Vibrational Frequencies calculated at SVWN/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 |
A1 |
3103 |
3079 |
2.79 |
|
|
|
2 |
A1 |
2976 |
2953 |
19.00 |
|
|
|
3 |
A1 |
1377 |
1366 |
0.46 |
|
|
|
4 |
A1 |
1228 |
1218 |
0.36 |
|
|
|
5 |
A1 |
926 |
919 |
19.98 |
|
|
|
6 |
A1 |
611 |
606 |
0.26 |
|
|
|
7 |
A1 |
200 |
199 |
0.04 |
|
|
|
8 |
A2 |
3092 |
3067 |
0.00 |
|
|
|
9 |
A2 |
1354 |
1343 |
0.00 |
|
|
|
10 |
A2 |
845 |
838 |
0.00 |
|
|
|
11 |
A2 |
165 |
164 |
0.00 |
|
|
|
12 |
B1 |
3082 |
3057 |
7.51 |
|
|
|
13 |
B1 |
1362 |
1352 |
20.96 |
|
|
|
14 |
B1 |
879 |
872 |
15.77 |
|
|
|
15 |
B1 |
152 |
151 |
0.53 |
|
|
|
16 |
B2 |
3105 |
3080 |
0.01 |
|
|
|
17 |
B2 |
2983 |
2959 |
14.43 |
|
|
|
18 |
B2 |
1368 |
1358 |
24.23 |
|
|
|
19 |
B2 |
1205 |
1195 |
2.45 |
|
|
|
20 |
B2 |
807 |
801 |
1.26 |
|
|
|
21 |
B2 |
622 |
617 |
2.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15719.8 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 15595.6 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.
Geometric Data calculated at SVWN/cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.475 |
C2 |
0.000 |
1.436 |
-0.819 |
C3 |
0.000 |
-1.436 |
-0.819 |
H4 |
0.000 |
2.388 |
-0.253 |
H5 |
0.000 |
-2.388 |
-0.253 |
H6 |
0.909 |
1.391 |
-1.451 |
H7 |
-0.909 |
1.391 |
-1.451 |
H8 |
-0.909 |
-1.391 |
-1.451 |
H9 |
0.909 |
-1.391 |
-1.451 |
Atom - Atom Distances (Å)
|
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
Se1 | | 1.9329 | 1.9329 | 2.4962 | 2.4962 | 2.5439 | 2.5439 | 2.5439 | 2.5439 |
C2 | 1.9329 | | 2.8726 | 1.1074 | 3.8660 | 1.1084 | 1.1084 | 3.0365 | 3.0365 | C3 | 1.9329 | 2.8726 | | 3.8660 | 1.1074 | 3.0365 | 3.0365 | 1.1084 | 1.1084 | H4 | 2.4962 | 1.1074 | 3.8660 | | 4.7759 | 1.8049 | 1.8049 | 4.0675 | 4.0675 | H5 | 2.4962 | 3.8660 | 1.1074 | 4.7759 | | 4.0675 | 4.0675 | 1.8049 | 1.8049 | H6 | 2.5439 | 1.1084 | 3.0365 | 1.8049 | 4.0675 | | 1.8180 | 3.3235 | 2.7822 | H7 | 2.5439 | 1.1084 | 3.0365 | 1.8049 | 4.0675 | 1.8180 | | 2.7822 | 3.3235 | H8 | 2.5439 | 3.0365 | 1.1084 | 4.0675 | 1.8049 | 3.3235 | 2.7822 | | 1.8180 | H9 | 2.5439 | 3.0365 | 1.1084 | 4.0675 | 1.8049 | 2.7822 | 3.3235 | 1.8180 | |
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