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 | -308.469848 |
Energy at 298.15K | -308.475537 |
HF Energy | -308.469848 |
Nuclear repulsion energy | 313.151422 |
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 | 3236 | 3131 | 8.19 | |||
2 | A1 | 3192 | 3088 | 13.54 | |||
3 | A1 | 3176 | 3073 | 7.29 | |||
4 | A1 | 1692 | 1637 | 1.78 | |||
5 | A1 | 1567 | 1516 | 4.13 | |||
6 | A1 | 1488 | 1439 | 3.55 | |||
7 | A1 | 1441 | 1394 | 7.83 | |||
8 | A1 | 1189 | 1150 | 0.02 | |||
9 | A1 | 1099 | 1063 | 0.14 | |||
10 | A1 | 1068 | 1033 | 0.26 | |||
11 | A1 | 974 | 943 | 5.46 | |||
12 | A1 | 815 | 789 | 0.39 | |||
13 | A1 | 549 | 531 | 0.29 | |||
14 | A2 | 988 | 956 | 0.00 | |||
15 | A2 | 935 | 904 | 0.00 | |||
16 | A2 | 891 | 862 | 0.00 | |||
17 | A2 | 791 | 766 | 0.00 | |||
18 | A2 | 590 | 571 | 0.00 | |||
19 | A2 | 297 | 287 | 0.00 | |||
20 | B1 | 932 | 902 | 7.88 | |||
21 | B1 | 755 | 731 | 110.35 | |||
22 | B1 | 722 | 699 | 2.61 | |||
23 | B1 | 366 | 354 | 3.29 | |||
24 | B1 | 231 | 223 | 12.07 | |||
25 | B2 | 3207 | 3103 | 1.80 | |||
26 | B2 | 3183 | 3080 | 28.42 | |||
27 | B2 | 3165 | 3062 | 0.04 | |||
28 | B2 | 1644 | 1590 | 0.19 | |||
29 | B2 | 1461 | 1414 | 3.45 | |||
30 | B2 | 1309 | 1266 | 3.19 | |||
31 | B2 | 1260 | 1219 | 12.82 | |||
32 | B2 | 1094 | 1058 | 3.23 | |||
33 | B2 | 1058 | 1023 | 0.49 | |||
34 | B2 | 875 | 846 | 0.40 | |||
35 | B2 | 658 | 637 | 0.63 | |||
36 | B2 | 419 | 405 | 4.09 |
A | B | C |
---|---|---|
0.16229 | 0.07347 | 0.05057 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.439 | -0.619 |
C2 | 0.000 | 0.685 | -1.840 |
C3 | 0.000 | -0.685 | -1.840 |
C4 | 0.000 | -1.439 | -0.619 |
C5 | 0.000 | -0.673 | 2.040 |
C6 | 0.000 | 0.673 | 2.040 |
C7 | 0.000 | 0.712 | 0.521 |
C8 | 0.000 | -0.712 | 0.521 |
H9 | 0.000 | 2.521 | -0.645 |
H10 | 0.000 | 1.219 | -2.780 |
H11 | 0.000 | -1.219 | -2.780 |
H12 | 0.000 | -2.521 | -0.645 |
H13 | 0.000 | -1.428 | 2.810 |
H14 | 0.000 | 1.428 | 2.810 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4348 | 2.4496 | 2.8786 | 3.3960 | 2.7675 | 1.3528 | 2.4350 | 1.0817 | 2.1716 | 3.4255 | 3.9600 | 4.4703 | 3.4294 | C2 | 1.4348 | 1.3694 | 2.4496 | 4.1102 | 3.8796 | 2.3612 | 2.7432 | 2.1906 | 1.0814 | 2.1232 | 3.4208 | 5.1073 | 4.7088 | C3 | 2.4496 | 1.3694 | 1.4348 | 3.8796 | 4.1102 | 2.7432 | 2.3612 | 3.4208 | 2.1232 | 1.0814 | 2.1906 | 4.7088 | 5.1073 | C4 | 2.8786 | 2.4496 | 1.4348 | 2.7675 | 3.3960 | 2.4350 | 1.3528 | 3.9600 | 3.4255 | 2.1716 | 1.0817 | 3.4294 | 4.4703 | C5 | 3.3960 | 4.1102 | 3.8796 | 2.7675 | 1.3456 | 2.0552 | 1.5191 | 4.1720 | 5.1777 | 4.8506 | 3.2591 | 1.0788 | 2.2378 | C6 | 2.7675 | 3.8796 | 4.1102 | 3.3960 | 1.3456 | 1.5191 | 2.0552 | 3.2591 | 4.8506 | 5.1777 | 4.1720 | 2.2378 | 1.0788 | C7 | 1.3528 | 2.3612 | 2.7432 | 2.4350 | 2.0552 | 1.5191 | 1.4240 | 2.1520 | 3.3399 | 3.8245 | 3.4365 | 3.1335 | 2.3981 | C8 | 2.4350 | 2.7432 | 2.3612 | 1.3528 | 1.5191 | 2.0552 | 1.4240 | 3.4365 | 3.8245 | 3.3399 | 2.1520 | 2.3981 | 3.1335 | H9 | 1.0817 | 2.1906 | 3.4208 | 3.9600 | 4.1720 | 3.2591 | 2.1520 | 3.4365 | 2.5006 | 4.3062 | 5.0413 | 5.2469 | 3.6233 | H10 | 2.1716 | 1.0814 | 2.1232 | 3.4255 | 5.1777 | 4.8506 | 3.3399 | 3.8245 | 2.5006 | 2.4380 | 4.3062 | 6.1850 | 5.5937 | H11 | 3.4255 | 2.1232 | 1.0814 | 2.1716 | 4.8506 | 5.1777 | 3.8245 | 3.3399 | 4.3062 | 2.4380 | 2.5006 | 5.5937 | 6.1850 | H12 | 3.9600 | 3.4208 | 2.1906 | 1.0817 | 3.2591 | 4.1720 | 3.4365 | 2.1520 | 5.0413 | 4.3062 | 2.5006 | 3.6233 | 5.2469 | H13 | 4.4703 | 5.1073 | 4.7088 | 3.4294 | 1.0788 | 2.2378 | 3.1335 | 2.3981 | 5.2469 | 6.1850 | 5.5937 | 3.6233 | 2.8566 | H14 | 3.4294 | 4.7088 | 5.1073 | 4.4703 | 2.2378 | 1.0788 | 2.3981 | 3.1335 | 3.6233 | 5.5937 | 6.1850 | 5.2469 | 2.8566 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.732 | C1 | C2 | H10 | 118.658 | |
C1 | C7 | C6 | 148.959 | C1 | C7 | N8 | 122.520 | |
C2 | C1 | C7 | 115.748 | C2 | C1 | H9 | 120.387 | |
C2 | C3 | C4 | 121.732 | C2 | C3 | H11 | 119.611 | |
C3 | C2 | H10 | 119.611 | C3 | C4 | N8 | 115.748 | |
C3 | C4 | H12 | 120.387 | C4 | C3 | H11 | 118.658 | |
C4 | N8 | C5 | 148.959 | C4 | N8 | C7 | 122.520 | |
C5 | C6 | C7 | 91.479 | C5 | C6 | H14 | 134.452 | |
C5 | N8 | C7 | 88.521 | C6 | C5 | N8 | 91.479 | |
C6 | C5 | H13 | 134.452 | C6 | C7 | N8 | 88.521 | |
C7 | C1 | H9 | 123.865 | C7 | C6 | H14 | 134.068 | |
N8 | C4 | H12 | 123.865 | N8 | C5 | H13 | 134.068 |