238 |
|
|
|
7 |
C |
1.166 |
|
|
|
8 |
O |
-0.914 |
|
|
|
9 |
H |
-0.966 |
|
|
|
10 |
H |
-0.940 |
|
|
|
11 |
H |
-0.770 |
|
|
|
12 |
H |
-0.808 |
|
|
|
13 |
H |
-0.821 |
|
|
|
14 |
H |
-0.824 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.553 |
-2.463 |
0.000 |
3.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.239 |
7.201 |
0.000 |
y |
7.201 |
-47.686 |
0.000 |
z |
0.000 |
0.000 |
-50.365 |
|
Traceless |
| x | y | z |
x |
3.786 |
7.201 |
0.000 |
y |
7.201 |
0.117 |
0.000 |
z |
0.000 |
0.000 |
-3.903 |
|
Polar |
3z2-r2 | -7.806 |
x2-y2 | 2.446 |
xy | 7.201 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.530 |
-1.027 |
0.000 |
y |
-1.027 |
15.480 |
0.000 |
z |
0.000 |
0.000 |
7.459 |
<r2> (average value of r
2) Å
2
<r2> |
260.832 |
(<r2>)1/2 |
16.150 |