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 | -105.262182 |
Energy at 298.15K | -105.273246 |
HF Energy | -105.084999 |
Nuclear repulsion energy | 104.491944 |
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 | 2715 | 2715 | 90.22 | |||
2 | A1 | 2692 | 2692 | 36.91 | |||
3 | A1 | 2603 | 2603 | 48.53 | |||
4 | A1 | 2247 | 2247 | 14.51 | |||
5 | A1 | 1578 | 1578 | 8.56 | |||
6 | A1 | 1191 | 1191 | 10.24 | |||
7 | A1 | 1014 | 1014 | 4.18 | |||
8 | A1 | 863 | 863 | 0.00 | |||
9 | A1 | 809 | 809 | 0.86 | |||
10 | A1 | 686 | 686 | 0.03 | |||
11 | A1 | 570 | 570 | 0.03 | |||
12 | A1 | 221 | 221 | 7.41 | |||
13 | A2 | 2279 | 2279 | 0.00 | |||
14 | A2 | 1477 | 1477 | 0.00 | |||
15 | A2 | 1095 | 1095 | 0.00 | |||
16 | A2 | 1042 | 1042 | 0.00 | |||
17 | A2 | 922 | 922 | 0.00 | |||
18 | A2 | 685 | 685 | 0.00 | |||
19 | A2 | 418 | 418 | 0.00 | |||
20 | B1 | 2707 | 2707 | 31.44 | |||
21 | B1 | 2251 | 2251 | 15.16 | |||
22 | B1 | 1537 | 1537 | 44.41 | |||
23 | B1 | 1112 | 1112 | 13.40 | |||
24 | B1 | 1020 | 1020 | 48.43 | |||
25 | B1 | 926 | 926 | 13.89 | |||
26 | B1 | 766 | 766 | 0.81 | |||
27 | B1 | 577 | 577 | 20.21 | |||
28 | B2 | 2693 | 2693 | 77.73 | |||
29 | B2 | 2599 | 2599 | 74.53 | |||
30 | B2 | 2266 | 2266 | 123.48 | |||
31 | B2 | 1337 | 1337 | 4.76 | |||
32 | B2 | 1174 | 1174 | 39.29 | |||
33 | B2 | 949 | 949 | 19.28 | |||
34 | B2 | 889 | 889 | 33.81 | |||
35 | B2 | 487 | 487 | 10.77 | |||
36 | B2 | 360 | 360 | 2.15 |
A | B | C |
---|---|---|
0.37140 | 0.20773 | 0.18729 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.861 | 0.000 | -0.465 |
B2 | 0.861 | 0.000 | -0.465 |
B3 | 0.000 | 1.406 | 0.392 |
B4 | 0.000 | -1.406 | 0.392 |
H5 | -1.365 | 0.000 | -1.532 |
H6 | 1.365 | 0.000 | -1.532 |
H7 | -1.320 | 0.916 | 0.261 |
H8 | -1.320 | -0.916 | 0.261 |
H9 | 1.320 | -0.916 | 0.261 |
H10 | 1.320 | 0.916 | 0.261 |
H11 | 0.000 | 1.430 | 1.583 |
H12 | 0.000 | 2.428 | -0.210 |
H13 | 0.000 | -1.430 | 1.583 |
H14 | 0.000 | -2.428 | -0.210 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7228 | 1.8578 | 1.8578 | 1.1801 | 2.4688 | 1.2551 | 1.2551 | 2.4749 | 2.4749 | 2.6420 | 2.5887 | 2.6420 | 2.5887 | B2 | 1.7228 | 1.8578 | 1.8578 | 2.4688 | 1.1801 | 2.4749 | 2.4749 | 1.2551 | 1.2551 | 2.6420 | 2.5887 | 2.6420 | 2.5887 | B3 | 1.8578 | 1.8578 | 2.8112 | 2.7459 | 2.7459 | 1.4146 | 2.6738 | 2.6738 | 1.4146 | 1.1915 | 1.1861 | 3.0756 | 3.8804 | B4 | 1.8578 | 1.8578 | 2.8112 | 2.7459 | 2.7459 | 2.6738 | 1.4146 | 1.4146 | 2.6738 | 3.0756 | 3.8804 | 1.1915 | 1.1861 | H5 | 1.1801 | 2.4688 | 2.7459 | 2.7459 | 2.7294 | 2.0135 | 2.0135 | 3.3559 | 3.3559 | 3.6894 | 3.0831 | 3.6894 | 3.0831 | H6 | 2.4688 | 1.1801 | 2.7459 | 2.7459 | 2.7294 | 3.3559 | 3.3559 | 2.0135 | 2.0135 | 3.6894 | 3.0831 | 3.6894 | 3.0831 | H7 | 1.2551 | 2.4749 | 1.4146 | 2.6738 | 2.0135 | 3.3559 | 1.8313 | 3.2138 | 2.6410 | 1.9384 | 2.0619 | 2.9991 | 3.6254 | H8 | 1.2551 | 2.4749 | 2.6738 | 1.4146 | 2.0135 | 3.3559 | 1.8313 | 2.6410 | 3.2138 | 2.9991 | 3.6254 | 1.9384 | 2.0619 | H9 | 2.4749 | 1.2551 | 2.6738 | 1.4146 | 3.3559 | 2.0135 | 3.2138 | 2.6410 | 1.8313 | 2.9991 | 3.6254 | 1.9384 | 2.0619 | H10 | 2.4749 | 1.2551 | 1.4146 | 2.6738 | 3.3559 | 2.0135 | 2.6410 | 3.2138 | 1.8313 | 1.9384 | 2.0619 | 2.9991 | 3.6254 | H11 | 2.6420 | 2.6420 | 1.1915 | 3.0756 | 3.6894 | 3.6894 | 1.9384 | 2.9991 | 2.9991 | 1.9384 | 2.0519 | 2.8599 | 4.2541 | H12 | 2.5887 | 2.5887 | 1.1861 | 3.8804 | 3.0831 | 3.0831 | 2.0619 | 3.6254 | 3.6254 | 2.0619 | 2.0519 | 4.2541 | 4.8557 | H13 | 2.6420 | 2.6420 | 3.0756 | 1.1915 | 3.6894 | 3.6894 | 2.9991 | 1.9384 | 1.9384 | 2.9991 | 2.8599 | 4.2541 | 2.0519 | H14 | 2.5887 | 2.5887 | 3.8804 | 1.1861 | 3.0831 | 3.0831 | 3.6254 | 2.0619 | 2.0619 | 3.6254 | 4.2541 | 4.8557 | 2.0519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.376 | B1 | B2 | B4 | 62.376 | |
B1 | B2 | H6 | 115.244 | B1 | B2 | H9 | 111.455 | |
B1 | B2 | H10 | 111.455 | B1 | B3 | B2 | 55.248 | |
B1 | B3 | H7 | 42.465 | B1 | B3 | H10 | 97.353 | |
B1 | B3 | H11 | 118.452 | B1 | B3 | H12 | 114.720 | |
B1 | B4 | B2 | 55.248 | B1 | B4 | H8 | 42.465 | |
B1 | B4 | H9 | 97.353 | B1 | B4 | H13 | 118.452 | |
B1 | B4 | H14 | 114.720 | B1 | H7 | B3 | 87.988 | |
B1 | H8 | B4 | 87.988 | B2 | B1 | B3 | 62.376 | |
B2 | B1 | B4 | 62.376 | B2 | B1 | H5 | 115.244 | |
B2 | B1 | H7 | 111.455 | B2 | B1 | H8 | 111.455 | |
B2 | B3 | H7 | 97.353 | B2 | B3 | H10 | 42.465 | |
B2 | B3 | H11 | 118.452 | B2 | B3 | H12 | 114.720 | |
B2 | B4 | H8 | 97.353 | B2 | B4 | H9 | 42.465 | |
B2 | B4 | H13 | 118.452 | B2 | B4 | H14 | 114.720 | |
B2 | H9 | B4 | 87.988 | B2 | H10 | B3 | 87.988 | |
B3 | B1 | B4 | 98.330 | B3 | B1 | H5 | 127.935 | |
B3 | B1 | H7 | 49.547 | B3 | B1 | H8 | 117.076 | |
B3 | B2 | B4 | 98.330 | B3 | B2 | H6 | 127.935 | |
B3 | B2 | H9 | 117.076 | B3 | B2 | H10 | 49.547 | |
B4 | B1 | H5 | 127.935 | B4 | B1 | H7 | 117.076 | |
B4 | B1 | H8 | 49.547 | B4 | B2 | H6 | 127.935 | |
B4 | B2 | H9 | 49.547 | B4 | B2 | H10 | 117.076 | |
H5 | B1 | H7 | 111.511 | H5 | B1 | H8 | 111.511 | |
H6 | B2 | H9 | 111.511 | H6 | B2 | H10 | 111.511 | |
H7 | B1 | H8 | 93.703 | H7 | B3 | H10 | 137.974 | |
H7 | B3 | H11 | 95.733 | H7 | B3 | H12 | 104.561 | |
H8 | B4 | H9 | 137.974 | H8 | B4 | H13 | 95.733 | |
H8 | B4 | H14 | 104.561 | H9 | B2 | H10 | 93.703 | |
H9 | B4 | H13 | 95.733 | H9 | B4 | H14 | 104.561 | |
H10 | B3 | H11 | 95.733 | H10 | B3 | H12 | 104.561 | |
H11 | B3 | H12 | 119.308 | H13 | B4 | H14 | 119.308 |