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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -129.528271 |
Energy at 298.15K | -129.538800 |
HF Energy | -129.528271 |
Nuclear repulsion energy | 136.408566 |
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 | 2719 | 2719 | 26.74 | |||
2 | A1 | 2706 | 2706 | 13.51 | |||
3 | A1 | 2024 | 2024 | 11.91 | |||
4 | A1 | 1146 | 1146 | 3.03 | |||
5 | A1 | 1006 | 1006 | 0.17 | |||
6 | A1 | 819 | 819 | 1.93 | |||
7 | A1 | 715 | 715 | 0.41 | |||
8 | A2 | 1498 | 1498 | 0.00 | |||
9 | A2 | 871 | 871 | 0.00 | |||
10 | B1 | 1982 | 1982 | 0.00 | |||
11 | B1 | 1018 | 1018 | 0.00 | |||
12 | B1 | 783 | 783 | 0.00 | |||
13 | B1 | 621 | 621 | 0.00 | |||
14 | B2 | 2695 | 2695 | 0.00 | |||
15 | B2 | 1712 | 1712 | 0.00 | |||
16 | B2 | 810 | 810 | 0.00 | |||
17 | B2 | 731 | 731 | 0.00 | |||
18 | B2 | 494 | 494 | 0.00 | |||
19 | E | 2704 | 2704 | 100.75 | |||
19 | E | 2704 | 2704 | 100.75 | |||
20 | E | 1982 | 1982 | 17.69 | |||
20 | E | 1982 | 1982 | 17.69 | |||
21 | E | 1583 | 1583 | 70.00 | |||
21 | E | 1583 | 1583 | 70.00 | |||
22 | E | 1065 | 1065 | 1.41 | |||
22 | E | 1065 | 1065 | 1.41 | |||
23 | E | 950 | 950 | 10.04 | |||
23 | E | 950 | 950 | 10.04 | |||
24 | E | 914 | 914 | 20.07 | |||
24 | E | 914 | 914 | 20.07 | |||
25 | E | 810 | 810 | 0.01 | |||
25 | E | 810 | 810 | 0.01 | |||
26 | E | 647 | 647 | 11.27 | |||
26 | E | 647 | 647 | 11.27 | |||
27 | E | 600 | 600 | 2.28 | |||
27 | E | 600 | 600 | 2.28 |
A | B | C |
---|---|---|
0.23696 | 0.23696 | 0.16635 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.980 |
H2 | 0.000 | 0.000 | 2.162 |
B3 | 0.000 | 1.261 | -0.143 |
B4 | 1.261 | 0.000 | -0.143 |
B5 | 0.000 | -1.261 | -0.143 |
B6 | -1.261 | 0.000 | -0.143 |
H7 | 0.000 | 2.438 | -0.010 |
H8 | 2.438 | 0.000 | -0.010 |
H9 | 0.000 | -2.438 | -0.010 |
H10 | -2.438 | 0.000 | -0.010 |
H11 | 0.952 | 0.952 | -1.042 |
H12 | 0.952 | -0.952 | -1.042 |
H13 | -0.952 | -0.952 | -1.042 |
H14 | -0.952 | 0.952 | -1.042 |
B1 | H2 | B3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.1820 | 1.6889 | 1.6889 | 1.6889 | 1.6889 | 2.6315 | 2.6315 | 2.6315 | 2.6315 | 2.4292 | 2.4292 | 2.4292 | 2.4292 | H2 | 1.1820 | 2.6277 | 2.6277 | 2.6277 | 2.6277 | 3.2654 | 3.2654 | 3.2654 | 3.2654 | 3.4754 | 3.4754 | 3.4754 | 3.4754 | B3 | 1.6889 | 2.6277 | 1.7839 | 2.5229 | 1.7839 | 1.1841 | 2.7483 | 3.7019 | 2.7483 | 1.3454 | 2.5716 | 2.5716 | 1.3454 | B4 | 1.6889 | 2.6277 | 1.7839 | 1.7839 | 2.5229 | 2.7483 | 1.1841 | 2.7483 | 3.7019 | 1.3454 | 1.3454 | 2.5716 | 2.5716 | B5 | 1.6889 | 2.6277 | 2.5229 | 1.7839 | 1.7839 | 3.7019 | 2.7483 | 1.1841 | 2.7483 | 2.5716 | 1.3454 | 1.3454 | 2.5716 | B6 | 1.6889 | 2.6277 | 1.7839 | 2.5229 | 1.7839 | 2.7483 | 3.7019 | 2.7483 | 1.1841 | 2.5716 | 2.5716 | 1.3454 | 1.3454 | H7 | 2.6315 | 3.2654 | 1.1841 | 2.7483 | 3.7019 | 2.7483 | 3.4479 | 4.8761 | 3.4479 | 2.0444 | 3.6692 | 3.6692 | 2.0444 | H8 | 2.6315 | 3.2654 | 2.7483 | 1.1841 | 2.7483 | 3.7019 | 3.4479 | 3.4479 | 4.8761 | 2.0444 | 2.0444 | 3.6692 | 3.6692 | H9 | 2.6315 | 3.2654 | 