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 | -128.870413 |
Energy at 298.15K | -128.880858 |
HF Energy | -128.870413 |
Nuclear repulsion energy | 137.121402 |
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 | 2671 | 2640 | 22.24 | |||
2 | A1 | 2653 | 2622 | 1.89 | |||
3 | A1 | 2010 | 1986 | 3.07 | |||
4 | A1 | 1109 | 1097 | 4.28 | |||
5 | A1 | 983 | 972 | 0.13 | |||
6 | A1 | 801 | 791 | 1.36 | |||
7 | A1 | 695 | 687 | 1.11 | |||
8 | A2 | 1486 | 1468 | 0.00 | |||
9 | A2 | 862 | 852 | 0.00 | |||
10 | B1 | 1980 | 1957 | 0.00 | |||
11 | B1 | 966 | 955 | 0.00 | |||
12 | B1 | 790 | 781 | 0.00 | |||
13 | B1 | 610 | 603 | 0.00 | |||
14 | B2 | 2639 | 2608 | 0.00 | |||
15 | B2 | 1663 | 1643 | 0.00 | |||
16 | B2 | 779 | 770 | 0.00 | |||
17 | B2 | 736 | 728 | 0.00 | |||
18 | B2 | 501 | 496 | 0.00 | |||
19 | E | 2648 | 2618 | 71.55 | |||
19 | E | 2648 | 2618 | 71.55 | |||
20 | E | 1976 | 1954 | 7.76 | |||
20 | E | 1976 | 1954 | 7.76 | |||
21 | E | 1548 | 1530 | 38.81 | |||
21 | E | 1548 | 1530 | 38.81 | |||
22 | E | 1019 | 1007 | 0.18 | |||
22 | E | 1019 | 1007 | 0.18 | |||
23 | E | 933 | 923 | 2.63 | |||
23 | E | 933 | 923 | 2.63 | |||
24 | E | 892 | 881 | 17.35 | |||
24 | E | 892 | 881 | 17.35 | |||
25 | E | 797 | 788 | 0.00 | |||
25 | E | 797 | 788 | 0.00 | |||
26 | E | 638 | 630 | 5.05 | |||
26 | E | 638 | 630 | 5.05 | |||
27 | E | 597 | 590 | 2.67 | |||
27 | E | 597 | 590 | 2.67 |
A | B | C |
---|---|---|
0.23989 | 0.23989 | 0.16887 |
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 | 2.163 |
B3 | 0.000 | 1.249 | -0.142 |
B4 | 1.249 | 0.000 | -0.142 |
B5 | 0.000 | -1.249 | -0.142 |
B6 | -1.249 | 0.000 | -0.142 |
H7 | 0.000 | 2.433 | -0.005 |
H8 | 2.433 | 0.000 | -0.005 |
H9 | 0.000 | -2.433 | -0.005 |
H10 | -2.433 | 0.000 | -0.005 |
H11 | 0.952 | 0.952 | -1.045 |
H12 | 0.952 | -0.952 | -1.045 |
H13 | -0.952 | -0.952 | -1.045 |
H14 | -0.952 | 0.952 | -1.045 |
B1 | H2 | B3 | B4 | B5 | B6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.1889 | 1.6747 | 1.6747 | 1.6747 | 1.6747 | 2.6228 | 2.6228 | 2.6228 | 2.6228 | 2.4264 | 2.4264 | 2.4264 | 2.4264 | H2 | 1.1889 | 2.6214 | 2.6214 | 2.6214 | 2.6214 | 3.2591 | 3.2591 | 3.2591 | 3.2591 | 3.4787 | 3.4787 | 3.4787 | 3.4787 | B3 | 1.6747 | 2.6214 | 1.7658 | 2.4973 | 1.7658 | 1.1923 | 2.7382 | 3.6843 | 2.7382 | 1.3450 | 2.5616 | 2.5616 | 1.3450 | B4 | 1.6747 | 2.6214 | 1.7658 | 1.7658 | 2.4973 | 2.7382 | 1.1923 | 2.7382 | 3.6843 | 1.3450 | 1.3450 | 2.5616 | 2.5616 | B5 | 1.6747 | 2.6214 | 2.4973 | 1.7658 | 1.7658 | 3.6843 | 2.7382 | 1.1923 | 2.7382 | 2.5616 | 1.3450 | 1.3450 | 2.5616 | B6 | 1.6747 | 2.6214 | 1.7658 | 2.4973 | 1.7658 | 2.7382 | 3.6843 | 2.7382 | 1.1923 | 2.5616 | 2.5616 | 1.3450 | 1.3450 | H7 | 2.6228 | 3.2591 | 1.1923 | 2.7382 | 3.6843 | 2.7382 | 3.4410 | 4.8662 | 3.4410 | 2.0448 | 3.6664 | 3.6664 | 2.0448 | H8 | 2.6228 | 3.2591 | 2.7382 | 1.1923 | 2.7382 | 3.6843 | 3.4410 | 3.4410 | 4.8662 | 2.0448 | 2.0448 | 3.6664 | 3.6664 | H9 | 2.6228 | 3.2591 | 3.6843 | 2.7382 | 1.1923 | 2.7382 | 4.8662 | 3.4410 | 3.4410 | 3.6664 | 2.0448 | 2.0448 | 3.6664 | H10 | 2.6228 | 3.2591 | 2.7382 | 3.6843 | 2.7382 | 1.1923 | 3.4410 | 4.8662 | 3.4410 | 3.6664 | 3.6664 | 2.0448 | 2.0448 | H11 | 2.4264 | 3.4787 | 1.3450 | 1.3450 | 2.5616 | 2.5616 | 2.0448 | 2.0448 | 3.6664 | 3.6664 | 1.9032 | 2.6916 | 1.9032 | H12 | 2.4264 | 3.4787 | 2.5616 | 1.3450 | 1.3450 | 2.5616 | 3.6664 | 2.0448 | 2.0448 | 3.6664 | 1.9032 | 1.9032 | 2.6916 | H13 | 2.4264 | 3.4787 | 2.5616 | 2.5616 | 1.3450 | 1.3450 | 3.6664 | 3.6664 | 2.0448 | 2.0448 | 2.6916 | 1.9032 | 1.9032 | H14 | 2.4264 | 3.4787 | 1.3450 | 2.5616 | 2.5616 | 1.3450 | 2.0448 | 3.6664 | 3.6664 | 2.0448 | 1.9032 | 2.6916 | 1.9032 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B3 | B4 | 58.183 | B1 | B3 | B6 | 58.183 | |
B1 | B3 | H7 | 131.632 | B1 | B3 | H11 | 106.422 | |
B1 | B3 | H14 | 106.422 | B1 | B4 | B3 | 58.183 | |
B1 | B4 | B5 | 58.183 | B1 | B4 | H11 | 106.422 | |
B1 | B4 | H12 | 106.422 | B1 | B5 | B6 | 58.183 | |
B1 | B5 | H9 | 131.632 | B1 | B5 | H12 | 106.422 | |
B1 | B5 | H13 | 106.422 | B1 | B6 | H10 | 131.632 | |
B1 | B6 | H13 | 106.422 | B1 | B6 | H14 | 106.422 | |
B2 | B1 | B3 | 131.790 | B2 | B1 | B4 | 131.790 | |
B2 | B1 | B5 | 131.790 | B2 | B1 | B6 | 131.790 | |
B3 | B1 | B4 | 63.635 | B3 | B1 | B5 | 96.420 | |
B3 | B1 | B6 | 63.635 | B3 | B4 | B5 | 90.000 | |
B3 | B4 | H8 | 134.624 | B3 | B4 | H11 | 48.971 | |
B3 | B4 | H12 | 110.129 | B3 | B6 | B5 | 90.000 | |
B3 | B6 | H10 | 134.624 | B3 | B6 | H13 | 110.129 | |
B3 | B6 | H14 | 48.971 | B3 | H11 | B4 | 82.058 | |
B3 | H14 | B6 | 82.058 | B4 | B1 | B5 | 63.635 | |
B4 | B1 | B6 | 96.420 | B4 | B3 | B6 | 90.000 | |
B4 | B3 | H7 | 134.624 | B4 | B3 | H11 | 48.971 | |
B4 | B3 | H14 | 110.129 | B4 | B5 | B6 | 90.000 | |
B4 | B5 | H9 | 134.624 | B4 | B5 | H12 | 48.971 | |
B4 | B5 | H13 | 110.129 | B4 | H12 | B5 | 82.058 | |
B5 | B1 | B6 | 63.635 | B5 | B4 | H8 | 134.624 | |
B5 | B4 | H11 | 110.129 | B5 | B4 | H12 | 48.971 | |
B5 | B6 | H10 | 134.624 | B5 | B6 | H13 | 48.971 | |
B5 | B6 | H14 | 110.129 | B5 | H13 | B6 | 82.058 | |
B6 | B3 | H7 | 134.624 | B6 | B3 | H11 | 110.129 | |
B6 | B3 | H14 | 48.971 | B6 | B5 | H9 | 134.624 | |
B6 | B5 | H12 | 110.129 | B6 | B5 | H13 | 48.971 | |
H7 | B3 | H11 | 107.235 | H7 | B3 | H14 | 107.235 | |
H8 | B4 | H11 | 107.235 | H8 | B4 | H12 | 107.235 | |
H9 | B5 | H12 | 107.235 | H9 | B5 | H13 | 107.235 | |
H10 | B6 | H13 | 107.235 | H10 | B6 | H14 | 107.235 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.139 | |||
2 | H | -0.012 | |||
3 | B | -0.169 | |||
4 | B | -0.169 | |||
5 | B | -0.169 | |||
6 | B | -0.169 | |||
7 | H | 0.052 | |||
8 | H | 0.052 | |||
9 | H | 0.052 | |||
10 | H | 0.052 | |||
11 | H | 0.155 | |||
12 | H | 0.155 | |||
13 | H | 0.155 | |||
14 | H | 0.155 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -2.360 | 2.360 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.912 | 0.000 | 0.000 |
y | 0.000 | 10.912 | 0.000 |
z | 0.000 | 0.000 | 9.341 |
<r2> | 98.924 |
---|---|
(<r2>)1/2 | 9.946 |