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 | -16.656280 |
Energy at 298.15K | -16.667280 |
HF Energy | -16.408190 |
Nuclear repulsion energy | 54.994807 |
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 | 2695 | 2605 | 163.94 | |||
2 | A1 | 2675 | 2585 | 72.72 | |||
3 | A1 | 2570 | 2483 | 74.16 | |||
4 | A1 | 2216 | 2142 | 65.94 | |||
5 | A1 | 1502 | 1452 | 21.44 | |||
6 | A1 | 1155 | 1116 | 12.46 | |||
7 | A1 | 1043 | 1007 | 2.99 | |||
8 | A1 | 872 | 843 | 1.14 | |||
9 | A1 | 800 | 773 | 0.02 | |||
10 | A1 | 721 | 696 | 0.00 | |||
11 | A1 | 560 | 541 | 0.03 | |||
12 | A1 | 244 | 236 | 5.44 | |||
13 | A2 | 2244 | 2168 | 0.00 | |||
14 | A2 | 1417 | 1369 | 0.00 | |||
15 | A2 | 1104 | 1066 | 0.00 | |||
16 | A2 | 1048 | 1012 | 0.00 | |||
17 | A2 | 875 | 845 | 0.00 | |||
18 | A2 | 655 | 633 | 0.00 | |||
19 | A2 | 431 | 417 | 0.00 | |||
20 | B1 | 2681 | 2591 | 49.27 | |||
21 | B1 | 2197 | 2123 | 10.55 | |||
22 | B1 | 1469 | 1419 | 79.33 | |||
23 | B1 | 1126 | 1088 | 1.15 | |||
24 | B1 | 1044 | 1009 | 47.68 | |||
25 | B1 | 915 | 884 | 28.90 | |||
26 | B1 | 779 | 753 | 3.11 | |||
27 | B1 | 567 | 548 | 43.54 | |||
28 | B2 | 2666 | 2576 | 101.49 | |||
29 | B2 | 2566 | 2479 | 121.03 | |||
30 | B2 | 2245 | 2170 | 290.71 | |||
31 | B2 | 1294 | 1250 | 0.65 | |||
32 | B2 | 1134 | 1095 | 40.99 | |||
33 | B2 | 957 | 925 | 1.65 | |||
34 | B2 | 840 | 812 | 97.15 | |||
35 | B2 | 447 | 432 | 11.61 | |||
36 | B2 | 368 | 356 | 0.34 |
A | B | C |
---|---|---|
0.34842 | 0.19632 | 0.17729 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.890 | 0.000 | -0.484 |
B2 | 0.890 | 0.000 | -0.484 |
B3 | 0.000 | 1.446 | 0.416 |
B4 | 0.000 | -1.446 | 0.416 |
H5 | -1.386 | 0.000 | -1.575 |
H6 | 1.386 | 0.000 | -1.575 |
H7 | -1.364 | 0.945 | 0.236 |
H8 | -1.364 | -0.945 | 0.236 |
H9 | 1.364 | -0.945 | 0.236 |
H10 | 1.364 | 0.945 | 0.236 |
H11 | 0.000 | 1.429 | 1.626 |
H12 | 0.000 | 2.491 | -0.186 |
H13 | 0.000 | -1.429 | 1.626 |
H14 | 0.000 | -2.491 | -0.186 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7791 | 1.9219 | 1.9219 | 1.1983 | 2.5234 | 1.2792 | 1.2792 | 2.5477 | 2.5477 | 2.6996 | 2.6617 | 2.6996 | 2.6617 | B2 | 1.7791 | 1.9219 | 1.9219 | 2.5234 | 1.1983 | 2.5477 | 2.5477 | 1.2792 | 1.2792 | 2.6996 | 2.6617 | 2.6996 | 2.6617 | B3 | 1.9219 | 1.9219 | 2.8928 | 2.8242 | 2.8242 | 1.4647 | 2.7590 | 2.7590 | 1.4647 | 1.2103 | 1.2057 | 3.1199 | 3.9831 | B4 | 1.9219 | 1.9219 | 2.8928 | 2.8242 | 2.8242 | 2.7590 | 1.4647 | 1.4647 | 2.7590 | 3.1199 | 3.9831 | 1.2103 | 1.2057 | H5 | 1.1983 | 2.5234 | 2.8242 | 2.8242 | 2.7720 | 2.0424 | 2.0424 | 3.4256 | 3.4256 | 3.7696 | 3.1707 | 3.7696 | 3.1707 | H6 | 2.5234 | 1.1983 | 2.8242 | 2.8242 | 2.7720 | 3.4256 | 3.4256 | 2.0424 | 2.0424 | 3.7696 | 3.1707 | 3.7696 | 3.1707 | H7 | 1.2792 | 2.5477 | 1.4647 | 2.7590 | 2.0424 | 3.4256 | 1.8897 | 3.3191 | 2.7286 | 2.0073 | 2.1047 | 3.0710 | 3.7207 | H8 | 1.2792 | 2.5477 | 2.7590 | 1.4647 | 2.0424 | 3.4256 | 1.8897 | 2.7286 | 3.3191 | 3.0710 | 3.7207 | 2.0073 | 2.1047 | H9 | 2.5477 | 1.2792 | 2.7590 | 1.4647 | 3.4256 | 2.0424 | 3.3191 | 2.7286 | 1.8897 | 3.0710 | 3.7207 | 2.0073 | 2.1047 | H10 | 2.5477 | 1.2792 | 1.4647 | 2.7590 | 3.4256 | 2.0424 | 2.7286 | 3.3191 | 1.8897 | 2.0073 | 2.1047 | 3.0710 | 3.7207 | H11 | 2.6996 | 2.6996 | 1.2103 | 3.1199 | 3.7696 | 3.7696 | 2.0073 | 3.0710 | 3.0710 | 2.0073 | 2.1005 | 2.8585 | 4.3189 | H12 | 2.6617 | 2.6617 | 1.2057 | 3.9831 | 3.1707 | 3.1707 | 2.1047 | 3.7207 | 3.7207 | 2.1047 | 2.1005 | 4.3189 | 4.9818 | H13 | 2.6996 | 2.6996 | 3.1199 | 1.2103 | 3.7696 | 3.7696 | 3.0710 | 2.0073 | 2.0073 | 3.0710 | 2.8585 | 4.3189 | 2.1005 | H14 | 2.6617 | 2.6617 | 3.9831 | 1.2057 | 3.1707 | 3.1707 | 3.7207 | 2.1047 | 2.1047 | 3.7207 | 4.3189 | 4.9818 | 2.1005 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.429 | B1 | B2 | B4 | 62.429 | |
B1 | B2 | H6 | 114.475 | B1 | B2 | H9 | 111.783 | |
B1 | B2 | H10 | 111.783 | B1 | B3 | B2 | 55.143 | |
B1 | B3 | H7 | 41.714 | B1 | B3 | H10 | 96.649 | |
B1 | B3 | H11 | 117.239 | B1 | B3 | H12 | 114.705 | |
B1 | B4 | B2 | 55.143 | B1 | B4 | H8 | 41.714 | |
B1 | B4 | H9 | 96.649 | B1 | B4 | H13 | 117.239 | |
B1 | B4 | H14 | 114.705 | B1 | H7 | B3 | 88.655 | |
B1 | H8 | B4 | 88.655 | B2 | B1 | B3 | 62.429 | |
B2 | B1 | B4 | 62.429 | B2 | B1 | H5 | 114.475 | |
B2 | B1 | H7 | 111.783 | B2 | B1 | H8 | 111.783 | |
B2 | B3 | H7 | 96.649 | B2 | B3 | H10 | 41.714 | |
B2 | B3 | H11 | 117.239 | B2 | B3 | H12 | 114.705 | |
B2 | B4 | H8 | 96.649 | B2 | B4 | H9 | 41.714 | |
B2 | B4 | H13 | 117.239 | B2 | B4 | H14 | 114.705 | |
B2 | H9 | B4 | 88.655 | B2 | H10 | B3 | 88.655 | |
B3 | B1 | B4 | 97.627 | B3 | B1 | H5 | 128.175 | |
B3 | B1 | H7 | 49.631 | B3 | B1 | H8 | 117.647 | |
B3 | B2 | B4 | 97.627 | B3 | B2 | H6 | 128.175 | |
B3 | B2 | H9 | 117.647 | B3 | B2 | H10 | 49.631 | |
B4 | B1 | H5 | 128.175 | B4 | B1 | H7 | 117.647 | |
B4 | B1 | H8 | 49.631 | B4 | B2 | H6 | 128.175 | |
B4 | B2 | H9 | 49.631 | B4 | B2 | H10 | 117.647 | |
H5 | B1 | H7 | 111.006 | H5 | B1 | H8 | 111.006 | |
H6 | B2 | H9 | 111.006 | H6 | B2 | H10 | 111.006 | |
H7 | B1 | H8 | 95.228 | H7 | B3 | H10 | 137.325 | |
H7 | B3 | H11 | 96.791 | H7 | B3 | H12 | 103.599 | |
H8 | B4 | H9 | 137.325 | H8 | B4 | H13 | 96.791 | |
H8 | B4 | H14 | 103.599 | H9 | B2 | H10 | 95.228 | |
H9 | B4 | H13 | 96.791 | H9 | B4 | H14 | 103.599 | |
H10 | B3 | H11 | 96.791 | H10 | B3 | H12 | 103.599 | |
H11 | B3 | H12 | 120.782 | H13 | B4 | H14 | 120.782 |