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 | -104.932079 |
Energy at 298.15K | -104.943308 |
HF Energy | -104.454796 |
Nuclear repulsion energy | 104.673977 |
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 | 2738 | 2633 | ||||
2 | A1 | 2717 | 2613 | ||||
3 | A1 | 2623 | 2523 | ||||
4 | A1 | 2301 | 2212 | ||||
5 | A1 | 1614 | 1552 | ||||
6 | A1 | 1207 | 1161 | ||||
7 | A1 | 1057 | 1017 | ||||
8 | A1 | 888 | 854 | ||||
9 | A1 | 833 | 801 | ||||
10 | A1 | 714 | 686 | ||||
11 | A1 | 598 | 575 | ||||
12 | A1 | 240 | 231 | ||||
13 | A2 | 2338 | 2249 | ||||
14 | A2 | 1511 | 1453 | ||||
15 | A2 | 1128 | 1084 | ||||
16 | A2 | 1052 | 1011 | ||||
17 | A2 | 953 | 916 | ||||
18 | A2 | 708 | 681 | ||||
19 | A2 | 438 | 422 | ||||
20 | B1 | 2731 | 2626 | ||||
21 | B1 | 2303 | 2215 | ||||
22 | B1 | 1567 | 1507 | ||||
23 | B1 | 1149 | 1104 | ||||
24 | B1 | 1045 | 1005 | ||||
25 | B1 | 946 | 910 | ||||
26 | B1 | 790 | 760 | ||||
27 | B1 | 602 | 579 | ||||
28 | B2 | 2718 | 2614 | ||||
29 | B2 | 2621 | 2520 | ||||
30 | B2 | 2323 | 2234 | ||||
31 | B2 | 1362 | 1310 | ||||
32 | B2 | 1189 | 1143 | ||||
33 | B2 | 975 | 938 | ||||
34 | B2 | 910 | 875 | ||||
35 | B2 | 523 | 503 | ||||
36 | B2 | 383 | 368 |
A | B | C |
---|---|---|
0.37177 | 0.21008 | 0.18916 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | -0.860 | 0.000 | -0.462 |
B2 | 0.860 | 0.000 | -0.462 |
B3 | 0.000 | 1.392 | 0.389 |
B4 | 0.000 | -1.392 | 0.389 |
H5 | -1.364 | 0.000 | -1.539 |
H6 | 1.364 | 0.000 | -1.539 |
H7 | -1.326 | 0.914 | 0.263 |
H8 | -1.326 | -0.914 | 0.263 |
H9 | 1.326 | -0.914 | 0.263 |
H10 | 1.326 | 0.914 | 0.263 |
H11 | 0.000 | 1.423 | 1.589 |
H12 | 0.000 | 2.426 | -0.212 |
H13 | 0.000 | -1.423 | 1.589 |
H14 | 0.000 | -2.426 | -0.212 |
B1 | B2 | B3 | B4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
B1 | 1.7193 | 1.8442 | 1.8442 | 1.1896 | 2.4710 | 1.2563 | 1.2563 | 2.4773 | 2.4773 | 2.6396 | 2.5860 | 2.6396 | 2.5860 | B2 | 1.7193 | 1.8442 | 1.8442 | 2.4710 | 1.1896 | 2.4773 | 2.4773 | 1.2563 | 1.2563 | 2.6396 | 2.5860 | 2.6396 | 2.5860 | B3 | 1.8442 | 1.8442 | 2.7849 | 2.7415 | 2.7415 | 1.4149 | 2.6638 | 2.6638 | 1.4149 | 1.2003 | 1.1953 | 3.0604 | 3.8654 | B4 | 1.8442 | 1.8442 | 2.7849 | 2.7415 | 2.7415 | 2.6638 | 1.4149 | 1.4149 | 2.6638 | 3.0604 | 3.8654 | 1.2003 | 1.1953 | H5 | 1.1896 | 2.4710 | 2.7415 | 2.7415 | 2.7284 | 2.0208 | 2.0208 | 3.3642 | 3.3642 | 3.6969 | 3.0836 | 3.6969 | 3.0836 | H6 | 2.4710 | 1.1896 | 2.7415 | 2.7415 | 2.7284 | 3.3642 | 3.3642 | 2.0208 | 2.0208 | 3.6969 | 3.0836 | 3.6969 | 3.0836 | H7 | 1.2563 | 2.4773 | 1.4149 | 2.6638 | 2.0208 | 3.3642 | 1.8290 | 