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 | -105.181238 |
Energy at 298.15K | -105.192414 |
HF Energy | -104.496769 |
Nuclear repulsion energy | 105.119639 |
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 | 2727 | 2609 | ||||
2 | A1 | 2708 | 2591 | ||||
3 | A1 | 2618 | 2505 | ||||
4 | A1 | 2276 | 2178 | ||||
5 | A1 | 1608 | 1538 | ||||
6 | A1 | 1206 | 1154 | ||||
7 | A1 | 1034 | 990 | ||||
8 | A1 | 870 | 833 | ||||
9 | A1 | 819 | 783 | ||||
10 | A1 | 695 | 665 | ||||
11 | A1 | 588 | 562 | ||||
12 | A1 | 231 | 221 | ||||
13 | A2 | 2304 | 2204 | ||||
14 | A2 | 1491 | 1427 | ||||
15 | A2 | 1109 | 1061 | ||||
16 | A2 | 1050 | 1004 | ||||
17 | A2 | 942 | 901 | ||||
18 | A2 | 701 | 671 | ||||
19 | A2 | 419 | 401 | ||||
20 | B1 | 2719 | 2602 | ||||
21 | B1 | 2277 | 2179 | ||||
22 | B1 | 1548 | 1481 | ||||
23 | B1 | 1125 | 1077 | ||||
24 | B1 | 1033 | 988 | ||||
25 | B1 | 945 | 904 | ||||
26 | B1 | 775 | 741 | ||||
27 | B1 | 590 | 565 | ||||
28 | B2 | 2709 | 2592 | ||||
29 | B2 | 2614 | 2502 | ||||
30 | B2 | 2290 | 2191 | ||||
31 | B2 | 1368 | 1309 | ||||
32 | B2 | 1188 | 1137 | ||||
33 | B2 | 955 | 914 | ||||
34 | B2 | 897 | 858 | ||||
35 | B2 | 503 | 481 | ||||
36 | B2 | 365 | 349 |
A | B | C |
---|---|---|
0.37305 | 0.21145 | 0.19067 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.859 | 0.000 | -0.466 |
B2 | 0.859 | 0.000 | -0.466 |
B3 | 0.000 | 1.389 | 0.392 |
B4 | 0.000 | -1.389 | 0.392 |
H5 | -1.358 | 0.000 | -1.532 |
H6 | 1.358 | 0.000 | -1.532 |
H7 | -1.315 | 0.908 | 0.259 |
H8 | -1.315 | -0.908 | 0.259 |
H9 | 1.315 | -0.908 | 0.259 |
H10 | 1.315 | 0.908 | 0.259 |
H11 | 0.000 | 1.398 | 1.580 |
H12 | 0.000 | 2.415 | -0.196 |
H13 | 0.000 | -1.398 | 1.580 |
H14 | 0.000 | -2.415 | -0.196 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7182 | 1.8443 | 1.8443 | 1.1774 | 2.4601 | 1.2482 | 1.2482 | 2.4652 | 2.4652 | 2.6220 | 2.5771 | 2.6220 | 2.5771 | B2 | 1.7182 | 1.8443 | 1.8443 | 2.4601 | 1.1774 | 2.4652 | 2.4652 | 1.2482 | 1.2482 | 2.6220 | 2.5771 | 2.6220 | 2.5771 | B3 | 1.8443 | 1.8443 | 2.7773 | 2.7338 | 2.7338 | 1.4064 | 2.6502 | 2.6502 | 1.4064 | 1.1879 | 1.1826 | 3.0289 | 3.8485 | B4 | 1.8443 | 1.8443 | 2.7773 | 2.7338 | 2.7338 | 2.6502 | 1.4064 | 1.4064 | 2.6502 | 3.0289 | 3.8485 | 1.1879 | 1.1826 | H5 | 1.1774 | 2.4601 | 2.7338 | 2.7338 | 2.7156 | 2.0086 | 2.0086 | 3.3433 | 3.3433 | 3.6716 | 3.0757 | 3.6716 | 3.0757 | H6 | 2.4601 | 1.1774 | 2.7338 | 2.7338 | 2.7156 | 3.3433 | 3.3433 | 2.0086 | 2.0086 | 3.6716 | 3.0757 | 3.6716 | 3.0757 | H7 | 1.2482 | 2.4652 | 1.4064 | 2.6502 | 2.0086 | 3.3433 | 1.8168 | 3.1968 | 