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 | C4V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -128.878475 |
Energy at 298.15K | -128.888924 |
HF Energy | -128.878475 |
Nuclear repulsion energy | 137.248675 |
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 | 2668 | 2647 | 20.81 | |||
2 | A1 | 2651 | 2630 | 2.64 | |||
3 | A1 | 2005 | 1990 | 2.61 | |||
4 | A1 | 1102 | 1094 | 3.31 | |||
5 | A1 | 977 | 969 | 0.11 | |||
6 | A1 | 800 | 794 | 1.48 | |||
7 | A1 | 694 | 689 | 0.75 | |||
8 | A2 | 1490 | 1478 | 0.00 | |||
9 | A2 | 861 | 854 | 0.00 | |||
10 | B1 | 1975 | 1959 | 0.00 | |||
11 | B1 | 963 | 955 | 0.00 | |||
12 | B1 | 788 | 782 | 0.00 | |||
13 | B1 | 608 | 603 | 0.00 | |||
14 | B2 | 2639 | 2618 | 0.00 | |||
15 | B2 | 1667 | 1654 | 0.00 | |||
16 | B2 | 780 | 774 | 0.00 | |||
17 | B2 | 735 | 730 | 0.00 | |||
18 | B2 | 500 | 496 | 0.00 | |||
19 | E | 2648 | 2627 | 66.82 | |||
19 | E | 2648 | 2627 | 66.82 | |||
20 | E | 1972 | 1956 | 6.55 | |||
20 | E | 1972 | 1956 | 6.55 | |||
21 | E | 1552 | 1539 | 37.14 | |||
21 | E | 1552 | 1539 | 37.14 | |||
22 | E | 1012 | 1004 | 0.11 | |||
22 | E | 1012 | 1004 | 0.11 | |||
23 | E | 933 | 926 | 2.86 | |||
23 | E | 933 | 926 | 2.86 | |||
24 | E | 891 | 884 | 18.53 | |||
24 | E | 891 | 884 | 18.53 | |||
25 | E | 795 | 789 | 0.01 | |||
25 | E | 795 | 789 | 0.01 | |||
26 | E | 638 | 633 | 5.31 | |||
26 | E | 638 | 633 | 5.31 | |||
27 | E | 598 | 593 | 2.91 | |||
27 | E | 598 | 593 | 2.91 |
A | B | C |
---|---|---|
0.24031 | 0.24031 | 0.16919 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.974 |
H2 | 0.000 | 0.000 | 2.161 |
B3 | 0.000 | 1.248 | -0.142 |
B4 | 1.248 | 0.000 | -0.142 |
B5 | 0.000 | -1.248 | -0.142 |
B6 | -1.248 | 0.000 | -0.142 |
H7 | 0.000 | 2.430 | -0.006 |
H8 | 2.430 | 0.000 | -0.006 |
H9 | 0.000 | -2.430 | -0.006 |
H10 | -2.430 | 0.000 | -0.006 |
H11 | 0.950 | 0.950 | -1.044 |
H12 | 0.950 | -0.950 | -1.044 |
H13 | -0.950 | -0.950 | -1.044 |
H14 | -0.950 | 0.950 | -1.044 |
B1 | H2 | B3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.1875 | 1.6735 | 1.6735 | 1.6735 | 1.6735 | 2.6205 | 2.6205 | 2.6205 | 2.6205 | 2.4241 | 2.4241 | 2.4241 | 2.4241 | H2 | 1.1875 | 2.6192 | 2.6192 | 2.6192 | 2.6192 | 3.2564 | 3.2564 | 3.2564 | 3.2564 | 3.4755 | 3.4755 | 3.4755 | 3.4755 | B3 | 1.6735 | 2.6192 | 1.7644 | 2.4952 | 1.7644 | 1.1906 | 2.7354 | 3.6806 | 2.7354 | 1.3436 | 2.5586 | 2.5586 | 1.3436 | B4 | 1.6735 | 2.6192 | 1.7644 | 1.7644 | 2.4952 | 2.7354 | 1.1906 | 2.7354 | 3.6806 | 1.3436 | 1.3436 | 2.5586 | 2.5586 | B5 | 1.6735 | 2.6192 | 2.4952 | 1.7644 | 1.7644 | 3.6806 | 2.7354 | 1.1906 | 2.7354 | 2.5586 | 1.3436 | 1.3436 | 2.5586 | B6 | 1.6735 | 2.6192 | 1.7644 | 2.4952 | 1.7644 | 2.7354 | 3.6806 | 2.7354 | 1.1906 | 2.5586 | 2.5586 | 1.3436 | 1.3436 | H7 | 2.6205 | 3.2564 | 1.1906 | 2.7354 | 3.6806 | 2.7354 | 3.4372 | 4.8609 | 3.4372 | 2.0425 | 3.6616 | 3.6616 | 2.0425 | H8 | 2.6205 | 3.2564 | 2.7354 | 1.1906 | 2.7354 | 3.6806 | 3.4372 | 3.4372 | 4.8609 | 2.0425 | 2.0425 | 3.6616 | 3.6616 | H9 | 2.6205 | 3.2564 | 3.6806 | 