Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2555.902690 |
Energy at 298.15K | -2555.905114 |
HF Energy | -2555.538944 |
Nuclear repulsion energy | 311.036608 |
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 | 3266 | 3266 | 2.22 | |||
2 | A1 | 3221 | 3221 | 6.40 | |||
3 | A1 | 1463 | 1463 | 16.98 | |||
4 | A1 | 1379 | 1379 | 2.66 | |||
5 | A1 | 1106 | 1106 | 3.25 | |||
6 | A1 | 1042 | 1042 | 2.59 | |||
7 | A1 | 774 | 774 | 21.11 | |||
8 | A1 | 463 | 463 | 0.09 | |||
9 | A2 | 900 | 900 | 0.00 | |||
10 | A2 | 681 | 681 | 0.00 | |||
11 | A2 | 543 | 543 | 0.00 | |||
12 | B1 | 875 | 875 | 0.03 | |||
13 | B1 | 709 | 709 | 131.99 | |||
14 | B1 | 400 | 400 | 2.58 | |||
15 | B2 | 3263 | 3263 | 0.75 | |||
16 | B2 | 3207 | 3207 | 4.27 | |||
17 | B2 | 1557 | 1557 | 0.09 | |||
18 | B2 | 1273 | 1273 | 21.37 | |||
19 | B2 | 1108 | 1108 | 1.26 | |||
20 | B2 | 842 | 842 | 0.98 | |||
21 | B2 | 632 | 632 | 0.74 |
A | B | C |
---|---|---|
0.25305 | 0.11203 | 0.07765 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.913 |
C2 | 0.000 | 1.289 | -0.441 |
C3 | 0.000 | -1.289 | -0.441 |
C4 | 0.000 | 0.715 | -1.679 |
C5 | 0.000 | -0.715 | -1.679 |
H6 | 0.000 | 2.341 | -0.200 |
H7 | 0.000 | -2.341 | -0.200 |
H8 | 0.000 | 1.302 | -2.589 |
H9 | 0.000 | -1.302 | -2.589 |
Se1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.8695 | 1.8695 | 2.6887 | 2.6887 | 2.5918 | 2.5918 | 3.7360 | 3.7360 | C2 | 1.8695 | 2.5786 | 1.3650 | 2.3558 | 1.0789 | 3.6382 | 2.1482 | 3.3656 | C3 | 1.8695 | 2.5786 | 2.3558 | 1.3650 | 3.6382 | 1.0789 | 3.3656 | 2.1482 | C4 | 2.6887 | 1.3650 | 2.3558 | 1.4296 | 2.1984 | 3.3950 | 1.0827 | 2.2122 | C5 | 2.6887 | 2.3558 | 1.3650 | 1.4296 | 3.3950 | 2.1984 | 2.2122 | 1.0827 | H6 | 2.5918 | 1.0789 | 3.6382 | 2.1984 | 3.3950 | 4.6818 | 2.6057 | 4.3563 | H7 | 2.5918 | 3.6382 | 1.0789 | 3.3950 | 2.1984 | 4.6818 | 4.3563 | 2.6057 | H8 | 3.7360 | 2.1482 | 3.3656 | 1.0827 | 2.2122 | 2.6057 | 4.3563 | 2.6031 | H9 | 3.7360 | 3.3656 | 2.1482 | 2.2122 | 1.0827 | 4.3563 | 2.6057 | 2.6031 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | C4 | 111.508 | Se1 | C2 | H6 | 120.685 | |
Se1 | C3 | C5 | 111.508 | Se1 | C3 | H7 | 120.685 | |
C2 | Se1 | C3 | 87.207 | C2 | C4 | C5 | 114.889 | |
C2 | C4 | H8 | 122.297 | C3 | C5 | C4 | 114.889 | |
C3 | C5 | H9 | 122.297 | C4 | C2 | H6 | 127.807 | |
C4 | C5 | H9 | 122.814 | C5 | C3 | H7 | 127.807 | |
C5 | C4 | H8 | 122.814 |