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 | -2554.306436 |
Energy at 298.15K | -2554.308899 |
HF Energy | -2553.590691 |
Nuclear repulsion energy | 309.786209 |
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 | 3280 | 3280 | 3.02 | |||
2 | A1 | 3245 | 3245 | 4.74 | |||
3 | A1 | 1506 | 1506 | 21.20 | |||
4 | A1 | 1396 | 1396 | 0.53 | |||
5 | A1 | 1101 | 1101 | 3.12 | |||
6 | A1 | 1040 | 1040 | 1.09 | |||
7 | A1 | 779 | 779 | 21.00 | |||
8 | A1 | 465 | 465 | 0.10 | |||
9 | A2 | 921 | 921 | 0.00 | |||
10 | A2 | 709 | 709 | 0.00 | |||
11 | A2 | 543 | 543 | 0.00 | |||
12 | B1 | 904 | 904 | 0.28 | |||
13 | B1 | 723 | 723 | 109.28 | |||
14 | B1 | 398 | 398 | 1.85 | |||
15 | B2 | 3277 | 3277 | 1.23 | |||
16 | B2 | 3231 | 3231 | 3.95 | |||
17 | B2 | 1599 | 1599 | 0.30 | |||
18 | B2 | 1278 | 1278 | 17.44 | |||
19 | B2 | 1108 | 1108 | 0.73 | |||
20 | B2 | 835 | 835 | 1.20 | |||
21 | B2 | 648 | 648 | 0.47 |
A | B | C |
---|---|---|
0.25093 | 0.11109 | 0.07700 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.916 |
C2 | 0.000 | 1.290 | -0.439 |
C3 | 0.000 | -1.290 | -0.439 |
C4 | 0.000 | 0.723 | -1.688 |
C5 | 0.000 | -0.723 | -1.688 |
H6 | 0.000 | 2.356 | -0.204 |
H7 | 0.000 | -2.356 | -0.204 |
H8 | 0.000 | 1.317 | -2.606 |
H9 | 0.000 | -1.317 | -2.606 |
Se1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.8707 | 1.8707 | 2.7023 | 2.7023 | 2.6084 | 2.6084 | 3.7602 | 3.7602 | C2 | 1.8707 | 2.5802 | 1.3718 | 2.3693 | 1.0913 | 3.6535 | 2.1674 | 3.3906 | C3 | 1.8707 | 2.5802 | 2.3693 | 1.3718 | 3.6535 | 1.0913 | 3.3906 | 2.1674 | C4 | 2.7023 | 1.3718 | 2.3693 | 1.4463 | 2.2064 | 3.4179 | 1.0937 | 2.2376 | C5 | 2.7023 | 2.3693 | 1.3718 | 1.4463 | 3.4179 | 2.2064 | 2.2376 | 1.0937 | H6 | 2.6084 | 1.0913 | 3.6535 | 2.2064 | 3.4179 | 4.7116 | 2.6170 | 4.3890 | H7 | 2.6084 | 3.6535 | 1.0913 | 3.4179 | 2.2064 | 4.7116 | 4.3890 | 2.6170 | H8 | 3.7602 | 2.1674 | 3.3906 | 1.0937 | 2.2376 | 2.6170 | 4.3890 | 2.6348 | H9 | 3.7602 | 3.3906 | 2.1674 | 2.2376 | 1.0937 | 4.3890 | 2.6170 | 2.6348 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | C4 | 111.984 | Se1 | C2 | H6 | 121.170 | |
Se1 | C3 | C5 | 111.984 | Se1 | C3 | H7 | 121.170 | |
C2 | Se1 | C3 | 87.205 | C2 | C4 | C5 | 114.414 | |
C2 | C4 | H8 | 122.674 | C3 | C5 | C4 | 114.414 | |
C3 | C5 | H9 | 122.674 | C4 | C2 | H6 | 126.846 | |
C4 | C5 | H9 | 122.912 | C5 | C3 | H7 | 126.846 | |
C5 | C4 | H8 | 122.912 |