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 | -128.622060 |
Energy at 298.15K | -128.632747 |
HF Energy | -128.622060 |
Nuclear repulsion energy | 135.463247 |
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 | 2804 | 2548 | 10.60 | |||
2 | A1 | 2771 | 2518 | 68.89 | |||
3 | A1 | 2056 | 1869 | 42.48 | |||
4 | A1 | 1260 | 1145 | 3.42 | |||
5 | A1 | 1074 | 976 | 1.07 | |||
6 | A1 | 849 | 771 | 3.11 | |||
7 | A1 | 748 | 680 | 0.54 | |||
8 | A2 | 1493 | 1356 | 0.00 | |||
9 | A2 | 853 | 775 | 0.00 | |||
10 | B1 | 1991 | 1809 | 0.00 | |||
11 | B1 | 1125 | 1023 | 0.00 | |||
12 | B1 | 768 | 698 | 0.00 | |||
13 | B1 | 640 | 581 | 0.00 | |||
14 | B2 | 2783 | 2529 | 0.00 | |||
15 | B2 | 1791 | 1627 | 0.00 | |||
16 | B2 | 869 | 789 | 0.00 | |||
17 | B2 | 730 | 663 | 0.00 | |||
18 | B2 | 483 | 439 | 0.00 | |||
19 | E | 2791 | 2536 | 161.02 | |||
19 | E | 2791 | 2536 | 161.01 | |||
20 | E | 2001 | 1818 | 53.33 | |||
20 | E | 2001 | 1818 | 53.33 | |||
21 | E | 1635 | 1486 | 165.86 | |||
21 | E | 1635 | 1486 | 165.86 | |||
22 | E | 1167 | 1061 | 17.55 | |||
22 | E | 1167 | 1061 | 17.55 | |||
23 | E | 1008 | 915 | 15.60 | |||
23 | E | 1008 | 915 | 15.60 | |||
24 | E | 970 | 881 | 46.03 | |||
24 | E | 970 | 881 | 46.03 | |||
25 | E | 816 | 741 | 0.42 | |||
25 | E | 816 | 741 | 0.42 | |||
26 | E | 667 | 606 | 40.28 | |||
26 | E | 667 | 606 | 40.28 | |||
27 | E | 580 | 527 | 1.93 | |||
27 | E | 580 | 527 | 1.93 |
A | B | C |
---|---|---|
0.23351 | 0.23351 | 0.16241 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.976 |
H2 | 0.000 | 0.000 | 2.154 |
B3 | 0.000 | 1.280 | -0.144 |
B4 | 1.280 | 0.000 | -0.144 |
B5 | 0.000 | -1.280 | -0.144 |
B6 | -1.280 | 0.000 | -0.144 |
H7 | 0.000 | 2.448 | -0.004 |
H8 | 2.448 | 0.000 | -0.004 |
H9 | 0.000 | -2.448 | -0.004 |
H10 | -2.448 | 0.000 | -0.004 |
H11 | 0.960 | 0.960 | -1.032 |
H12 | 0.960 | -0.960 | -1.032 |
H13 | -0.960 | -0.960 | -1.032 |
H14 | -0.960 | 0.960 | -1.032 |
B1 | H2 | B3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.1775 | 1.7016 | 1.7016 | 1.7016 | 1.7016 | 2.6372 | 2.6372 | 2.6372 | 2.6372 | 2.4245 | 2.4245 | 2.4245 | 2.4245 | H2 | 1.1775 | 2.6308 | 2.6308 | 2.6308 | 2.6308 | 3.2635 | 3.2635 | 3.2635 | 3.2635 | 3.4633 | 3.4633 | 3.4633 | 3.4633 | B3 | 1.7016 | 2.6308 | 1.8108 | 2.5608 | 1.8108 | 1.1763 | 2.7665 | 3.7313 | 2.7665 | 1.3464 | 2.5943 | 2.5943 | 1.3464 | B4 | 1.7016 | 2.6308 | 1.8108 | 1.8108 | 2.5608 | 2.7665 | 1.1763 | 2.7665 | 3.7313 | 1.3464 | 1.3464 | 2.5943 | 2.5943 | B5 | 1.7016 | 2.6308 | 2.5608 | 1.8108 | 1.8108 | 3.7313 | 2.7665 | 1.1763 | 2.7665 | 2.5943 | 1.3464 | 1.3464 | 2.5943 | B6 | 1.7016 | 2.6308 | 1.8108 | 2.5608 | 1.8108 | 2.7665 | 3.7313 | 2.7665 | 1.1763 | 2.5943 | 2.5943 | 1.3464 | 1.3464 | H7 | 2.6372 | 3.2635 | 1.1763 | 2.7665 | 3.7313 | 2.7665 | 3.4624 | 4.8966 | 3.4624 | 2.0479 | 3.6874 | 3.6874 | 2.0479 | H8 | 2.6372 | 3.2635 | 2.7665 | 1.1763 | 2.7665 | 3.7313 | 3.4624 | 3.4624 | 4.8966 | 2.0479 | 2.0479 | 3.6874 | 3.6874 | H9 | 2.6372 | 3.2635 | 3.7313 | 2.7665 | 1.1763 | 