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 | -105.244686 |
Energy at 298.15K | -105.238122 |
HF Energy | -105.403115 |
Nuclear repulsion energy | 104.274468 |
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 | 2711 | 2616 | 84.47 | |||
2 | A1 | 2690 | 2596 | 30.06 | |||
3 | A1 | 2603 | 2511 | 47.27 | |||
4 | A1 | 2230 | 2152 | 12.61 | |||
5 | A1 | 1571 | 1516 | 6.96 | |||
6 | A1 | 1183 | 1141 | 9.47 | |||
7 | A1 | 996 | 961 | 5.52 | |||
8 | A1 | 855 | 825 | 0.02 | |||
9 | A1 | 799 | 771 | 1.22 | |||
10 | A1 | 670 | 647 | 0.03 | |||
11 | A1 | 558 | 538 | 0.12 | |||
12 | A1 | 210 | 203 | 8.17 | |||
13 | A2 | 2257 | 2178 | 0.00 | |||
14 | A2 | 1460 | 1409 | 0.00 | |||
15 | A2 | 1079 | 1041 | 0.00 | |||
16 | A2 | 1037 | 1000 | 0.00 | |||
17 | A2 | 907 | 876 | 0.00 | |||
18 | A2 | 677 | 654 | 0.00 | |||
19 | A2 | 416 | 401 | 0.00 | |||
20 | B1 | 2703 | 2608 | 28.92 | |||
21 | B1 | 2234 | 2156 | 10.05 | |||
22 | B1 | 1529 | 1476 | 41.88 | |||
23 | B1 | 1097 | 1059 | 18.24 | |||
24 | B1 | 1008 | 973 | 57.49 | |||
25 | B1 | 914 | 882 | 14.96 | |||
26 | B1 | 760 | 733 | 1.68 | |||
27 | B1 | 567 | 547 | 19.19 | |||
28 | B2 | 2691 | 2597 | 70.46 | |||
29 | B2 | 2598 | 2507 | 77.11 | |||
30 | B2 | 2246 | 2167 | 124.36 | |||
31 | B2 | 1327 | 1280 | 7.29 | |||
32 | B2 | 1167 | 1126 | 34.71 | |||
33 | B2 | 943 | 910 | 19.79 | |||
34 | B2 | 883 | 853 | 29.03 | |||
35 | B2 | 474 | 458 | 9.07 | |||
36 | B2 | 354 | 342 | 1.38 |
A | B | C |
---|---|---|
0.37141 | 0.20624 | 0.18582 |
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 | 1.413 | 0.390 |
B4 | 0.000 | -1.413 | 0.390 |
H5 | -1.380 | 0.000 | -1.526 |
H6 | 1.380 | 0.000 | -1.526 |
H7 | -1.318 | 0.918 | 0.265 |
H8 | -1.318 | -0.918 | 0.265 |
H9 | 1.318 | -0.918 | 0.265 |
H10 | 1.318 | 0.918 | 0.265 |
H11 | 0.000 | 1.451 | 1.583 |
H12 | 0.000 | 2.432 | -0.221 |
H13 | 0.000 | -1.451 | 1.583 |
H14 | 0.000 | -2.432 | -0.221 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7232 | 1.8624 | 1.8624 | 1.1823 | 2.4804 | 1.2577 | 1.2577 | 2.4747 | 2.4747 | 2.6530 | 2.5918 | 2.6530 | 2.5918 | B2 | 1.7232 | 1.8624 | 1.8624 | 2.4804 | 1.1823 | 2.4747 | 2.4747 | 1.2577 | 1.2577 | 2.6530 | 2.5918 | 2.6530 | 2.5918 | B3 | 1.8624 | 1.8624 | 2.8263 | 2.7521 | 2.7521 | 1.4136 | 2.6805 | 2.6805 | 1.4136 | 1.1935 | 1.1883 | 3.1029 | 3.8936 | B4 | 1.8624 | 1.8624 | 2.8263 | 2.7521 | 2.7521 | 2.6805 | 1.4136 | 1.4136 | 2.6805 | 3.1029 | 3.8936 | 1.1935 | 1.1883 | H5 | 1.1823 | 2.4804 | 2.7521 | 2.7521 | 2.7592 | 2.0139 | 2.0139 | 3.3659 | 3.3659 | 3.6985 | 3.0861 | 3.6985 | 3.0861 | H6 | 2.4804 | 1.1823 | 2.7521 | 2.7521 | 2.7592 | 3.3659 | 3.3659 | 2.0139 | 2.0139 | 3.6985 | 3.0861 | 3.6985 | 3.0861 | H7 | 1.2577 | 2.4747 | 1.4136 | 2.6805 | 2.0139 | 3.3659 | 1.8352 | 3.2120 | 2.6361 | 1.9388 | 2.0658 | 3.0143 | 3.6325 | H8 | 1.2577 | 2.4747 | 2.6805 | 1.4136 | 2.0139 | 3.3659 | 1.8352 | 2.6361 | 3.2120 | 3.0143 | 3.6325 | 1.9388 | 