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 | -105.276187 |
Energy at 298.15K | |
HF Energy | -105.098774 |
Nuclear repulsion energy | 104.754380 |
A | B | C |
---|---|---|
0.37314 | 0.20895 | 0.18830 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.859 | 0.000 | -0.460 |
B2 | 0.859 | 0.000 | -0.460 |
B3 | 0.000 | 1.406 | 0.388 |
B4 | 0.000 | -1.406 | 0.388 |
H5 | -1.369 | 0.000 | -1.523 |
H6 | 1.369 | 0.000 | -1.523 |
H7 | -1.315 | 0.915 | 0.264 |
H8 | -1.315 | -0.915 | 0.264 |
H9 | 1.315 | -0.915 | 0.264 |
H10 | 1.315 | 0.915 | 0.264 |
H11 | 0.000 | 1.447 | 1.577 |
H12 | 0.000 | 2.423 | -0.221 |
H13 | 0.000 | -1.447 | 1.577 |
H14 | 0.000 | -2.423 | -0.221 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7173 | 1.8532 | 1.8532 | 1.1788 | 2.4681 | 1.2532 | 1.2532 | 2.4670 | 2.4670 | 2.6421 | 2.5815 | 2.6421 | 2.5815 | B2 | 1.7173 | 1.8532 | 1.8532 | 2.4681 | 1.1788 | 2.4670 | 2.4670 | 1.2532 | 1.2532 | 2.6421 | 2.5815 | 2.6421 | 2.5815 | B3 | 1.8532 | 1.8532 | 2.8130 | 2.7391 | 2.7391 | 1.4089 | 2.6709 | 2.6709 | 1.4089 | 1.1899 | 1.1845 | 3.0914 | 3.8773 | B4 | 1.8532 | 1.8532 | 2.8130 | 2.7391 | 2.7391 | 2.6709 | 1.4089 | 1.4089 | 2.6709 | 3.0914 | 3.8773 | 1.1899 | 1.1845 | H5 | 1.1788 | 2.4681 | 2.7391 | 2.7391 | 2.7380 | 2.0087 | 2.0087 | 3.3517 | 3.3517 | 3.6846 | 3.0723 | 3.6846 | 3.0723 | H6 | 2.4681 | 1.1788 | 2.7391 | 2.7391 | 2.7380 | 3.3517 | 3.3517 | 2.0087 | 2.0087 | 3.6846 | 3.0723 | 3.6846 | 3.0723 | H7 | 1.2532 | 2.4670 | 1.4089 | 2.6709 | 2.0087 | 3.3517 | 1.8303 | 3.2037 | 2.6293 | 1.9323 | 2.0583 | 3.0051 | 3.6201 | H8 | 1.2532 | 2.4670 | 2.6709 | 1.4089 | 2.0087 | 3.3517 | 1.8303 | 2.6293 | 3.2037 | 3.0051 | 3.6201 | 1.9323 | 2.0583 | H9 | 2.4670 | 1.2532 | 2.6709 | 1.4089 | 3.3517 | 2.0087 | 3.2037 | 2.6293 | 1.8303 | 3.0051 | 3.6201 | 1.9323 | 2.0583 | H10 | 2.4670 | 1.2532 | 1.4089 | 2.6709 | 3.3517 | 2.0087 | 2.6293 | 3.2037 | 1.8303 | 1.9323 | 2.0583 | 3.0051 | 3.6201 | H11 | 2.6421 | 2.6421 | 1.1899 | 3.0914 | 3.6846 | 3.6846 | 1.9323 | 3.0051 | 3.0051 | 1.9323 | 2.0455 | 2.8940 | 4.2669 | H12 | 2.5815 | 2.5815 | 1.1845 | 3.8773 | 3.0723 | 3.0723 | 2.0583 | 3.6201 | 3.6201 | 2.0583 | 2.0455 | 4.2669 | 4.8454 | H13 | 2.6421 | 2.6421 | 3.0914 | 1.1899 | 3.6846 | 3.6846 | 3.0051 | 1.9323 | 1.9323 | 3.0051 | 2.8940 | 4.2669 | 2.0455 | H14 | 2.5815 | 2.5815 | 3.8773 | 1.1845 | 3.0723 | 3.0723 | 3.6201 | 2.0583 | 2.0583 | 3.6201 | 4.2669 | 4.8454 | 2.0455 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.397 | B1 | B2 | B4 | 62.397 | |
