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 | -435.959115 |
Energy at 298.15K | -435.966052 |
HF Energy | -434.339669 |
Nuclear repulsion energy | 412.907549 |
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 | 3264 | 3106 | 5.43 | |||
2 | A1 | 3242 | 3085 | 3.83 | |||
3 | A1 | 3220 | 3063 | 0.25 | |||
4 | A1 | 1636 | 1557 | 0.10 | |||
5 | A1 | 1512 | 1439 | 3.16 | |||
6 | A1 | 1395 | 1328 | 154.54 | |||
7 | A1 | 1196 | 1138 | 1.24 | |||
8 | A1 | 1138 | 1083 | 8.34 | |||
9 | A1 | 1043 | 993 | 6.65 | |||
10 | A1 | 1012 | 963 | 0.49 | |||
11 | A1 | 863 | 821 | 36.00 | |||
12 | A1 | 689 | 656 | 11.95 | |||
13 | A1 | 399 | 379 | 1.95 | |||
14 | A2 | 968 | 921 | 0.00 | |||
15 | A2 | 849 | 807 | 0.00 | |||
16 | A2 | 410 | 390 | 0.00 | |||
17 | A2 | 28 | 27 | 0.00 | |||
18 | B1 | 959 | 913 | 0.24 | |||
19 | B1 | 914 | 870 | 2.26 | |||
20 | B1 | 787 | 749 | 27.14 | |||
21 | B1 | 709 | 675 | 71.65 | |||
22 | B1 | 598 | 569 | 0.44 | |||
23 | B1 | 438 | 417 | 0.56 | |||
24 | B1 | 169 | 161 | 0.61 | |||
25 | B2 | 3264 | 3106 | 1.41 | |||
26 | B2 | 3232 | 3075 | 6.29 | |||
27 | B2 | 1752 | 1667 | 111.32 | |||
28 | B2 | 1650 | 1570 | 14.28 | |||
29 | B2 | 1489 | 1417 | 2.92 | |||
30 | B2 | 1477 | 1405 | 5.11 | |||
31 | B2 | 1324 | 1260 | 0.28 | |||
32 | B2 | 1184 | 1126 | 0.00 | |||
33 | B2 | 1098 | 1045 | 6.46 | |||
34 | B2 | 613 | 583 | 0.00 | |||
35 | B2 | 523 | 497 | 0.45 | |||
36 | B2 | 256 | 243 | 0.65 |
A | B | C |
---|---|---|
0.13273 | 0.04310 | 0.03253 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.242 |
C2 | 0.000 | 1.218 | -0.424 |
C3 | 0.000 | 1.207 | -1.815 |
C4 | 0.000 | 0.000 | -2.512 |
C5 | 0.000 | -1.207 | -1.815 |
C6 | 0.000 | -1.218 | -0.424 |
N7 | 0.000 | 0.000 | 1.712 |
O8 | 0.000 | -1.090 | 2.282 |
O9 | 0.000 | 1.090 | 2.282 |
H10 | 0.000 | 2.136 | 0.142 |
H11 | 0.000 | 2.143 | -2.354 |
H12 | 0.000 | 0.000 | -3.593 |
H13 | 0.000 | -2.143 | -2.354 |
H14 | 0.000 | -2.136 | 0.142 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | O8 | O9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3881 | 2.3853 | 2.7543 | 2.3853 | 1.3881 | 1.4691 | 2.3127 | 2.3127 | 2.1386 | 3.3670 | 3.8351 | 3.3670 | 2.1386 | C2 | 1.3881 | 1.3914 | 2.4173 | 2.7955 | 2.4357 | 2.4581 | 3.5563 | 2.7089 | 1.0784 | 2.1409 | 3.3949 | 3.8762 | 3.4013 | C3 | 2.3853 | 1.3914 | 1.3935 | 2.4136 | 2.7955 | 3.7274 | 4.6970 | 4.0989 | 2.1662 | 1.0807 | 2.1485 | 3.3933 | 3.8735 | C4 | 2.7543 | 2.4173 | 1.3935 | 1.3935 | 2.4173 | 4.2234 | 4.9164 | 4.9164 | 3.4065 | 2.1492 | 1.0808 | 2.1492 | 3.4065 | C5 | 2.3853 | 2.7955 | 2.4136 | 1.3935 | 1.3914 | 3.7274 | 4.0989 | 4.6970 | 3.8735 | 3.3933 | 2.1485 | 1.0807 | 2.1662 | C6 | 1.3881 | 2.4357 | 2.7955 | 2.4173 | 1.3914 | 2.4581 | 2.7089 | 3.5563 | 3.4013 | 3.8762 | 3.3949 | 2.1409 | 1.0784 | N7 | 1.4691 | 2.4581 | 3.7274 | 4.2234 | 3.7274 | 2.4581 | 1.2302 | 1.2302 | 2.6511 | 4.5962 | 5.3042 | 4.5962 | 2.6511 | O8 | 2.3127 | 3.5563 | 4.6970 | 4.9164 | 4.0989 | 2.7089 | 1.2302 | 2.1797 | 3.8717 | 5.6525 | 5.9751 | 4.7546 | 2.3826 | O9 | 2.3127 | 2.7089 | 4.0989 | 4.9164 | 4.6970 | 3.5563 | 1.2302 | 2.1797 | 2.3826 | 4.7546 | 5.9751 | 5.6525 | 3.8717 | H10 | 2.1386 | 1.0784 | 2.1662 | 3.4065 | 3.8735 | 3.4013 | 2.6511 | 3.8717 | 2.3826 | 2.4958 | 4.3021 | 4.9542 | 4.2724 | H11 | 3.3670 | 2.1409 | 1.0807 | 2.1492 | 3.3933 | 3.8762 | 4.5962 | 5.6525 | 4.7546 | 2.4958 | 2.4755 | 4.2868 | 4.9542 | H12 | 3.8351 | 3.3949 | 2.1485 | 1.0808 | 2.1485 | 3.3949 | 5.3042 | 5.9751 | 5.9751 | 4.3021 | 2.4755 | 2.4755 | 4.3021 | H13 | 3.3670 | 3.8762 | 3.3933 | 2.1492 | 1.0807 | 2.1409 | 4.5962 | 4.7546 | 5.6525 | 4.9542 | 4.2868 | 2.4755 | 2.4958 | H14 | 2.1386 | 3.4013 | 3.8735 | 3.4065 | 2.1662 | 1.0784 | 2.6511 | 2.3826 | 3.8717 | 4.2724 | 4.9542 | 4.3021 | 2.4958 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 118.223 | C1 | C2 | H10 | 119.709 | |
C1 | C6 | C5 | 118.223 | C1 | C6 | H14 | 119.709 | |
C1 | N7 | O8 | 117.636 | C1 | N7 | O9 | 117.636 | |
C2 | C1 | C6 | 122.645 | C2 | C1 | N7 | 118.678 | |
C2 | C3 | C4 | 120.456 | C2 | C3 | H11 | 119.472 | |
C3 | C2 | H10 | 122.068 | C3 | C4 | C5 | 119.998 | |
C3 | C4 | H12 | 120.001 | C4 | C3 | H11 | 120.073 | |
C4 | C5 | C6 | 120.456 | C4 | C5 | H13 | 120.073 | |
C5 | C4 | H12 | 120.001 | C5 | C6 | H14 | 122.068 | |
C6 | C1 | N7 | 118.678 | C6 | C5 | H13 | 119.472 | |
O8 | N7 | O9 | 124.729 |