2.0658 | H9 | 2.4747 | 1.2577 | 2.6805 | 1.4136 | 3.3659 | 2.0139 | 3.2120 | 2.6361 | 1.8352 | 3.0143 | 3.6325 | 1.9388 | 2.0658 | H10 | 2.4747 | 1.2577 | 1.4136 | 2.6805 | 3.3659 | 2.0139 | 2.6361 | 3.2120 | 1.8352 | 1.9388 | 2.0658 | 3.0143 | 3.6325 | H11 | 2.6530 | 2.6530 | 1.1935 | 3.1029 | 3.6985 | 3.6985 | 1.9388 | 3.0143 | 3.0143 | 1.9388 | 2.0533 | 2.9027 | 4.2821 | H12 | 2.5918 | 2.5918 | 1.1883 | 3.8936 | 3.0861 | 3.0861 | 2.0658 | 3.6325 | 3.6325 | 2.0658 | 2.0533 | 4.2821 | 4.8645 | H13 | 2.6530 | 2.6530 | 3.1029 | 1.1935 | 3.6985 | 3.6985 | 3.0143 | 1.9388 | 1.9388 | 3.0143 | 2.9027 | 4.2821 | 2.0533 | H14 | 2.5918 | 2.5918 | 3.8936 | 1.1883 | 3.0861 | 3.0861 | 3.6325 | 2.0658 | 2.0658 | 3.6325 | 4.2821 | 4.8645 | 2.0533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.418 | B1 | B2 | B4 | 62.418 | |
B1 | B2 | H6 | 115.849 | B1 | B2 | H9 | 111.290 | |
B1 | B2 | H10 | 111.290 | B1 | B3 | B2 | 55.165 | |
B1 | B3 | H7 | 42.513 | B1 | B3 | H10 | 97.285 | |
B1 | B3 | H11 | 118.983 | B1 | B3 | H12 | 114.597 | |
B1 | B4 | B2 | 55.165 | B1 | B4 | H8 | 42.513 | |
B1 | B4 | H9 | 97.285 | B1 | B4 | H13 | 118.983 | |
B1 | B4 | H14 | 114.597 | B1 | H7 | B3 | 88.109 | |
B1 | H8 | B4 | 88.109 | B2 | B1 | B3 | 62.418 | |
B2 | B1 | B4 | 62.418 | B2 | B1 | H5 | 115.849 | |
B2 | B1 | H7 | 111.290 | B2 | B1 | H8 | 111.290 | |
B2 | B3 | H7 | 97.285 | B2 | B3 | H10 | 42.513 | |
B2 | B3 | H11 | 118.983 | B2 | B3 | H12 | 114.597 | |
B2 | B4 | H8 | 97.285 | B2 | B4 | H9 | 42.513 | |
B2 | B4 | H13 | 118.983 | B2 | B4 | H14 | 114.597 | |
B2 | H9 | B4 | 88.109 | B2 | H10 | B3 | 88.109 | |
B3 | B1 | B4 | 98.817 | B3 | B1 | H5 | 127.827 | |
B3 | B1 | H7 | 49.379 | B3 | B1 | H8 | 117.311 | |
B3 | B2 | B4 | 98.817 | B3 | B2 | H6 | 127.827 | |
B3 | B2 | H9 | 117.311 | B3 | B2 | H10 | 49.379 | |
B4 | B1 | H5 | 127.827 | B4 | B1 | H7 | 117.311 | |
B4 | B1 | H8 | 49.379 | B4 | B2 | H6 | 127.827 | |
B4 | B2 | H9 | 49.379 | B4 | B2 | H10 | 117.311 | |
H5 | B1 | H7 | 111.215 | H5 | B1 | H8 | 111.215 | |
H6 | B2 | H9 | 111.215 | H6 | B2 | H10 | 111.215 | |
H7 | B1 | H8 | 93.906 | H7 | B3 | H10 | 137.795 | |
H7 | B3 | H11 | 95.741 | H7 | B3 | H12 | 104.754 | |
H8 | B4 | H9 | 137.795 | H8 | B4 | H13 | 95.741 | |
H8 | B4 | H14 | 104.754 | H9 | B2 | H10 | 93.906 | |
H9 | B4 | H13 | 95.741 | H9 | B4 | H14 | 104.754 | |
H10 | B3 | H11 | 95.741 | H10 | B3 | H12 | 104.754 | |
H11 | B3 | H12 | 118.852 | H13 | B4 | H14 | 118.852 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.127 | |||
2 | B | -0.127 | |||
3 | B | -0.084 | |||
4 | B | -0.084 | |||
5 | H | -0.018 | |||
6 | H | -0.018 | |||
7 | H | 0.139 | |||
8 | H | 0.139 | |||
9 | H | 0.139 | |||
10 | H | 0.139 | |||
11 | H | -0.022 | |||
12 | H | -0.027 | |||
13 | H | -0.022 | |||
14 | H | -0.027 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.546 | 0.546 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 91.030 |
---|---|
(<r2>)1/2 | 9.541 |