2.6304 | 1.9272 | 2.0508 | 2.9652 | 3.6027 | H8 | 1.2482 | 2.4652 | 2.6502 | 1.4064 | 2.0086 | 3.3433 | 1.8168 | 2.6304 | 3.1968 | 2.9652 | 3.6027 | 1.9272 | 2.0508 | H9 | 2.4652 | 1.2482 | 2.6502 | 1.4064 | 3.3433 | 2.0086 | 3.1968 | 2.6304 | 1.8168 | 2.9652 | 3.6027 | 1.9272 | 2.0508 | H10 | 2.4652 | 1.2482 | 1.4064 | 2.6502 | 3.3433 | 2.0086 | 2.6304 | 3.1968 | 1.8168 | 1.9272 | 2.0508 | 2.9652 | 3.6027 | H11 | 2.6220 | 2.6220 | 1.1879 | 3.0289 | 3.6716 | 3.6716 | 1.9272 | 2.9652 | 2.9652 | 1.9272 | 2.0464 | 2.7953 | 4.2057 | H12 | 2.5771 | 2.5771 | 1.1826 | 3.8485 | 3.0757 | 3.0757 | 2.0508 | 3.6027 | 3.6027 | 2.0508 | 2.0464 | 4.2057 | 4.8295 | H13 | 2.6220 | 2.6220 | 3.0289 | 1.1879 | 3.6716 | 3.6716 | 2.9652 | 1.9272 | 1.9272 | 2.9652 | 2.7953 | 4.2057 | 2.0464 | H14 | 2.5771 | 2.5771 | 3.8485 | 1.1826 | 3.0757 | 3.0757 | 3.6027 | 2.0508 | 2.0508 | 3.6027 | 4.2057 | 4.8295 | 2.0464 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.238 | B1 | B2 | B4 | 62.238 | |
B1 | B2 | H6 | 115.060 | B1 | B2 | H9 | 111.434 | |
B1 | B2 | H10 | 111.434 | B1 | B3 | B2 | 55.523 | |
B1 | B3 | H7 | 42.552 | B1 | B3 | H10 | 97.729 | |
B1 | B3 | H11 | 118.075 | B1 | B3 | H12 | 114.971 | |
B1 | B4 | B2 | 55.523 | B1 | B4 | H8 | 42.552 | |
B1 | B4 | H9 | 97.729 | B1 | B4 | H13 | 118.075 | |
B1 | B4 | H14 | 114.971 | B1 | H7 | B3 | 87.806 | |
B1 | H8 | B4 | 87.806 | B2 | B1 | B3 | 62.238 | |
B2 | B1 | B4 | 62.238 | B2 | B1 | H5 | 115.060 | |
B2 | B1 | H7 | 111.434 | B2 | B1 | H8 | 111.434 | |
B2 | B3 | H7 | 97.729 | B2 | B3 | H10 | 42.552 | |
B2 | B3 | H11 | 118.075 | B2 | B3 | H12 | 114.971 | |
B2 | B4 | H8 | 97.729 | B2 | B4 | H9 | 42.552 | |
B2 | B4 | H13 | 118.075 | B2 | B4 | H14 | 114.971 | |
B2 | H9 | B4 | 87.806 | B2 | H10 | B3 | 87.806 | |
B3 | B1 | B4 | 97.687 | B3 | B1 | H5 | 128.203 | |
B3 | B1 | H7 | 49.642 | B3 | B1 | H8 | 116.639 | |
B3 | B2 | B4 | 97.687 | B3 | B2 | H6 | 128.203 | |
B3 | B2 | H9 | 116.639 | B3 | B2 | H10 | 49.642 | |
B4 | B1 | H5 | 128.203 | B4 | B1 | H7 | 116.639 | |
B4 | B1 | H8 | 49.642 | B4 | B2 | H6 | 128.203 | |
B4 | B2 | H9 | 49.642 | B4 | B2 | H10 | 116.639 | |
H5 | B1 | H7 | 111.772 | H5 | B1 | H8 | 111.772 | |
H6 | B2 | H9 | 111.772 | H6 | B2 | H10 | 111.772 | |
H7 | B1 | H8 | 93.403 | H7 | B3 | H10 | 138.496 | |
H7 | B3 | H11 | 95.581 | H7 | B3 | H12 | 104.431 | |
H8 | B4 | H9 | 138.496 | H8 | B4 | H13 | 95.581 | |
H8 | B4 | H14 | 104.431 | H9 | B2 | H10 | 93.403 | |
H9 | B4 | H13 | 95.581 | H9 | B4 | H14 | 104.431 | |
H10 | B3 | H11 | 95.581 | H10 | B3 | H12 | 104.431 | |
H11 | B3 | H12 | 119.375 | H13 | B4 | H14 | 119.375 |