2.7665 | 4.8966 | 3.4624 | 3.4624 | 3.6874 | 2.0479 | 2.0479 | 3.6874 | H10 | 2.6372 | 3.2635 | 2.7665 | 3.7313 | 2.7665 | 1.1763 | 3.4624 | 4.8966 | 3.4624 | 3.6874 | 3.6874 | 2.0479 | 2.0479 | H11 | 2.4245 | 3.4633 | 1.3464 | 1.3464 | 2.5943 | 2.5943 | 2.0479 | 2.0479 | 3.6874 | 3.6874 | 1.9204 | 2.7158 | 1.9204 | H12 | 2.4245 | 3.4633 | 2.5943 | 1.3464 | 1.3464 | 2.5943 | 3.6874 | 2.0479 | 2.0479 | 3.6874 | 1.9204 | 1.9204 | 2.7158 | H13 | 2.4245 | 3.4633 | 2.5943 | 2.5943 | 1.3464 | 1.3464 | 3.6874 | 3.6874 | 2.0479 | 2.0479 | 2.7158 | 1.9204 | 1.9204 | H14 | 2.4245 | 3.4633 | 1.3464 | 2.5943 | 2.5943 | 1.3464 | 2.0479 | 3.6874 | 3.6874 | 2.0479 | 1.9204 | 2.7158 | 1.9204 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B3 | B4 | 57.854 | B1 | B3 | B6 | 57.854 | |
B1 | B3 | H7 | 131.949 | B1 | B3 | H11 | 104.793 | |
B1 | B3 | H14 | 104.793 | B1 | B4 | B3 | 57.854 | |
B1 | B4 | B5 | 57.854 | B1 | B4 | H11 | 104.793 | |
B1 | B4 | H12 | 104.793 | B1 | B5 | B6 | 57.854 | |
B1 | B5 | H9 | 131.949 | B1 | B5 | H12 | 104.793 | |
B1 | B5 | H13 | 104.793 | B1 | B6 | H10 | 131.949 | |
B1 | B6 | H13 | 104.793 | B1 | B6 | H14 | 104.793 | |
B2 | B1 | B3 | 131.194 | B2 | B1 | B4 | 131.194 | |
B2 | B1 | B5 | 131.194 | B2 | B1 | B6 | 131.194 | |
B3 | B1 | B4 | 64.293 | B3 | B1 | B5 | 97.611 | |
B3 | B1 | B6 | 64.293 | B3 | B4 | B5 | 90.000 | |
B3 | B4 | H8 | 134.592 | B3 | B4 | H11 | 47.743 | |
B3 | B4 | H12 | 109.640 | B3 | B6 | B5 | 90.000 | |
B3 | B6 | H10 | 134.592 | B3 | B6 | H13 | 109.640 | |
B3 | B6 | H14 | 47.743 | B3 | H11 | B4 | 84.515 | |
B3 | H14 | B6 | 84.515 | B4 | B1 | B5 | 64.293 | |
B4 | B1 | B6 | 97.611 | B4 | B3 | B6 | 90.000 | |
B4 | B3 | H7 | 134.592 | B4 | B3 | H11 | 47.743 | |
B4 | B3 | H14 | 109.640 | B4 | B5 | B6 | 90.000 | |
B4 | B5 | H9 | 134.592 | B4 | B5 | H12 | 47.743 | |
B4 | B5 | H13 | 109.640 | B4 | H12 | B5 | 84.515 | |
B5 | B1 | B6 | 64.293 | B5 | B4 | H8 | 134.592 | |
B5 | B4 | H11 | 109.640 | B5 | B4 | H12 | 47.743 | |
B5 | B6 | H10 | 134.592 | B5 | B6 | H13 | 47.743 | |
B5 | B6 | H14 | 109.640 | B5 | H13 | B6 | 84.515 | |
B6 | B3 | H7 | 134.592 | B6 | B3 | H11 | 109.640 | |
B6 | B3 | H14 | 47.743 | B6 | B5 | H9 | 134.592 | |
B6 | B5 | H12 | 109.640 | B6 | B5 | H13 | 47.743 | |
H7 | B3 | H11 | 108.353 | H7 | B3 | H14 | 108.353 | |
H8 | B4 | H11 | 108.353 | H8 | B4 | H12 | 108.353 | |
H9 | B5 | H12 | 108.353 | H9 | B5 | H13 | 108.353 | |
H10 | B6 | H13 | 108.353 | H10 | B6 | H14 | 108.353 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.458 | |||
2 | H | 0.211 | |||
3 | B | -0.324 | |||
4 | B | -0.324 | |||
5 | B | -0.324 | |||
6 | B | -0.324 | |||
7 | H | 0.230 | |||
8 | H | 0.230 | |||
9 | H | 0.230 | |||
10 | H | 0.230 | |||
11 | H | 0.156 | |||
12 | H | 0.156 | |||
13 | H | 0.156 | |||
14 | H | 0.156 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.323 | 2.323 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.256 | 0.000 | 0.000 |
y | 0.000 | 10.256 | 0.000 |
z | 0.000 | 0.000 | 8.892 |
<r2> | 101.265 |
---|---|
(<r2>)1/2 | 10.063 |