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 | -2555.775921 |
Energy at 298.15K | |
HF Energy | -2555.533872 |
Nuclear repulsion energy | 310.108943 |
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 | 3269 | 3146 | 1.81 | |||
2 | A1 | 3230 | 3108 | 4.47 | |||
3 | A1 | 1461 | 1406 | 15.49 | |||
4 | A1 | 1368 | 1317 | 3.56 | |||
5 | A1 | 1090 | 1049 | 2.04 | |||
6 | A1 | 1038 | 999 | 3.12 | |||
7 | A1 | 772 | 743 | 19.79 | |||
8 | A1 | 461 | 444 | 0.04 | |||
9 | A2 | 904 | 870 | 0.00 | |||
10 | A2 | 677 | 652 | 0.00 | |||
11 | A2 | 550 | 530 | 0.00 | |||
12 | B1 | 871 | 838 | 0.21 | |||
13 | B1 | 708 | 681 | 130.53 | |||
14 | B1 | 401 | 386 | 2.15 | |||
15 | B2 | 3266 | 3143 | 0.14 | |||
16 | B2 | 3216 | 3095 | 3.20 | |||
17 | B2 | 1543 | 1485 | 0.81 | |||
18 | B2 | 1262 | 1214 | 19.26 | |||
19 | B2 | 1091 | 1050 | 1.04 | |||
20 | B2 | 831 | 800 | 1.03 | |||
21 | B2 | 632 | 608 | 0.85 |
A | B | C |
---|---|---|
0.25152 | 0.11137 | 0.07719 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.915 |
C2 | 0.000 | 1.293 | -0.439 |
C3 | 0.000 | -1.293 | -0.439 |
C4 | 0.000 | 0.717 | -1.686 |
C5 | 0.000 | -0.717 | -1.686 |
H6 | 0.000 | 2.352 | -0.197 |
H7 | 0.000 | -2.352 | -0.197 |
H8 | 0.000 | 1.309 | -2.601 |
H9 | 0.000 | -1.309 | -2.601 |
Se1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.8715 | 1.8715 | 2.6976 | 2.6976 | 2.6015 | 2.6015 | 3.7510 | 3.7510 | C2 | 1.8715 | 2.5850 | 1.3737 | 2.3648 | 1.0865 | 3.6523 | 2.1617 | 3.3824 | C3 | 1.8715 | 2.5850 | 2.3648 | 1.3737 | 3.6523 | 1.0865 | 3.3824 | 2.1617 | C4 | 2.6976 | 1.3737 | 2.3648 | 1.4334 | 2.2112 | 3.4105 | 1.0896 | 2.2226 | C5 | 2.6976 | 2.3648 | 1.3737 | 1.4334 | 3.4105 | 2.2112 | 2.2226 | 1.0896 | H6 | 2.6015 | 1.0865 | 3.6523 | 2.2112 | 3.4105 | 4.7037 | 2.6196 | 4.3791 | H7 | 2.6015 | 3.6523 | 1.0865 | 3.4105 | 2.2112 | 4.7037 | 4.3791 | 2.6196 | H8 | 3.7510 | 2.1617 | 3.3824 | 1.0896 | 2.2226 | 2.6196 | 4.3791 | 2.6181 | H9 | 3.7510 | 3.3824 | 2.1617 | 2.2226 | 1.0896 | 4.3791 | 2.6196 | 2.6181 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | C4 | 111.537 | Se1 | C2 | H6 | 120.839 | |
Se1 | C3 | C5 | 111.537 | Se1 | C3 | H7 | 120.839 | |
C2 | Se1 | C3 | 87.358 | C2 | C4 | C5 | 114.784 | |
C2 | C4 | H8 | 122.283 | C3 | C5 | C4 | 114.784 | |
C3 | C5 | H9 | 122.283 | C4 | C2 | H6 | 127.623 | |
C4 | C5 | H9 | 122.933 | C5 | C3 | H7 | 127.623 | |
C5 | C4 | H8 | 122.933 |