3.7019 | 2.7483 | 1.1841 | 2.7483 | 4.8761 | 3.4479 | 3.4479 | 3.6692 | 2.0444 | 2.0444 | 3.6692 | H10 | 2.6315 | 3.2654 | 2.7483 | 3.7019 | 2.7483 | 1.1841 | 3.4479 | 4.8761 | 3.4479 | 3.6692 | 3.6692 | 2.0444 | 2.0444 | H11 | 2.4292 | 3.4754 | 1.3454 | 1.3454 | 2.5716 | 2.5716 | 2.0444 | 2.0444 | 3.6692 | 3.6692 | 1.9039 | 2.6925 | 1.9039 | H12 | 2.4292 | 3.4754 | 2.5716 | 1.3454 | 1.3454 | 2.5716 | 3.6692 | 2.0444 | 2.0444 | 3.6692 | 1.9039 | 1.9039 | 2.6925 | H13 | 2.4292 | 3.4754 | 2.5716 | 2.5716 | 1.3454 | 1.3454 | 3.6692 | 3.6692 | 2.0444 | 2.0444 | 2.6925 | 1.9039 | 1.9039 | H14 | 2.4292 | 3.4754 | 1.3454 | 2.5716 | 2.5716 | 1.3454 | 2.0444 | 3.6692 | 3.6692 | 2.0444 | 1.9039 | 2.6925 | 1.9039 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B3 | B4 | 58.122 | B1 | B3 | B6 | 58.122 | |
B1 | B3 | H7 | 131.877 | B1 | B3 | H11 | 105.814 | |
B1 | B3 | H14 | 105.814 | B1 | B4 | B3 | 58.122 | |
B1 | B4 | B5 | 58.122 | B1 | B4 | H11 | 105.814 | |
B1 | B4 | H12 | 105.814 | B1 | B5 | B6 | 58.122 | |
B1 | B5 | H9 | 131.877 | B1 | B5 | H12 | 105.814 | |
B1 | B5 | H13 | 105.814 | B1 | B6 | H10 | 131.877 | |
B1 | B6 | H13 | 105.814 | B1 | B6 | H14 | 105.814 | |
B2 | B1 | B3 | 131.680 | B2 | B1 | B4 | 131.680 | |
B2 | B1 | B5 | 131.680 | B2 | B1 | B6 | 131.680 | |
B3 | B1 | B4 | 63.757 | B3 | B1 | B5 | 96.640 | |
B3 | B1 | B6 | 63.757 | B3 | B4 | B5 | 90.000 | |
B3 | B4 | H8 | 134.639 | B3 | B4 | H11 | 48.473 | |
B3 | B4 | H12 | 109.735 | B3 | B6 | B5 | 90.000 | |
B3 | B6 | H10 | 134.639 | B3 | B6 | H13 | 109.735 | |
B3 | B6 | H14 | 48.473 | B3 | H11 | B4 | 83.054 | |
B3 | H14 | B6 | 83.054 | B4 | B1 | B5 | 63.757 | |
B4 | B1 | B6 | 96.640 | B4 | B3 | B6 | 90.000 | |
B4 | B3 | H7 | 134.639 | B4 | B3 | H11 | 48.473 | |
B4 | B3 | H14 | 109.735 | B4 | B5 | B6 | 90.000 | |
B4 | B5 | H9 | 134.639 | B4 | B5 | H12 | 48.473 | |
B4 | B5 | H13 | 109.735 | B4 | H12 | B5 | 83.054 | |
B5 | B1 | B6 | 63.757 | B5 | B4 | H8 | 134.639 | |
B5 | B4 | H11 | 109.735 | B5 | B4 | H12 | 48.473 | |
B5 | B6 | H10 | 134.639 | B5 | B6 | H13 | 48.473 | |
B5 | B6 | H14 | 109.735 | B5 | H13 | B6 | 83.054 | |
B6 | B3 | H7 | 134.639 | B6 | B3 | H11 | 109.735 | |
B6 | B3 | H14 | 48.473 | B6 | B5 | H9 | 134.639 | |
B6 | B5 | H12 | 109.735 | B6 | B5 | H13 | 48.473 | |
H7 | B3 | H11 | 107.671 | H7 | B3 | H14 | 107.671 | |
H8 | B4 | H11 | 107.671 | H8 | B4 | H12 | 107.671 | |
H9 | B5 | H12 | 107.671 | H9 | B5 | H13 | 107.671 | |
H10 | B6 | H13 | 107.671 | H10 | B6 | H14 | 107.671 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.002 | |||
2 | H | 0.036 | |||
3 | B | -0.139 | |||
4 | B | -0.139 | |||
5 | B | -0.139 | |||
6 | B | -0.139 | |||
7 | H | 0.050 | |||
8 | H | 0.050 | |||
9 | H | 0.050 | |||
10 | H | 0.050 | |||
11 | H | 0.080 | |||
12 | H | 0.080 | |||
13 | H | 0.080 | |||
14 | H | 0.080 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.283 | 2.283 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.672 | 0.000 | 0.000 |
y | 0.000 | 10.672 | 0.000 |
z | 0.000 | 0.000 | 9.160 |
<r2> | 99.637 |
---|---|
(<r2>)1/2 | 9.982 |