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 | -105.033223 |
Energy at 298.15K | -105.044294 |
HF Energy | -104.484591 |
Nuclear repulsion energy | 103.969560 |
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 | 2710 | 2628 | ||||
2 | A1 | 2687 | 2606 | ||||
3 | A1 | 2595 | 2516 | ||||
4 | A1 | 2253 | 2185 | ||||
5 | A1 | 1575 | 1527 | ||||
6 | A1 | 1189 | 1153 | ||||
7 | A1 | 1028 | 997 | ||||
8 | A1 | 863 | 837 | ||||
9 | A1 | 807 | 783 | ||||
10 | A1 | 690 | 669 | ||||
11 | A1 | 571 | 554 | ||||
12 | A1 | 232 | 225 | ||||
13 | A2 | 2286 | 2216 | ||||
14 | A2 | 1482 | 1437 | ||||
15 | A2 | 1106 | 1072 | ||||
16 | A2 | 1040 | 1008 | ||||
17 | A2 | 920 | 892 | ||||
18 | A2 | 683 | 662 | ||||
19 | A2 | 411 | 399 | ||||
20 | B1 | 2701 | 2619 | ||||
21 | B1 | 2250 | 2182 | ||||
22 | B1 | 1532 | 1486 | ||||
23 | B1 | 1124 | 1090 | ||||
24 | B1 | 1027 | 996 | ||||
25 | B1 | 927 | 899 | ||||
26 | B1 | 763 | 739 | ||||
27 | B1 | 580 | 562 | ||||
28 | B2 | 2688 | 2607 | ||||
29 | B2 | 2592 | 2514 | ||||
30 | B2 | 2274 | 2205 | ||||
31 | B2 | 1343 | 1302 | ||||
32 | B2 | 1170 | 1135 | ||||
33 | B2 | 951 | 923 | ||||
34 | B2 | 885 | 858 | ||||
35 | B2 | 476 | 462 | ||||
36 | B2 | 357 | 346 |
A | B | C |
---|---|---|
0.36443 | 0.20637 | 0.18643 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.868 | 0.000 | -0.473 |
B2 | 0.868 | 0.000 | -0.473 |
B3 | 0.000 | 1.406 | 0.401 |
B4 | 0.000 | -1.406 | 0.401 |
H5 | -1.366 | 0.000 | -1.549 |
H6 | 1.366 | 0.000 | -1.549 |
H7 | -1.330 | 0.920 | 0.253 |
H8 | -1.330 | -0.920 | 0.253 |
H9 | 1.330 | -0.920 | 0.253 |
H10 | 1.330 | 0.920 | 0.253 |
H11 | 0.000 | 1.407 | 1.598 |
H12 | 0.000 | 2.439 | -0.195 |
H13 | 0.000 | -1.407 | 1.598 |
H14 | 0.000 | -2.439 | -0.195 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7370 | 1.8694 | 1.8694 | 1.1854 | 2.4801 | 1.2593 | 1.2593 | 2.4910 | 2.4910 | 2.6498 | 2.6038 | 2.6498 | 2.6038 | B2 | 1.7370 | 1.8694 | 1.8694 | 2.4801 | 1.1854 | 2.4910 | 2.4910 | 1.2593 | 1.2593 | 2.6498 | 2.6038 | 2.6498 | 2.6038 | B3 | 1.8694 | 1.8694 | 2.8122 | 2.7648 | 2.7648 | 1.4234 | 2.6834 | 2.6834 | 1.4234 | 1.1970 | 1.1920 | 3.0572 | 3.8908 | B4 | 1.8694 | 1.8694 | 2.8122 | 2.7648 | 2.7648 | 2.6834 | 1.4234 | 1.4234 | 2.6834 | 3.0572 | 3.8908 | 1.1970 | 1.1920 | H5 | 1.1854 | 2.4801 | 2.7648 | 2.7648 | 2.7321 | 2.0234 | 2.0234 | 3.3704 | 3.3704 | 3.7076 | 3.1061 | 3.7076 | 3.1061 | H6 | 2.4801 | 1.1854 | 2.7648 | 2.7648 | 2.7321 | 3.3704 | 3.3704 | 2.0234 | 2.0234 | 3.7076 | 3.1061 | 3.7076 | 3.1061 | H7 | 1.2593 | 2.4910 | 1.4234 | 2.6834 | 2.0234 | 3.3704 | 1.8399 | 3.2338 | 