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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -105.431144 |
Energy at 298.15K | -105.442164 |
HF Energy | -105.431144 |
Nuclear repulsion energy | 104.604155 |
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 | 2696 | 2606 | 91.06 | |||
2 | A1 | 2674 | 2584 | 33.66 | |||
3 | A1 | 2590 | 2504 | 50.50 | |||
4 | A1 | 2227 | 2152 | 11.87 | |||
5 | A1 | 1571 | 1519 | 7.11 | |||
6 | A1 | 1182 | 1142 | 9.01 | |||
7 | A1 | 999 | 965 | 5.33 | |||
8 | A1 | 856 | 828 | 0.00 | |||
9 | A1 | 802 | 776 | 1.01 | |||
10 | A1 | 676 | 653 | 0.05 | |||
11 | A1 | 560 | 541 | 0.08 | |||
12 | A1 | 215 | 207 | 7.91 | |||
13 | A2 | 2254 | 2179 | 0.00 | |||
14 | A2 | 1462 | 1414 | 0.00 | |||
15 | A2 | 1080 | 1044 | 0.00 | |||
16 | A2 | 1034 | 1000 | 0.00 | |||
17 | A2 | 914 | 883 | 0.00 | |||
18 | A2 | 679 | 656 | 0.00 | |||
19 | A2 | 420 | 406 | 0.00 | |||
20 | B1 | 2688 | 2598 | 32.88 | |||
21 | B1 | 2233 | 2159 | 11.59 | |||
22 | B1 | 1530 | 1479 | 35.78 | |||
23 | B1 | 1098 | 1061 | 16.63 | |||
24 | B1 | 1005 | 971 | 50.06 | |||
25 | B1 | 918 | 887 | 13.72 | |||
26 | B1 | 764 | 738 | 1.12 | |||
27 | B1 | 569 | 550 | 17.85 | |||
28 | B2 | 2675 | 2586 | 76.78 | |||
29 | B2 | 2586 | 2500 | 75.08 | |||
30 | B2 | 2241 | 2166 | 118.34 | |||
31 | B2 | 1327 | 1283 | 6.39 | |||
32 | B2 | 1165 | 1126 | 34.16 | |||
33 | B2 | 942 | 911 | 22.23 | |||
34 | B2 | 885 | 856 | 28.86 | |||
35 | B2 | 480 | 464 | 9.66 | |||
36 | B2 | 361 | 349 | 1.50 |
A | B | C |
---|---|---|
0.37461 | 0.20750 | 0.18691 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.858 | 0.000 | -0.460 |
B2 | 0.858 | 0.000 | -0.460 |
B3 | 0.000 | 1.409 | 0.388 |
B4 | 0.000 | -1.409 | 0.388 |
H5 | -1.371 | 0.000 | -1.523 |
H6 | 1.371 | 0.000 | -1.523 |
H7 | -1.315 | 0.917 | 0.264 |
H8 | -1.315 | -0.917 | 0.264 |
H9 | 1.315 | -0.917 | 0.264 |
H10 | 1.315 | 0.917 | 0.264 |
H11 | 0.000 | 1.453 | 1.577 |
H12 | 0.000 | 2.425 | -0.222 |
H13 | 0.000 | -1.453 | 1.577 |
H14 | 0.000 | -2.425 | -0.222 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7166 | 1.8548 | 1.8548 | 1.1800 | 2.4694 | 1.2546 | 1.2546 | 2.4673 | 2.4673 | 2.6457 | 2.5839 | 2.6457 | 2.5839 | B2 | 1.7166 | 1.8548 | 1.8548 | 2.4694 | 1.1800 | 2.4673 | 2.4673 | 1.2546 | 1.2546 | 2.6457 | 2.5839 | 2.6457 | 2.5839 | B3 | 1.8548 | 1.8548 | 2.8179 | 2.7412 | 2.7412 | 1.4091 | 2.6746 | 2.6746 | 1.4091 | 1.1905 | 1.1852 | 3.0997 | 3.8826 | B4 | 1.8548 | 1.8548 | 2.8179 | 2.7412 | 2.7412 | 2.6746 | 1.4091 | 1.4091 | 2.6746 | 3.0997 | 3.8826 | 1.1905 | 1.1852 | H5 | 1.1800 | 2.4694 | 2.7412 | 2.7412 | 2.7411 | 2.0098 | 2.0098 | 3.3535 | 3.3535 | 3.6882 | 3.0749 | 3.6882 | 3.0749 | H6 | 2.4694 | 1.1800 | 2.7412 | 2.7412 | 2.7411 | 3.3535 | 3.3535 | 2.0098 | 2.0098 | 3.6882 | 3.0749 | 3.6882 | 3.0749 | H7 | 1.2546 | 2.4673 | 1.4091 | 2.6746 | 2.0098 | 3.3535 | 1.8340 | 3.2058 | 2.6293 | 1.9338 | 2.0592 | 3.0118 | 3.6245 | H8 | 1.2546 | 2.4673 | 2.6746 | 1.4091 | 2.0098 | 3.3535 | 