B1 | B2 | H6 | 115.653 | B1 | B2 | H9 | 111.337 | |
B1 | B2 | H10 | 111.337 | B1 | B3 | B2 | 55.205 | |
B1 | B3 | H7 | 42.520 | B1 | B3 | H10 | 97.334 | |
B1 | B3 | H11 | 118.887 | B1 | B3 | H12 | 114.586 | |
B1 | B4 | B2 | 55.205 | B1 | B4 | H8 | 42.520 | |
B1 | B4 | H9 | 97.334 | B1 | B4 | H13 | 118.887 | |
B1 | B4 | H14 | 114.586 | B1 | H7 | B3 | 88.036 | |
B1 | H8 | B4 | 88.036 | B2 | B1 | B3 | 62.397 | |
B2 | B1 | B4 | 62.397 | B2 | B1 | H5 | 115.653 | |
B2 | B1 | H7 | 111.337 | B2 | B1 | H8 | 111.337 | |
B2 | B3 | H7 | 97.334 | B2 | B3 | H10 | 42.520 | |
B2 | B3 | H11 | 118.887 | B2 | B3 | H12 | 114.586 | |
B2 | B4 | H8 | 97.334 | B2 | B4 | H9 | 42.520 | |
B2 | B4 | H13 | 118.887 | B2 | B4 | H14 | 114.586 | |
B2 | H9 | B4 | 88.036 | B2 | H10 | B3 | 88.036 | |
B3 | B1 | B4 | 98.742 | B3 | B1 | H5 | 127.808 | |
B3 | B1 | H7 | 49.445 | B3 | B1 | H8 | 117.275 | |
B3 | B2 | B4 | 98.742 | B3 | B2 | H6 | 127.808 | |
B3 | B2 | H9 | 117.275 | B3 | B2 | H10 | 49.445 | |
B4 | B1 | H5 | 127.808 | B4 | B1 | H7 | 117.275 | |
B4 | B1 | H8 | 49.445 | B4 | B2 | H6 | 127.808 | |
B4 | B2 | H9 | 49.445 | B4 | B2 | H10 | 117.275 | |
H5 | B1 | H7 | 111.328 | H5 | B1 | H8 | 111.328 | |
H6 | B2 | H9 | 111.328 | H6 | B2 | H10 | 111.328 | |
H7 | B1 | H8 | 93.815 | H7 | B3 | H10 | 137.857 | |
H7 | B3 | H11 | 95.699 | H7 | B3 | H12 | 104.728 | |
H8 | B4 | H9 | 137.857 | H8 | B4 | H13 | 95.699 | |
H8 | B4 | H14 | 104.728 | H9 | B2 | H10 | 93.815 | |
H9 | B4 | H13 | 95.699 | H9 | B4 | H14 | 104.728 | |
H10 | B3 | H11 | 95.699 | H10 | B3 | H12 | 104.728 | |
H11 | B3 | H12 | 118.965 | H13 | B4 | H14 | 118.965 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | 0.076 | |||
2 | B | 0.076 | |||
3 | B | 0.271 | |||
4 | B | 0.271 | |||
5 | H | -0.155 | |||
6 | H | -0.155 | |||
7 | H | 0.041 | |||
8 | H | 0.041 | |||
9 | H | 0.041 | |||
10 | H | 0.041 | |||
11 | H | -0.133 | |||
12 | H | -0.142 | |||
13 | H | -0.133 | |||
14 | H | -0.142 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.516 | 0.516 | |
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> | 90.755 |
---|---|
(<r2>)1/2 | 9.527 |