3.2212 | 2.6516 | 1.9428 | 2.0658 | 2.9965 | 3.6252 | H8 | 1.2563 | 2.4773 | 2.6638 | 1.4149 | 2.0208 | 3.3642 | 1.8290 | 2.6516 | 3.2212 | 2.9965 | 3.6252 | 1.9428 | 2.0658 | H9 | 2.4773 | 1.2563 | 2.6638 | 1.4149 | 3.3642 | 2.0208 | 3.2212 | 2.6516 | 1.8290 | 2.9965 | 3.6252 | 1.9428 | 2.0658 | H10 | 2.4773 | 1.2563 | 1.4149 | 2.6638 | 3.3642 | 2.0208 | 2.6516 | 3.2212 | 1.8290 | 1.9428 | 2.0658 | 2.9965 | 3.6252 | H11 | 2.6396 | 2.6396 | 1.2003 | 3.0604 | 3.6969 | 3.6969 | 1.9428 | 2.9965 | 2.9965 | 1.9428 | 2.0609 | 2.8457 | 4.2491 | H12 | 2.5860 | 2.5860 | 1.1953 | 3.8654 | 3.0836 | 3.0836 | 2.0658 | 3.6252 | 3.6252 | 2.0658 | 2.0609 | 4.2491 | 4.8521 | H13 | 2.6396 | 2.6396 | 3.0604 | 1.2003 | 3.6969 | 3.6969 | 2.9965 | 1.9428 | 1.9428 | 2.9965 | 2.8457 | 4.2491 | 2.0609 | H14 | 2.5860 | 2.5860 | 3.8654 | 1.1953 | 3.0836 | 3.0836 | 3.6252 | 2.0658 | 2.0658 | 3.6252 | 4.2491 | 4.8521 | 2.0609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | B3 | 62.217 | B1 | B2 | B4 | 62.217 | |
B1 | B2 | H6 | 115.096 | B1 | B2 | H9 | 111.780 | |
B1 | B2 | H10 | 111.780 | B1 | B3 | B2 | 55.567 | |
B1 | B3 | H7 | 42.869 | B1 | B3 | H10 | 98.083 | |
B1 | B3 | H11 | 118.690 | B1 | B3 | H12 | 114.916 | |
B1 | B4 | B2 | 55.567 | B1 | B4 | H8 | 42.869 | |
B1 | B4 | H9 | 98.083 | B1 | B4 | H13 | 118.690 | |
B1 | B4 | H14 | 114.916 | B1 | H7 | B3 | 87.112 | |
B1 | H8 | B4 | 87.112 | B2 | B1 | B3 | 62.217 | |
B2 | B1 | B4 | 62.217 | B2 | B1 | H5 | 115.096 | |
B2 | B1 | H7 | 111.780 | B2 | B1 | H8 | 111.780 | |
B2 | B3 | H7 | 98.083 | B2 | B3 | H10 | 42.869 | |
B2 | B3 | H11 | 118.690 | B2 | B3 | H12 | 114.916 | |
B2 | B4 | H8 | 98.083 | B2 | B4 | H9 | 42.869 | |
B2 | B4 | H13 | 118.690 | B2 | B4 | H14 | 114.916 | |
B2 | H9 | B4 | 87.112 | B2 | H10 | B3 | 87.112 | |
B3 | B1 | B4 | 98.059 | B3 | B1 | H5 | 127.973 | |
B3 | B1 | H7 | 50.019 | B3 | B1 | H8 | 117.176 | |
B3 | B2 | B4 | 98.059 | B3 | B2 | H6 | 127.973 | |
B3 | B2 | H9 | 117.176 | B3 | B2 | H10 | 50.019 | |
B4 | B1 | H5 | 127.973 | B4 | B1 | H7 | 117.176 | |
B4 | B1 | H8 | 50.019 | B4 | B2 | H6 | 127.973 | |
B4 | B2 | H9 | 50.019 | B4 | B2 | H10 | 117.176 | |
H5 | B1 | H7 | 111.393 | H5 | B1 | H8 | 111.393 | |
H6 | B2 | H9 | 111.393 | H6 | B2 | H10 | 111.393 | |
H7 | B1 | H8 | 93.428 | H7 | B3 | H10 | 139.103 | |
H7 | B3 | H11 | 95.603 | H7 | B3 | H12 | 104.321 | |
H8 | B4 | H9 | 139.103 | H8 | B4 | H13 | 95.603 | |
H8 | B4 | H14 | 104.321 | H9 | B2 | H10 | 93.428 | |
H9 | B4 | H13 | 95.603 | H9 | B4 | H14 | 104.321 | |
H10 | B3 | H11 | 95.603 | H10 | B3 | H12 | 104.321 | |
H11 | B3 | H12 | 118.700 | H13 | B4 | H14 | 118.700 |