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 | -104.974093 |
Energy at 298.15K | -104.985342 |
HF Energy | -104.469371 |
Nuclear repulsion energy | 104.782530 |
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 | 2784 | 2610 | 93.63 | |||
2 | A1 | 2765 | 2593 | 34.62 | |||
3 | A1 | 2673 | 2507 | 45.74 | |||
4 | A1 | 2343 | 2197 | 18.30 | |||
5 | A1 | 1639 | 1536 | 10.48 | |||
6 | A1 | 1231 | 1154 | 12.87 | |||
7 | A1 | 1077 | 1010 | 1.48 | |||
8 | A1 | 897 | 841 | 0.37 | |||
9 | A1 | 835 | 783 | 1.37 | |||
10 | A1 | 717 | 672 | 0.39 | |||
11 | A1 | 587 | 551 | 0.04 | |||
12 | A1 | 236 | 221 | 7.17 | |||
13 | A2 | 2378 | 2230 | 0.00 | |||
14 | A2 | 1540 | 1444 | 0.00 | |||
15 | A2 | 1144 | 1073 | 0.00 | |||
16 | A2 | 1066 | 1000 | 0.00 | |||
17 | A2 | 956 | 897 | 0.00 | |||
18 | A2 | 706 | 662 | 0.00 | |||
19 | A2 | 444 | 416 | 0.00 | |||
20 | B1 | 2776 | 2602 | 29.30 | |||
21 | B1 | 2339 | 2193 | 14.50 | |||
22 | B1 | 1601 | 1501 | 71.23 | |||
23 | B1 | 1165 | 1092 | 11.17 | |||
24 | B1 | 1053 | 987 | 72.29 | |||
25 | B1 | 956 | 897 | 13.81 | |||
26 | B1 | 805 | 755 | 0.28 | |||
27 | B1 | 603 | 565 | 22.53 | |||
28 | B2 | 2766 | 2594 | 68.61 | |||
29 | B2 | 2670 | 2503 | 78.56 | |||
30 | B2 | 2368 | 2220 | 144.64 | |||
31 | B2 | 1386 | 1300 | 2.96 | |||
32 | B2 | 1213 | 1137 | 51.78 | |||
33 | B2 | 995 | 933 | 24.55 | |||
34 | B2 | 918 | 860 | 33.58 | |||
35 | B2 | 489 | 458 | 13.82 | |||
36 | B2 | 375 | 352 | 1.61 |
A | B | C |
---|---|---|
0.37222 | 0.20907 | 0.18850 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.862 | 0.000 | -0.464 |
B2 | 0.862 | 0.000 | -0.464 |
B3 | 0.000 | 1.399 | 0.393 |
B4 | 0.000 | -1.399 | 0.393 |
H5 | -1.363 | 0.000 | -1.531 |
H6 | 1.363 | 0.000 | -1.531 |
H7 | -1.314 | 0.913 | 0.254 |
H8 | -1.314 | -0.913 | 0.254 |
H9 | 1.314 | -0.913 | 0.254 |
H10 | 1.314 | 0.913 | 0.254 |
H11 | 0.000 | 1.424 | 1.583 |
H12 | 0.000 | 2.422 | -0.207 |
H13 | 0.000 | -1.424 | 1.583 |
H14 | 0.000 | -2.422 | -0.207 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7230 | 1.8533 | 1.8533 | 1.1793 | 2.4675 | 1.2458 | 1.2458 | 2.4655 | 2.4655 | 2.6379 | 2.5833 | 2.6379 | 2.5833 | B2 | 1.7230 | 1.8533 | 1.8533 | 2.4675 | 1.1793 | 2.4655 | 2.4655 | 1.2458 | 1.2458 | 2.6379 | 2.5833 | 2.6379 | 2.5833 | B3 | 1.8533 | 1.8533 | 2.7987 | 2.7421 | 2.7421 | 1.4078 | 2.6628 | 2.6628 | 1.4078 | 1.1896 | 1.1854 | 3.0640 | 3.8679 | B4 | 1.8533 | 1.8533 | 2.7987 | 2.7421 | 2.7421 | 2.6628 | 1.4078 | 1.4078 | 2.6628 | 3.0640 | 3.8679 | 1.1896 | 1.1854 | H5 | 1.1793 | 2.4675 | 2.7421 | 2.7421 | 2.7266 | 2.0051 | 2.0051 | 3.3442 | 3.3442 | 3.6853 | 3.0786 | 3.6853 | 3.0786 | H6 | 2.4675 | 1.1793 | 2.7421 | 2.7421 | 2.7266 | 3.3442 | 3.3442 | 2.0051 | 2.0051 | 3.6853 | 3.0786 | 3.6853 | 3.0786 | H7 | 1.2458 | 2.4655 | 1.4078 | 2.6628 | 2.0051 | 3.3442 | 1.8254 | 3.1990 | 2.6272 | 1.9373 | 2.0530 | 2.9922 | 3.6133 | H8 | 1.2458 | 2.4655 | 2.6628 | 1.4078 | 2.0051 | 3.3442 | 1.8254 | 2.6272 | 3.1990 | 2.9922 | 3.6133 | 1.9373 | 2.0530 | H9 | 2.4655 | 1.2458 | 2.6628 | 1.4078 | 3.3442 | 2.0051 | 3.1990 | 2.6272 | 1.8254 | 2.9922 | 3.6133 | 1.9373 | 2.0530 | H10 | 2.4655 | 1.2458 | 1.4078 | 2.6628 | 3.3442 | 2.0051 | 2.6272 | 3.1990 | 1.8254 | 1.9373 | 2.0530 | 2.9922 | 3.6133 | H11 | 2.6379 | 2.6379 | 1.1896 | 3.0640 | 3.6853 | 3.6853 | 1.9373 | 2.9922 | 2.9922 | 1.9373 | 2.0484 | 2.8488 | 4.2419 | H12 | 2.5833 | 2.5833 | 1.1854 | 3.8679 | 3.0786 | 3.0786 | 2.0530 | 3.6133 | 3.6133 | 2.0530 | 2.0484 | 4.2419 | 4.8435 | H13 | 2.6379 | 2.6379 | 3.0640 | 1.1896 | 3.6853 | 3.6853 | 2.9922 | 1.9373 | 1.9373 | 2.9922 | 2.8488 | 4.2419 | 2.0484 | H14 | 2.5833 | 2.5833 | 3.8679 | 1.1854 | 3.0786 | 3.0786 | 3.6133 | 2.0530 | 2.0530 | 3.6133 | 4.2419 | 4.8435 | 2.0484 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.300 | B1 | B2 | B4 | 62.300 | |
B1 | B2 | H6 | 115.184 | B1 | B2 | H9 | 111.276 | |
B1 | B2 | H10 | 111.276 | B1 | B3 | B2 | 55.400 | |
B1 | B3 | H7 | 42.218 | B1 | B3 | H10 | 97.290 | |
B1 | B3 | H11 | 118.567 | B1 | B3 | H12 | 114.662 | |
B1 | B4 | B2 | 55.400 | B1 | B4 | H8 | 42.218 | |
B1 | B4 | H9 | 97.290 | B1 | B4 | H13 | 118.567 | |
B1 | B4 | H14 | 114.662 | B1 | H7 | B3 | 88.380 | |
B1 | H8 | B4 | 88.380 | B2 | B1 | B3 | 62.300 | |
B2 | B1 | B4 | 62.300 | B2 | B1 | H5 | 115.184 | |
B2 | B1 | H7 | 111.276 | B2 | B1 | H8 | 111.276 | |
B2 | B3 | H7 | 97.290 | B2 | B3 | H10 | 42.218 | |
B2 | B3 | H11 | 118.567 | B2 | B3 | H12 | 114.662 | |
B2 | B4 | H8 | 97.290 | B2 | B4 | H9 | 42.218 | |
B2 | B4 | H13 | 118.567 | B2 | B4 | H14 | 114.662 | |
B2 | H9 | B4 | 88.380 | B2 | H10 | B3 | 88.380 | |
B3 | B1 | B4 | 98.060 | B3 | B1 | H5 | 128.043 | |
B3 | B1 | H7 | 49.402 | B3 | B1 | H8 | 117.098 | |
B3 | B2 | B4 | 98.060 | B3 | B2 | H6 | 128.043 | |
B3 | B2 | H9 | 117.098 | B3 | B2 | H10 | 49.402 | |
B4 | B1 | H5 | 128.043 | B4 | B1 | H7 | 117.098 | |
B4 | B1 | H8 | 49.402 | B4 | B2 | H6 | 128.043 | |
B4 | B2 | H9 | 49.402 | B4 | B2 | H10 | 117.098 | |
H5 | B1 | H7 | 111.515 | H5 | B1 | H8 | 111.515 | |
H6 | B2 | H9 | 111.515 | H6 | B2 | H10 | 111.515 | |
H7 | B1 | H8 | 94.205 | H7 | B3 | H10 | 137.845 | |
H7 | B3 | H11 | 96.104 | H7 | B3 | H12 | 104.362 | |
H8 | B4 | H9 | 137.845 | H8 | B4 | H13 | 96.104 | |
H8 | B4 | H14 | 104.362 | H9 | B2 | H10 | 94.205 | |
H9 | B4 | H13 | 96.104 | H9 | B4 | H14 | 104.362 | |
H10 | B3 | H11 | 96.104 | H10 | B3 | H12 | 104.362 | |
H11 | B3 | H12 | 119.194 | H13 | B4 | H14 | 119.194 |