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 | -103.848398 |
Energy at 298.15K | -103.859119 |
HF Energy | -103.784578 |
Nuclear repulsion energy | 103.699483 |
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 | 3198 | 3198 | 0.32 | |||
2 | A1 | 3153 | 3153 | 0.05 | |||
3 | A1 | 3043 | 3043 | 1.32 | |||
4 | A1 | 2461 | 2461 | 13.88 | |||
5 | A1 | 1668 | 1668 | 20.95 | |||
6 | A1 | 1341 | 1341 | 16.81 | |||
7 | A1 | 1186 | 1186 | 6.12 | |||
8 | A1 | 958 | 958 | 2.42 | |||
9 | A1 | 883 | 883 | 0.93 | |||
10 | A1 | 774 | 774 | 0.00 | |||
11 | A1 | 571 | 571 | 0.00 | |||
12 | A1 | 240 | 240 | 8.31 | |||
13 | A2 | 2499 | 2499 | 0.00 | |||
14 | A2 | 1516 | 1516 | 0.00 | |||
15 | A2 | 1219 | 1219 | 0.00 | |||
16 | A2 | 1160 | 1160 | 0.00 | |||
17 | A2 | 927 | 927 | 0.00 | |||
18 | A2 | 694 | 694 | 0.00 | |||
19 | A2 | 436 | 436 | 0.00 | |||
20 | B1 | 3152 | 3152 | 0.01 | |||
21 | B1 | 2461 | 2461 | 127.00 | |||
22 | B1 | 1610 | 1610 | 24.61 | |||
23 | B1 | 1266 | 1266 | 11.76 | |||
24 | B1 | 1143 | 1143 | 98.00 | |||
25 | B1 | 1030 | 1030 | 39.16 | |||
26 | B1 | 841 | 841 | 0.73 | |||
27 | B1 | 604 | 604 | 32.30 | |||
28 | B2 | 3199 | 3199 | 1.08 | |||
29 | B2 | 3044 | 3044 | 5.86 | |||
30 | B2 | 2501 | 2501 | 81.61 | |||
31 | B2 | 1439 | 1439 | 0.81 | |||
32 | B2 | 1326 | 1326 | 61.47 | |||
33 | B2 | 1043 | 1043 | 10.27 | |||
34 | B2 | 940 | 940 | 107.09 | |||
35 | B2 | 471 | 471 | 11.67 | |||
36 | B2 | 284 | 284 | 0.00 |
A | B | C |
---|---|---|
0.36553 | 0.20223 | 0.18310 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.864 | 0.000 | -0.475 |
B2 | 0.864 | 0.000 | -0.475 |
B3 | 0.000 | 1.432 | 0.412 |
B4 | 0.000 | -1.432 | 0.412 |
H5 | -1.335 | 0.000 | -1.534 |
H6 | 1.335 | 0.000 | -1.534 |
H7 | -1.353 | 0.923 | 0.221 |
H8 | -1.353 | -0.923 | 0.221 |
H9 | 1.353 | -0.923 | 0.221 |
H10 | 1.353 | 0.923 | 0.221 |
H11 | 0.000 | 1.417 | 1.579 |
H12 | 0.000 | 2.440 | -0.173 |
H13 | 0.000 | -1.417 | 1.579 |
H14 | 0.000 | -2.440 | -0.173 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7279 | 1.8929 | 1.8929 | 1.1594 | 2.4411 | 1.2557 | 1.2557 | 2.5007 | 2.5007 | 2.6407 | 2.6057 | 2.6407 | 2.6057 | B2 | 1.7279 | 1.8929 | 1.8929 | 2.4411 | 1.1594 | 2.5007 | 2.5007 | 1.2557 | 1.2557 | 2.6407 | 2.6057 | 2.6407 | 2.6057 | B3 | 1.8929 | 1.8929 | 2.8646 | 2.7603 | 2.7603 | 1.4583 | 2.7234 | 2.7234 | 1.4583 | 1.1679 | 1.1647 | 3.0796 | 3.9159 | B4 | 1.8929 | 1.8929 | 2.8646 | 2.7603 | 2.7603 | 2.7234 | 1.4583 | 1.4583 | 2.7234 | 3.0796 | 3.9159 | 1.1679 | 1.1647 | H5 | 1.1594 | 2.4411 | 2.7603 | 2.7603 | 2.6707 | 1.9835 | 1.9835 | 3.3411 | 3.3411 | 3.6720 | 3.0964 | 3.6720 | 3.0964 | H6 | 2.4411 | 1.1594 | 2.7603 | 2.7603 | 2.6707 | 3.3411 | 3.3411 | 1.9835 | 1.9835 | 3.6720 | 3.0964 | 3.6720 | 3.0964 | H7 | 1.2557 | 2.5007 | 1.4583 | 2.7234 | 1.9835 | 3.3411 | 1.8468 | 3.2767 | 2.7066 | 1.9797 | 2.0703 | 3.0256 | 3.6466 | H8 | 1.2557 | 2.5007 | 2.7234 | 1.4583 | 1.9835 | 3.3411 | 1.8468 | 2.7066 | 3.2767 | 3.0256 | 3.6466 | 1.9797 | 2.0703 | H9 | 2.5007 | 1.2557 | 2.7234 | 1.4583 | 3.3411 | 1.9835 | 3.2767 | 2.7066 | 1.8468 | 3.0256 | 3.6466 | 1.9797 | 2.0703 | H10 | 2.5007 | 1.2557 | 1.4583 | 2.7234 | 3.3411 | 1.9835 | 2.7066 | 3.2767 | 1.8468 | 1.9797 | 2.0703 | 3.0256 | 3.6466 | H11 | 2.6407 | 2.6407 | 1.1679 | 3.0796 | 3.6720 | 3.6720 | 1.9797 | 3.0256 | 3.0256 | 1.9797 | 2.0287 | 2.8346 | 4.2364 | H12 | 2.6057 | 2.6057 | 1.1647 | 3.9159 | 3.0964 | 3.0964 | 2.0703 | 3.6466 | 3.6466 | 2.0703 | 2.0287 | 4.2364 | 4.8795 | H13 | 2.6407 | 2.6407 | 3.0796 | 1.1679 | 3.6720 | 3.6720 | 3.0256 | 1.9797 | 1.9797 | 3.0256 | 2.8346 | 4.2364 | 2.0287 | H14 | 2.6057 | 2.6057 | 3.9159 | 1.1647 | 3.0964 | 3.0964 | 3.6466 | 2.0703 | 2.0703 | 3.6466 | 4.2364 | 4.8795 | 2.0287 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.844 | B1 | B2 | B4 | 62.844 | |
B1 | B2 | H6 | 113.991 | B1 | B2 | H9 | 112.938 | |
B1 | B2 | H10 | 112.938 | B1 | B3 | B2 | 54.311 | |
B1 | B3 | H7 | 41.529 | B1 | B3 | H10 | 95.653 | |
B1 | B3 | H11 | 117.282 | B1 | B3 | H12 | 114.811 | |
B1 | B4 | B2 | 54.311 | B1 | B4 | H8 | 41.529 | |
B1 | B4 | H9 | 95.653 | B1 | B4 | H13 | 117.282 | |
B1 | B4 | H14 | 114.811 | B1 | H7 | B3 | 88.120 | |
B1 | H8 | B4 | 88.120 | B2 | B1 | B3 | 62.844 | |
B2 | B1 | B4 | 62.844 | B2 | B1 | H5 | 113.991 | |
B2 | B1 | H7 | 112.938 | B2 | B1 | H8 | 112.938 | |
B2 | B3 | H7 | 95.653 | B2 | B3 | H10 | 41.529 | |
B2 | B3 | H11 | 117.282 | B2 | B3 | H12 | 114.811 | |
B2 | B4 | H8 | 95.653 | B2 | B4 | H9 | 41.529 | |
B2 | B4 | H13 | 117.282 | B2 | B4 | H14 | 114.811 | |
B2 | H9 | B4 | 88.120 | B2 | H10 | B3 | 88.120 | |
B3 | B1 | B4 | 98.342 | B3 | B1 | H5 | 127.826 | |
B3 | B1 | H7 | 50.351 | B3 | B1 | H8 | 118.347 | |
B3 | B2 | B4 | 98.342 | B3 | B2 | H6 | 127.826 | |
B3 | B2 | H9 | 118.347 | B3 | B2 | H10 | 50.351 | |
B4 | B1 | H5 | 127.826 | B4 | B1 | H7 | 118.347 | |
B4 | B1 | H8 | 50.351 | B4 | B2 | H6 | 127.826 | |
B4 | B2 | H9 | 50.351 | B4 | B2 | H10 | 118.347 | |
H5 | B1 | H7 | 110.365 | H5 | B1 | H8 | 110.365 | |
H6 | B2 | H9 | 110.365 | H6 | B2 | H10 | 110.365 | |
H7 | B1 | H8 | 94.682 | H7 | B3 | H10 | 136.259 | |
H7 | B3 | H11 | 97.229 | H7 | B3 | H12 | 103.678 | |
H8 | B4 | H9 | 136.259 | H8 | B4 | H13 | 97.229 | |
H8 | B4 | H14 | 103.678 | H9 | B2 | H10 | 94.682 | |
H9 | B4 | H13 | 97.229 | H9 | B4 | H14 | 103.678 | |
H10 | B3 | H11 | 97.229 | H10 | B3 | H12 | 103.678 | |
H11 | B3 | H12 | 120.853 | H13 | B4 | H14 | 120.853 |