Vibrational Frequencies calculated at CISD/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 |
A1 |
2737 |
2533 |
117.07 |
|
|
|
2 |
A1 |
2719 |
2516 |
31.15 |
|
|
|
3 |
A1 |
2630 |
2434 |
49.31 |
|
|
|
4 |
A1 |
2302 |
2130 |
20.42 |
|
|
|
5 |
A1 |
1615 |
1494 |
14.62 |
|
|
|
6 |
A1 |
1212 |
1121 |
12.21 |
|
|
|
7 |
A1 |
1062 |
983 |
2.03 |
|
|
|
8 |
A1 |
889 |
822 |
0.20 |
|
|
|
9 |
A1 |
828 |
766 |
0.78 |
|
|
|
10 |
A1 |
705 |
653 |
0.12 |
|
|
|
11 |
A1 |
576 |
533 |
0.00 |
|
|
|
12 |
A1 |
235 |
217 |
6.61 |
|
|
|
13 |
A2 |
2332 |
2157 |
0.00 |
|
|
|
14 |
A2 |
1511 |
1398 |
0.00 |
|
|
|
15 |
A2 |
1135 |
1050 |
0.00 |
|
|
|
16 |
A2 |
1070 |
990 |
0.00 |
|
|
|
17 |
A2 |
951 |
880 |
0.00 |
|
|
|
18 |
A2 |
692 |
641 |
0.00 |
|
|
|
19 |
A2 |
420 |
389 |
0.00 |
|
|
|
20 |
B1 |
2726 |
2522 |
34.55 |
|
|
|
21 |
B1 |
2293 |
2122 |
18.57 |
|
|
|
22 |
B1 |
1577 |
1459 |
59.61 |
|
|
|
23 |
B1 |
1159 |
1073 |
9.85 |
|
|
|
24 |
B1 |
1070 |
990 |
57.72 |
|
|
|
25 |
B1 |
953 |
882 |
12.72 |
|
|
|
26 |
B1 |
797 |
737 |
0.25 |
|
|
|
27 |
B1 |
592 |
548 |
27.00 |
|
|
|
28 |
B2 |
2720 |
2517 |
76.57 |
|
|
|
29 |
B2 |
2626 |
2430 |
83.47 |
|
|
|
30 |
B2 |
2324 |
2150 |
150.17 |
|
|
|
31 |
B2 |
1361 |
1259 |
0.81 |
|
|
|
32 |
B2 |
1193 |
1104 |
46.98 |
|
|
|
33 |
B2 |
979 |
906 |
17.97 |
|
|
|
34 |
B2 |
899 |
832 |
48.81 |
|
|
|
35 |
B2 |
472 |
436 |
12.64 |
|
|
|
36 |
B2 |
357 |
331 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24858.3 cm
-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 23001.4 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 CISD/6-311G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
-0.863 |
0.000 |
-0.465 |
B2 |
0.863 |
0.000 |
-0.465 |
B3 |
0.000 |
1.405 |
0.395 |
B4 |
0.000 |
-1.405 |
0.395 |
H5 |
-1.367 |
0.000 |
-1.536 |
H6 |
1.367 |
0.000 |
-1.536 |
H7 |
-1.329 |
0.917 |
0.255 |
H8 |
-1.329 |
-0.917 |
0.255 |
H9 |
1.329 |
-0.917 |
0.255 |
H10 |
1.329 |
0.917 |
0.255 |
H11 |
0.000 |
1.430 |
1.588 |
H12 |
0.000 |
2.429 |
-0.211 |
H13 |
0.000 |
-1.430 |
1.588 |
H14 |
0.000 |
-2.429 |
-0.211 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 | | 1.7268 | 1.8596 | 1.8596 | 1.1838 | 2.4743 | 1.2552 | 1.2552 | 2.4827 | 2.4827 | 2.6467 | 2.5902 | 2.6467 | 2.5902 |
B2 | 1.7268 | | 1.8596 | 1.8596 | 2.4743 | 1.1838 | 2.4827 | 2.4827 | 1.2552 | 1.2552 | 2.6467 | 2.5902 | 2.6467 | 2.5902 | B3 | 1.8596 | 1.8596 | | 2.8097 | 2.7517 | 2.7517 | 1.4222 | 2.6783 | 2.6783 | 1.4222 | 1.1936 | 1.1894 | 3.0755 | 3.8811 | B4 | 1.8596 | 1.8596 | 2.8097 | | 2.7517 | 2.7517 | 2.6783 | 1.4222 | 1.4222 | 2.6783 | 3.0755 | 3.8811 | 1.1936 | 1.1894 | H5 | 1.1838 | 2.4743 | 2.7517 | 2.7517 | | 2.7340 | 2.0130 | 2.0130 | 3.3640 | 3.3640 | 3.6980 | 3.0863 | 3.6980 | 3.0863 | H6 | 2.4743 | 1.1838 | 2.7517 | 2.7517 | 2.7340 | | 3.3640 | 3.3640 | 2.0130 | 2.0130 | 3.6980 | 3.0863 | 3.6980 | 3.0863 | H7 | 1.2552 | 2.4827 | 1.4222 | 2.6783 | 2.0130 | 3.3640 | | 1.8331 | 3.2280 | 2.6570 | 1.9504 | 2.0661 | 3.0076 | 3.6295 | H8 | 1.2552 | 2.4827 | 2.6783 | 1.4222 | 2.0130 | 3.3640 | 1.8331 | | 2.6570 | 3.2280 | 3.0076 | 3.6295 | 1.9504 | 2.0661 | H9 | 2.4827 | 1.2552 | 2.6783 | 1.4222 | 3.3640 | 2.0130 | 3.2280 | 2.6570 | | 1.8331 | 3.0076 | 3.6295 | 1.9504 | 2.0661 | H10 | 2.4827 | 1.2552 | 1.4222 | 2.6783 | 3.3640 | 2.0130 | 2.6570 | 3.2280 | 1.8331 | | 1.9504 | 2.0661 | 3.0076 | 3.6295 | H11 | 2.6467 | 2.6467 | 1.1936 | 3.0755 | 3.6980 | 3.6980 | 1.9504 | 3.0076 | 3.0076 | 1.9504 | | 2.0574 | 2.8595 | 4.2571 | H12 | 2.5902 | 2.5902 | 1.1894 | 3.8811 | 3.0863 | 3.0863 | 2.0661 | 3.6295 | 3.6295 | 2.0661 | 2.0574 | | 4.2571 | 4.8575 | H13 | 2.6467 | 2.6467 | 3.0755 | 1.1936 | 3.6980 | 3.6980 | 3.0076 | 1.9504 | 1.9504 | 3.0076 | 2.8595 | 4.2571 | | 2.0574 | H14 | 2.5902 | 2.5902 | 3.8811 | 1.1894 | 3.0863 | 3.0863 | 3.6295 | 2.0661 | 2.0661 | 3.6295 | 4.2571 | 4.8575 | 2.0574 | |
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