1.8340 | 2.6293 | 3.2058 | 3.0118 | 3.6245 | 1.9338 | 2.0592 | H9 | 2.4673 | 1.2546 | 2.6746 | 1.4091 | 3.3535 | 2.0098 | 3.2058 | 2.6293 | 1.8340 | 3.0118 | 3.6245 | 1.9338 | 2.0592 | H10 | 2.4673 | 1.2546 | 1.4091 | 2.6746 | 3.3535 | 2.0098 | 2.6293 | 3.2058 | 1.8340 | 1.9338 | 2.0592 | 3.0118 | 3.6245 | H11 | 2.6457 | 2.6457 | 1.1905 | 3.0997 | 3.6882 | 3.6882 | 1.9338 | 3.0118 | 3.0118 | 1.9338 | 2.0449 | 2.9068 | 4.2758 | H12 | 2.5839 | 2.5839 | 1.1852 | 3.8826 | 3.0749 | 3.0749 | 2.0592 | 3.6245 | 3.6245 | 2.0592 | 2.0449 | 4.2758 | 4.8510 | H13 | 2.6457 | 2.6457 | 3.0997 | 1.1905 | 3.6882 | 3.6882 | 3.0118 | 1.9338 | 1.9338 | 3.0118 | 2.9068 | 4.2758 | 2.0449 | H14 | 2.5839 | 2.5839 | 3.8826 | 1.1852 | 3.0749 | 3.0749 | 3.6245 | 2.0592 | 2.0592 | 3.6245 | 4.2758 | 4.8510 | 2.0449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.436 | B1 | B2 | B4 | 62.436 | |
B1 | B2 | H6 | 115.728 | B1 | B2 | H9 | 111.330 | |
B1 | B2 | H10 | 111.330 | B1 | B3 | B2 | 55.128 | |
B1 | B3 | H7 | 42.533 | B1 | B3 | H10 | 97.271 | |
B1 | B3 | H11 | 119.016 | B1 | B3 | H12 | 114.617 | |
B1 | B4 | B2 | 55.128 | B1 | B4 | H8 | 42.533 | |
B1 | B4 | H9 | 97.271 | B1 | B4 | H13 | 119.016 | |
B1 | B4 | H14 | 114.617 | B1 | H7 | B3 | 88.069 | |
B1 | H8 | B4 | 88.069 | B2 | B1 | B3 | 62.436 | |
B2 | B1 | B4 | 62.436 | B2 | B1 | H5 | 115.728 | |
B2 | B1 | H7 | 111.330 | B2 | B1 | H8 | 111.330 | |
B2 | B3 | H7 | 97.271 | B2 | B3 | H10 | 42.533 | |
B2 | B3 | H11 | 119.016 | B2 | B3 | H12 | 114.617 | |
B2 | B4 | H8 | 97.271 | B2 | B4 | H9 | 42.533 | |
B2 | B4 | H13 | 119.016 | B2 | B4 | H14 | 114.617 | |
B2 | H9 | B4 | 88.069 | B2 | H10 | B3 | 88.069 | |
B3 | B1 | B4 | 98.860 | B3 | B1 | H5 | 127.777 | |
B3 | B1 | H7 | 49.398 | B3 | B1 | H8 | 117.364 | |
B3 | B2 | B4 | 98.860 | B3 | B2 | H6 | 127.777 | |
B3 | B2 | H9 | 117.364 | B3 | B2 | H10 | 49.398 | |
B4 | B1 | H5 | 127.777 | B4 | B1 | H7 | 117.364 | |
B4 | B1 | H8 | 49.398 | B4 | B2 | H6 | 127.777 | |
B4 | B2 | H9 | 49.398 | B4 | B2 | H10 | 117.364 | |
H5 | B1 | H7 | 111.241 | H5 | B1 | H8 | 111.241 | |
H6 | B2 | H9 | 111.241 | H6 | B2 | H10 | 111.241 | |
H7 | B1 | H8 | 93.929 | H7 | B3 | H10 | 137.812 | |
H7 | B3 | H11 | 95.764 | H7 | B3 | H12 | 104.742 | |
H8 | B4 | H9 | 137.812 | H8 | B4 | H13 | 95.764 | |
H8 | B4 | H14 | 104.742 | H9 | B2 | H10 | 93.929 | |
H9 | B4 | H13 | 95.764 | H9 | B4 | H14 | 104.742 | |
H10 | B3 | H11 | 95.764 | H10 | B3 | H12 | 104.742 | |
H11 | B3 | H12 | 118.802 | H13 | B4 | H14 | 118.802 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | B | -0.183 | |||
2 | B | -0.183 | |||
3 | B | -0.260 | |||
4 | B | -0.260 | |||
5 | H | 0.062 | |||
6 | H | 0.062 | |||
7 | H | 0.118 | |||
8 | H | 0.118 | |||
9 | H | 0.118 | |||
10 | H | 0.118 | |||
11 | H | 0.084 | |||
12 | H | 0.060 | |||
13 | H | 0.084 | |||
14 | H | 0.060 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.540 | 0.540 | |
CHELPG | ||||
AIM | ||||
ESP |
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