2.6593 | 1.9528 | 2.0677 | 2.9985 | 3.6400 | H8 | 1.2593 | 2.4910 | 2.6834 | 1.4234 | 2.0234 | 3.3704 | 1.8399 | 2.6593 | 3.2338 | 2.9985 | 3.6400 | 1.9528 | 2.0677 | H9 | 2.4910 | 1.2593 | 2.6834 | 1.4234 | 3.3704 | 2.0234 | 3.2338 | 2.6593 | 1.8399 | 2.9985 | 3.6400 | 1.9528 | 2.0677 | H10 | 2.4910 | 1.2593 | 1.4234 | 2.6834 | 3.3704 | 2.0234 | 2.6593 | 3.2338 | 1.8399 | 1.9528 | 2.0677 | 2.9985 | 3.6400 | H11 | 2.6498 | 2.6498 | 1.1970 | 3.0572 | 3.7076 | 3.7076 | 1.9528 | 2.9985 | 2.9985 | 1.9528 | 2.0682 | 2.8139 | 4.2430 | H12 | 2.6038 | 2.6038 | 1.1920 | 3.8908 | 3.1061 | 3.1061 | 2.0677 | 3.6400 | 3.6400 | 2.0677 | 2.0682 | 4.2430 | 4.8777 | H13 | 2.6498 | 2.6498 | 3.0572 | 1.1970 | 3.7076 | 3.7076 | 2.9985 | 1.9528 | 1.9528 | 2.9985 | 2.8139 | 4.2430 | 2.0682 | H14 | 2.6038 | 2.6038 | 3.8908 | 1.1920 | 3.1061 | 3.1061 | 3.6400 | 2.0677 | 2.0677 | 3.6400 | 4.2430 | 4.8777 | 2.0682 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.317 | B1 | B2 | B4 | 62.317 | |
B1 | B2 | H6 | 114.818 | B1 | B2 | H9 | 111.482 | |
B1 | B2 | H10 | 111.482 | B1 | B3 | B2 | 55.367 | |
B1 | B3 | H7 | 42.323 | B1 | B3 | H10 | 97.388 | |
B1 | B3 | H11 | 117.894 | B1 | B3 | H12 | 114.723 | |
B1 | B4 | B2 | 55.367 | B1 | B4 | H8 | 42.323 | |
B1 | B4 | H9 | 97.388 | B1 | B4 | H13 | 117.894 | |
B1 | B4 | H14 | 114.723 | B1 | H7 | B3 | 88.122 | |
B1 | H8 | B4 | 88.122 | B2 | B1 | B3 | 62.317 | |
B2 | B1 | B4 | 62.317 | B2 | B1 | H5 | 114.818 | |
B2 | B1 | H7 | 111.482 | B2 | B1 | H8 | 111.482 | |
B2 | B3 | H7 | 97.388 | B2 | B3 | H10 | 42.323 | |
B2 | B3 | H11 | 117.894 | B2 | B3 | H12 | 114.723 | |
B2 | B4 | H8 | 97.388 | B2 | B4 | H9 | 42.323 | |
B2 | B4 | H13 | 117.894 | B2 | B4 | H14 | 114.723 | |
B2 | H9 | B4 | 88.122 | B2 | H10 | B3 | 88.122 | |
B3 | B1 | B4 | 97.559 | B3 | B1 | H5 | 128.255 | |
B3 | B1 | H7 | 49.556 | B3 | B1 | H8 | 116.759 | |
B3 | B2 | B4 | 97.559 | B3 | B2 | H6 | 128.255 | |
B3 | B2 | H9 | 116.759 | B3 | B2 | H10 | 49.556 | |
B4 | B1 | H5 | 128.255 | B4 | B1 | H7 | 116.759 | |
B4 | B1 | H8 | 49.556 | B4 | B2 | H6 | 128.255 | |
B4 | B2 | H9 | 49.556 | B4 | B2 | H10 | 116.759 | |
H5 | B1 | H7 | 111.683 | H5 | B1 | H8 | 111.683 | |
H6 | B2 | H9 | 111.683 | H6 | B2 | H10 | 111.683 | |
H7 | B1 | H8 | 93.858 | H7 | B3 | H10 | 138.174 | |
H7 | B3 | H11 | 95.970 | H7 | B3 | H12 | 104.126 | |
H8 | B4 | H9 | 138.174 | H8 | B4 | H13 | 95.970 | |
H8 | B4 | H14 | 104.126 | H9 | B2 | H10 | 93.858 | |
H9 | B4 | H13 | 95.970 | H9 | B4 | H14 | 104.126 | |
H10 | B3 | H11 | 95.970 | H10 | B3 | H12 | 104.126 | |
H11 | B3 | H12 | 119.925 | H13 | B4 | H14 | 119.925 |