Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2552.088354 |
Energy at 298.15K | -2552.090717 |
HF Energy | -2551.345180 |
Nuclear repulsion energy | 310.709713 |
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 | 3259 | 3134 | ||||
2 | A1 | 3215 | 3091 | ||||
3 | A1 | 1478 | 1421 | ||||
4 | A1 | 1391 | 1338 | ||||
5 | A1 | 1121 | 1077 | ||||
6 | A1 | 1049 | 1008 | ||||
7 | A1 | 769 | 740 | ||||
8 | A1 | 456 | 438 | ||||
9 | A2 | 872 | 839 | ||||
10 | A2 | 685 | 659 | ||||
11 | A2 | 537 | 516 | ||||
12 | B1 | 865 | 832 | ||||
13 | B1 | 720 | 692 | ||||
14 | B1 | 396 | 380 | ||||
15 | B2 | 3257 | 3132 | ||||
16 | B2 | 3201 | 3078 | ||||
17 | B2 | 1565 | 1505 | ||||
18 | B2 | 1283 | 1234 | ||||
19 | B2 | 1116 | 1073 | ||||
20 | B2 | 836 | 804 | ||||
21 | B2 | 627 | 603 |
A | B | C |
---|---|---|
0.25192 | 0.11197 | 0.07752 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.912 |
C2 | 0.000 | 1.291 | -0.436 |
C3 | 0.000 | -1.291 | -0.436 |
C4 | 0.000 | 0.716 | -1.682 |
C5 | 0.000 | -0.716 | -1.682 |
H6 | 0.000 | 2.351 | -0.199 |
H7 | 0.000 | -2.351 | -0.199 |
H8 | 0.000 | 1.306 | -2.597 |
H9 | 0.000 | -1.306 | -2.597 |
Se1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.8667 | 1.8667 | 2.6909 | 2.6909 | 2.6004 | 2.6004 | 3.7446 | 3.7446 | C2 | 1.8667 | 2.5827 | 1.3722 | 2.3628 | 1.0856 | 3.6500 | 2.1615 | 3.3793 | C3 | 1.8667 | 2.5827 | 2.3628 | 1.3722 | 3.6500 | 1.0856 | 3.3793 | 2.1615 | C4 | 2.6909 | 1.3722 | 2.3628 | 1.4325 | 2.2067 | 3.4066 | 1.0892 | 2.2201 | C5 | 2.6909 | 2.3628 | 1.3722 | 1.4325 | 3.4066 | 2.2067 | 2.2201 | 1.0892 | H6 | 2.6004 | 1.0856 | 3.6500 | 2.2067 | 3.4066 | 4.7019 | 2.6156 | 4.3733 | H7 | 2.6004 | 3.6500 | 1.0856 | 3.4066 | 2.2067 | 4.7019 | 4.3733 | 2.6156 | H8 | 3.7446 | 2.1615 | 3.3793 | 1.0892 | 2.2201 | 2.6156 | 4.3733 | 2.6125 | H9 | 3.7446 | 3.3793 | 2.1615 | 2.2201 | 1.0892 | 4.3733 | 2.6156 | 2.6125 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | C4 | 111.450 | Se1 | C2 | H6 | 121.188 | |
Se1 | C3 | C5 | 111.450 | Se1 | C3 | H7 | 121.188 | |
C2 | Se1 | C3 | 87.544 | C2 | C4 | C5 | 114.778 | |
C2 | C4 | H8 | 122.424 | C3 | C5 | C4 | 114.778 | |
C3 | C5 | H9 | 122.424 | C4 | C2 | H6 | 127.363 | |
C4 | C5 | H9 | 122.798 | C5 | C3 | H7 | 127.363 | |
C5 | C4 | H8 | 122.798 |