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 | -2552.161003 |
Energy at 298.15K | -2552.163416 |
HF Energy | -2551.387722 |
Nuclear repulsion energy | 311.125972 |
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 | 3303 | 3303 | ||||
2 | A1 | 3260 | 3260 | ||||
3 | A1 | 1482 | 1482 | ||||
4 | A1 | 1403 | 1403 | ||||
5 | A1 | 1127 | 1127 | ||||
6 | A1 | 1048 | 1048 | ||||
7 | A1 | 782 | 782 | ||||
8 | A1 | 464 | 464 | ||||
9 | A2 | 864 | 864 | ||||
10 | A2 | 689 | 689 | ||||
11 | A2 | 515 | 515 | ||||
12 | B1 | 881 | 881 | ||||
13 | B1 | 714 | 714 | ||||
14 | B1 | 422 | 422 | ||||
15 | B2 | 3300 | 3300 | ||||
16 | B2 | 3246 | 3246 | ||||
17 | B2 | 1573 | 1573 | ||||
18 | B2 | 1298 | 1298 | ||||
19 | B2 | 1126 | 1126 | ||||
20 | B2 | 834 | 834 | ||||
21 | B2 | 630 | 630 |
A | B | C |
---|---|---|
0.25337 | 0.11192 | 0.07763 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.912 |
C2 | 0.000 | 1.286 | -0.435 |
C3 | 0.000 | -1.286 | -0.435 |
C4 | 0.000 | 0.719 | -1.684 |
C5 | 0.000 | -0.719 | -1.684 |
H6 | 0.000 | 2.338 | -0.197 |
H7 | 0.000 | -2.338 | -0.197 |
H8 | 0.000 | 1.308 | -2.592 |
H9 | 0.000 | -1.308 | -2.592 |
Se1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.8618 | 1.8618 | 2.6934 | 2.6934 | 2.5877 | 2.5877 | 3.7399 | 3.7399 | C2 | 1.8618 | 2.5714 | 1.3719 | 2.3618 | 1.0789 | 3.6316 | 2.1573 | 3.3733 | C3 | 1.8618 | 2.5714 | 2.3618 | 1.3719 | 3.6316 | 1.0789 | 3.3733 | 2.1573 | C4 | 2.6934 | 1.3719 | 2.3618 | 1.4373 | 2.1985 | 3.3992 | 1.0823 | 2.2204 | C5 | 2.6934 | 2.3618 | 1.3719 | 1.4373 | 3.3992 | 2.1985 | 2.2204 | 1.0823 | H6 | 2.5877 | 1.0789 | 3.6316 | 2.1985 | 3.3992 | 4.6761 | 2.6072 | 4.3619 | H7 | 2.5877 | 3.6316 | 1.0789 | 3.3992 | 2.1985 | 4.6761 | 4.3619 | 2.6072 | H8 | 3.7399 | 2.1573 | 3.3733 | 1.0823 | 2.2204 | 2.6072 | 4.3619 | 2.6152 | H9 | 3.7399 | 3.3733 | 2.1573 | 2.2204 | 1.0823 | 4.3619 | 2.6072 | 2.6152 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | C4 | 111.910 | Se1 | C2 | H6 | 120.948 | |
Se1 | C3 | C5 | 111.910 | Se1 | C3 | H7 | 120.948 | |
C2 | Se1 | C3 | 87.349 | C2 | C4 | C5 | 114.415 | |
C2 | C4 | H8 | 122.619 | C3 | C5 | C4 | 114.415 | |
C3 | C5 | H9 | 122.619 | C4 | C2 | H6 | 127.142 | |
C4 | C5 | H9 | 122.966 | C5 | C3 | H7 | 127.142 | |
C5 | C4 | H8 | 122.966 |