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 | -2800.734847 |
Energy at 298.15K | -2800.743026 |
Nuclear repulsion energy | 432.663306 |
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 | 3346 | 3098 | 2.77 | |||
2 | A1 | 3333 | 3085 | 15.42 | |||
3 | A1 | 3310 | 3064 | 0.01 | |||
4 | A1 | 1746 | 1616 | 20.92 | |||
5 | A1 | 1604 | 1485 | 40.84 | |||
6 | A1 | 1271 | 1177 | 0.00 | |||
7 | A1 | 1157 | 1071 | 16.56 | |||
8 | A1 | 1099 | 1017 | 13.38 | |||
9 | A1 | 1056 | 977 | 16.37 | |||
10 | A1 | 711 | 659 | 19.03 | |||
11 | A1 | 335 | 310 | 1.60 | |||
12 | A2 | 1018 | 943 | 0.00 | |||
13 | A2 | 904 | 837 | 0.00 | |||
14 | A2 | 433 | 401 | 0.00 | |||
15 | B1 | 1012 | 937 | 0.00 | |||
16 | B1 | 968 | 896 | 2.38 | |||
17 | B1 | 794 | 735 | 75.49 | |||
18 | B1 | 684 | 633 | 4.76 | |||
19 | B1 | 492 | 456 | 6.18 | |||
20 | B1 | 183 | 169 | 0.29 | |||
21 | B2 | 3344 | 3096 | 7.09 | |||
22 | B2 | 3320 | 3073 | 9.92 | |||
23 | B2 | 1745 | 1615 | 2.07 | |||
24 | B2 | 1565 | 1449 | 11.02 | |||
25 | B2 | 1417 | 1312 | 1.07 | |||
26 | B2 | 1334 | 1235 | 0.34 | |||
27 | B2 | 1233 | 1142 | 0.02 | |||
28 | B2 | 1161 | 1075 | 2.94 | |||
29 | B2 | 655 | 606 | 0.21 | |||
30 | B2 | 266 | 247 | 0.00 |
A | B | C |
---|---|---|
0.19159 | 0.03327 | 0.02834 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Br1 | 0.000 | 0.000 | 1.798 |
C2 | 0.000 | 0.000 | -0.101 |
C3 | 0.000 | 1.208 | -0.779 |
C4 | 0.000 | -1.208 | -0.779 |
C5 | 0.000 | 1.200 | -2.166 |
C6 | 0.000 | -1.200 | -2.166 |
C7 | 0.000 | 0.000 | -2.861 |
H8 | 0.000 | 2.136 | -0.231 |
H9 | 0.000 | -2.136 | -0.231 |
H10 | 0.000 | 2.138 | -2.701 |
H11 | 0.000 | -2.138 | -2.701 |
H12 | 0.000 | 0.000 | -3.941 |
Br1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Br1 | 1.8991 | 2.8455 | 2.8455 | 4.1412 | 4.1412 | 4.6589 | 2.9461 | 2.9461 | 4.9810 | 4.9810 | 5.7385 | C2 | 1.8991 | 1.3847 | 1.3847 | 2.3880 | 2.3880 | 2.7598 | 2.1403 | 2.1403 | 3.3660 | 3.3660 | 3.8394 | C3 | 2.8455 | 1.3847 | 2.4153 | 1.3870 | 2.7788 | 2.4072 | 1.0782 | 3.3886 | 2.1356 | 3.8586 | 3.3848 | C4 | 2.8455 | 1.3847 | 2.4153 | 2.7788 | 1.3870 | 2.4072 | 3.3886 | 1.0782 | 3.8586 | 2.1356 | 3.3848 | C5 | 4.1412 | 2.3880 | 1.3870 | 2.7788 | 2.4003 | 1.3871 | 2.1495 | 3.8570 | 1.0798 | 3.3808 | 2.1426 | C6 | 4.1412 | 2.3880 | 2.7788 | 1.3870 | 2.4003 | 1.3871 | 3.8570 | 2.1495 | 3.3808 | 1.0798 | 2.1426 | C7 | 4.6589 | 2.7598 | 2.4072 | 2.4072 | 1.3871 | 1.3871 | 3.3885 | 3.3885 | 2.1440 | 2.1440 | 1.0796 | H8 | 2.9461 | 2.1403 | 1.0782 | 3.3886 | 2.1495 | 3.8570 | 3.3885 | 4.2727 | 2.4702 | 4.9368 | 4.2810 | H9 | 2.9461 | 2.1403 | 3.3886 | 1.0782 | 3.8570 | 2.1495 | 3.3885 | 4.2727 | 4.9368 | 2.4702 | 4.2810 | H10 | 4.9810 | 3.3660 | 2.1356 | 3.8586 | 1.0798 | 3.3808 | 2.1440 | 2.4702 | 4.9368 | 4.2760 | 2.4714 | H11 | 4.9810 | 3.3660 | 3.8586 | 2.1356 | 3.3808 | 1.0798 | 2.1440 | 4.9368 | 2.4702 | 4.2760 | 2.4714 | H12 | 5.7385 | 3.8394 | 3.3848 | 3.3848 | 2.1426 | 2.1426 | 1.0796 | 4.2810 | 4.2810 | 2.4714 | 2.4714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br1 | C2 | C3 | 119.290 | Br1 | C2 | C4 | 119.290 | |
C2 | C3 | C5 | 118.981 | C2 | C3 | H8 | 120.171 | |
C2 | C4 | C6 | 118.981 | C2 | C4 | H9 | 120.171 | |
C3 | C2 | C4 | 121.419 | C3 | C5 | C7 | 120.397 | |
C3 | C5 | H10 | 119.407 | C4 | C6 | C7 | 120.397 | |
C4 | C6 | H11 | 119.407 | C5 | C3 | H8 | 120.849 | |
C5 | C7 | C6 | 119.827 | C5 | C7 | H12 | 120.087 | |
C6 | C4 | H9 | 120.849 | C6 | C7 | H12 | 120.087 | |
C7 | C5 | H10 | 120.197 | C7 | C6 | H11 | 120.197 |