2.7354 | 1.1906 | 2.7354 | 4.8609 | 3.4372 | 3.4372 | 3.6616 | 2.0425 | 2.0425 | 3.6616 | H10 | 2.6205 | 3.2564 | 2.7354 | 3.6806 | 2.7354 | 1.1906 | 3.4372 | 4.8609 | 3.4372 | 3.6616 | 3.6616 | 2.0425 | 2.0425 | H11 | 2.4241 | 3.4755 | 1.3436 | 1.3436 | 2.5586 | 2.5586 | 2.0425 | 2.0425 | 3.6616 | 3.6616 | 1.9000 | 2.6869 | 1.9000 | H12 | 2.4241 | 3.4755 | 2.5586 | 1.3436 | 1.3436 | 2.5586 | 3.6616 | 2.0425 | 2.0425 | 3.6616 | 1.9000 | 1.9000 | 2.6869 | H13 | 2.4241 | 3.4755 | 2.5586 | 2.5586 | 1.3436 | 1.3436 | 3.6616 | 3.6616 | 2.0425 | 2.0425 | 2.6869 | 1.9000 | 1.9000 | H14 | 2.4241 | 3.4755 | 1.3436 | 2.5586 | 2.5586 | 1.3436 | 2.0425 | 3.6616 | 3.6616 | 2.0425 | 1.9000 | 2.6869 | 1.9000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B3 | B4 | 58.187 | B1 | B3 | B6 | 58.187 | |
B1 | B3 | H7 | 131.657 | B1 | B3 | H11 | 106.408 | |
B1 | B3 | H14 | 106.408 | B1 | B4 | B3 | 58.187 | |
B1 | B4 | B5 | 58.187 | B1 | B4 | H11 | 106.408 | |
B1 | B4 | H12 | 106.408 | B1 | B5 | B6 | 58.187 | |
B1 | B5 | H9 | 131.657 | B1 | B5 | H12 | 106.408 | |
B1 | B5 | H13 | 106.408 | B1 | B6 | H10 | 131.657 | |
B1 | B6 | H13 | 106.408 | B1 | B6 | H14 | 106.408 | |
B2 | B1 | B3 | 131.798 | B2 | B1 | B4 | 131.798 | |
B2 | B1 | B5 | 131.798 | B2 | B1 | B6 | 131.798 | |
B3 | B1 | B4 | 63.626 | B3 | B1 | B5 | 96.405 | |
B3 | B1 | B6 | 63.626 | B3 | B4 | B5 | 90.000 | |
B3 | B4 | H8 | 134.628 | B3 | B4 | H11 | 48.961 | |
B3 | B4 | H12 | 110.078 | B3 | B6 | B5 | 90.000 | |
B3 | B6 | H10 | 134.628 | B3 | B6 | H13 | 110.078 | |
B3 | B6 | H14 | 48.961 | B3 | H11 | B4 | 82.079 | |
B3 | H14 | B6 | 82.079 | B4 | B1 | B5 | 63.626 | |
B4 | B1 | B6 | 96.405 | B4 | B3 | B6 | 90.000 | |
B4 | B3 | H7 | 134.628 | B4 | B3 | H11 | 48.961 | |
B4 | B3 | H14 | 110.078 | B4 | B5 | B6 | 90.000 | |
B4 | B5 | H9 | 134.628 | B4 | B5 | H12 | 48.961 | |
B4 | B5 | H13 | 110.078 | B4 | H12 | B5 | 82.079 | |
B5 | B1 | B6 | 63.626 | B5 | B4 | H8 | 134.628 | |
B5 | B4 | H11 | 110.078 | B5 | B4 | H12 | 48.961 | |
B5 | B6 | H10 | 134.628 | B5 | B6 | H13 | 48.961 | |
B5 | B6 | H14 | 110.078 | B5 | H13 | B6 | 82.079 | |
B6 | B3 | H7 | 134.628 | B6 | B3 | H11 | 110.078 | |
B6 | B3 | H14 | 48.961 | B6 | B5 | H9 | 134.628 | |
B6 | B5 | H12 | 110.078 | B6 | B5 | H13 | 48.961 | |
H7 | B3 | H11 | 107.255 | H7 | B3 | H14 | 107.255 | |
H8 | B4 | H11 | 107.255 | H8 | B4 | H12 | 107.255 | |
H9 | B5 | H12 | 107.255 | H9 | B5 | H13 | 107.255 | |
H10 | B6 | H13 | 107.255 | H10 | B6 | H14 | 107.255 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.599 | |||
2 | H | 0.032 | |||
3 | B | 0.327 | |||
4 | B | 0.327 | |||
5 | B | 0.327 | |||
6 | B | 0.327 | |||
7 | H | -0.015 | |||
8 | H | -0.015 | |||
9 | H | -0.015 | |||
10 | H | -0.015 | |||
11 | H | -0.170 | |||
12 | H | -0.170 | |||
13 | H | -0.170 | |||
14 | H | -0.170 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.312 | 2.312 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.088 | 0.000 | 0.000 |
y | 0.000 | 11.088 | 0.000 |
z | 0.000 | 0.000 | 9.555 |
<r2> | 98.725 |
---|---|
(<r2>)1/2 | 9.936 |