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 | -104.726125 |
Energy at 298.15K | -104.737189 |
HF Energy | -104.388570 |
Nuclear repulsion energy | 103.168606 |
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 | 2706 | 2596 | 91.41 | |||
2 | A1 | 2688 | 2580 | 28.67 | |||
3 | A1 | 2590 | 2485 | 45.24 | |||
4 | A1 | 2263 | 2171 | 24.41 | |||
5 | A1 | 1524 | 1463 | 11.01 | |||
6 | A1 | 1198 | 1150 | 10.73 | |||
7 | A1 | 1083 | 1039 | 1.13 | |||
8 | A1 | 866 | 831 | 1.45 | |||
9 | A1 | 810 | 777 | 0.18 | |||
10 | A1 | 737 | 707 | 0.81 | |||
11 | A1 | 573 | 550 | 0.03 | |||
12 | A1 | 240 | 230 | 6.01 | |||
13 | A2 | 2287 | 2195 | 0.00 | |||
14 | A2 | 1422 | 1365 | 0.00 | |||
15 | A2 | 1131 | 1086 | 0.00 | |||
16 | A2 | 1039 | 997 | 0.00 | |||
17 | A2 | 906 | 869 | 0.00 | |||
18 | A2 | 658 | 632 | 0.00 | |||
19 | A2 | 450 | 431 | 0.00 | |||
20 | B1 | 2697 | 2588 | 27.13 | |||
21 | B1 | 2256 | 2165 | 16.52 | |||
22 | B1 | 1479 | 1419 | 49.73 | |||
23 | B1 | 1158 | 1111 | 3.99 | |||
24 | B1 | 1024 | 983 | 57.72 | |||
25 | B1 | 943 | 905 | 27.94 | |||
26 | B1 | 798 | 765 | 0.23 | |||
27 | B1 | 569 | 546 | 36.47 | |||
28 | B2 | 2690 | 2581 | 66.33 | |||
29 | B2 | 2587 | 2482 | 65.86 | |||
30 | B2 | 2278 | 2185 | 154.42 | |||
31 | B2 | 1293 | 1241 | 7.54 | |||
32 | B2 | 1176 | 1128 | 34.24 | |||
33 | B2 | 958 | 919 | 11.77 | |||
34 | B2 | 866 | 831 | 61.28 | |||
35 | B2 | 471 | 452 | 12.02 | |||
36 | B2 | 328 | 314 | 0.08 |
A | B | C |
---|---|---|
0.36375 | 0.20181 | 0.18172 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.873 | 0.000 | -0.463 |
B2 | 0.873 | 0.000 | -0.463 |
B3 | 0.000 | 1.430 | 0.398 |
B4 | 0.000 | -1.430 | 0.398 |
H5 | -1.361 | 0.000 | -1.551 |
H6 | 1.361 | 0.000 | -1.551 |
H7 | -1.345 | 0.927 | 0.248 |
H8 | -1.345 | -0.927 | 0.248 |
H9 | 1.345 | -0.927 | 0.248 |
H10 | 1.345 | 0.927 | 0.248 |
H11 | 0.000 | 1.463 | 1.601 |
H12 | 0.000 | 2.457 | -0.219 |
H13 | 0.000 | -1.463 | 1.601 |
H14 | 0.000 | -2.457 | -0.219 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7451 | 1.8835 | 1.8835 | 1.1924 | 2.4843 | 1.2607 | 1.2607 | 2.5068 | 2.5068 | 2.6759 | 2.6185 | 2.6759 | 2.6185 | B2 | 1.7451 | 1.8835 | 1.8835 | 2.4843 | 1.1924 | 2.5068 | 2.5068 | 1.2607 | 1.2607 | 2.6759 | 2.6185 | 2.6759 | 2.6185 | B3 | 1.8835 | 1.8835 | 2.8602 | 2.7740 | 2.7740 | 1.4437 | 2.7183 | 2.7183 | 1.4437 | 1.2033 | 1.1979 | 3.1331 | 3.9355 | B4 | 1.8835 | 1.8835 | 2.8602 | 2.7740 | 2.7740 | 2.7183 | 1.4437 | 1.4437 | 2.7183 | 3.1331 | 3.9355 | 1.2033 | 1.1979 | H5 | 1.1924 | 2.4843 | 2.7740 | 2.7740 | 2.7219 | 2.0242 | 2.0242 | 3.3793 | 3.3793 | 3.7316 | 3.1082 | 3.7316 | 3.1082 | H6 | 2.4843 | 1.1924 | 2.7740 | 2.7740 | 2.7219 | 3.3793 | 3.3793 | 2.0242 | 2.0242 | 3.7316 | 3.1082 | 3.7316 | 3.1082 | H7 | 1.2607 | 2.5068 | 1.4437 | 2.7183 | 2.0242 | 3.3793 | 1.8547 | 3.2675 | 2.6900 | 1.9811 | 2.0897 | 3.0580 | 3.6715 | H8 | 1.2607 | 2.5068 | 2.7183 | 1.4437 | 2.0242 | 3.3793 | 1.8547 | 2.6900 | 3.2675 | 3.0580 | 3.6715 | 1.9811 | 2.0897 | H9 | 2.5068 | 1.2607 | 2.7183 | 1.4437 | 3.3793 | 2.0242 | 3.2675 | 2.6900 | 1.8547 | 3.0580 | 3.6715 | 1.9811 | 2.0897 | H10 | 2.5068 | 1.2607 | 1.4437 | 2.7183 | 3.3793 | 2.0242 | 2.6900 | 3.2675 | 1.8547 | 1.9811 | 2.0897 | 3.0580 | 3.6715 | H11 | 2.6759 | 2.6759 | 1.2033 | 3.1331 | 3.7316 | 3.7316 | 1.9811 | 3.0580 | 3.0580 | 1.9811 | 2.0736 | 2.9259 | 4.3216 | H12 | 2.6185 | 2.6185 | 1.1979 | 3.9355 | 3.1082 | 3.1082 | 2.0897 | 3.6715 | 3.6715 | 2.0897 | 2.0736 | 4.3216 | 4.9135 | H13 | 2.6759 | 2.6759 | 3.1331 | 1.2033 | 3.7316 | 3.7316 | 3.0580 | 1.9811 | 1.9811 | 3.0580 | 2.9259 | 4.3216 | 2.0736 | H14 | 2.6185 | 2.6185 | 3.9355 | 1.1979 | 3.1082 | 3.1082 | 3.6715 | 2.0897 | 2.0897 | 3.6715 | 4.3216 | 4.9135 | 2.0736 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.403 | B1 | B2 | B4 | 62.403 | |
B1 | B2 | H6 | 114.179 | B1 | B2 | H9 | 112.010 | |
B1 | B2 | H10 | 112.010 | B1 | B3 | B2 | 55.195 | |
B1 | B3 | H7 | 41.984 | B1 | B3 | H10 | 96.885 | |
B1 | B3 | H11 | 118.533 | B1 | B3 | H12 | 114.533 | |
B1 | B4 | B2 | 55.195 | B1 | B4 | H8 | 41.984 | |
B1 | B4 | H9 | 96.885 | B1 | B4 | H13 | 118.533 | |
B1 | B4 | H14 | 114.533 | B1 | H7 | B3 | 88.019 | |
B1 | H8 | B4 | 88.019 | B2 | B1 | B3 | 62.403 | |
B2 | B1 | B4 | 62.403 | B2 | B1 | H5 | 114.179 | |
B2 | B1 | H7 | 112.010 | B2 | B1 | H8 | 112.010 | |
B2 | B3 | H7 | 96.885 | B2 | B3 | H10 | 41.984 | |
B2 | B3 | H11 | 118.533 | B2 | B3 | H12 | 114.533 | |
B2 | B4 | H8 | 96.885 | B2 | B4 | H9 | 41.984 | |
B2 | B4 | H13 | 118.533 | B2 | B4 | H14 | 114.533 | |
B2 | H9 | B4 | 88.019 | B2 | H10 | B3 | 88.019 | |
B3 | B1 | B4 | 98.797 | B3 | B1 | H5 | 127.353 | |
B3 | B1 | H7 | 49.997 | B3 | B1 | H8 | 118.307 | |
B3 | B2 | B4 | 98.797 | B3 | B2 | H6 | 127.353 | |
B3 | B2 | H9 | 118.307 | B3 | B2 | H10 | 49.997 | |
B4 | B1 | H5 | 127.353 | B4 | B1 | H7 | 118.307 | |
B4 | B1 | H8 | 49.997 | B4 | B2 | H6 | 127.353 | |
B4 | B2 | H9 | 49.997 | B4 | B2 | H10 | 118.307 | |
H5 | B1 | H7 | 111.180 | H5 | B1 | H8 | 111.180 | |
H6 | B2 | H9 | 111.180 | H6 | B2 | H10 | 111.180 | |
H7 | B1 | H8 | 94.716 | H7 | B3 | H10 | 137.395 | |
H7 | B3 | H11 | 96.491 | H7 | B3 | H12 | 104.187 | |
H8 | B4 | H9 | 137.395 | H8 | B4 | H13 | 96.491 | |
H8 | B4 | H14 | 104.187 | H9 | B2 | H10 | 94.716 | |
H9 | B4 | H13 | 96.491 | H9 | B4 | H14 | 104.187 | |
H10 | B3 | H11 | 96.491 | H10 | B3 | H12 | 104.187 | |
H11 | B3 | H12 | 119.446 | H13 | B4 | H14 | 119.446 |