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 | -307.468512 |
Energy at 298.15K | -307.473801 |
HF Energy | -306.385558 |
Nuclear repulsion energy | 311.428245 |
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 | 3255 | 3109 | 11.49 | |||
2 | A1 | 3211 | 3067 | 15.59 | |||
3 | A1 | 3195 | 3052 | 12.51 | |||
4 | A1 | 1738 | 1660 | 2.24 | |||
5 | A1 | 1584 | 1512 | 1.83 | |||
6 | A1 | 1523 | 1455 | 2.77 | |||
7 | A1 | 1454 | 1389 | 11.59 | |||
8 | A1 | 1203 | 1149 | 0.00 | |||
9 | A1 | 1109 | 1059 | 0.00 | |||
10 | A1 | 1079 | 1030 | 0.55 | |||
11 | A1 | 971 | 928 | 3.43 | |||
12 | A1 | 827 | 790 | 0.43 | |||
13 | A1 | 549 | 525 | 0.13 | |||
14 | A2 | 876 | 836 | 0.00 | |||
15 | A2 | 855 | 817 | 0.00 | |||
16 | A2 | 800 | 764 | 0.00 | |||
17 | A2 | 552 | 527 | 0.00 | |||
18 | A2 | 463 | 442 | 0.00 | |||
19 | A2 | 285 | 272 | 0.00 | |||
20 | B1 | 846 | 808 | 11.68 | |||
21 | B1 | 735 | 702 | 105.14 | |||
22 | B1 | 687 | 656 | 20.25 | |||
23 | B1 | 336 | 321 | 1.22 | |||
24 | B1 | 226 | 215 | 15.09 | |||
25 | B2 | 3225 | 3081 | 2.87 | |||
26 | B2 | 3204 | 3060 | 32.37 | |||
27 | B2 | 3182 | 3039 | 0.04 | |||
28 | B2 | 1706 | 1630 | 0.09 | |||
29 | B2 | 1478 | 1412 | 5.00 | |||
30 | B2 | 1319 | 1260 | 3.85 | |||
31 | B2 | 1266 | 1209 | 14.11 | |||
32 | B2 | 1107 | 1057 | 1.61 | |||
33 | B2 | 1061 | 1013 | 0.56 | |||
34 | B2 | 885 | 845 | 0.69 | |||
35 | B2 | 661 | 631 | 1.40 | |||
36 | B2 | 423 | 404 | 3.59 |
A | B | C |
---|---|---|
0.16001 | 0.07285 | 0.05006 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.448 | -0.620 |
C2 | 0.000 | 0.686 | -1.852 |
C3 | 0.000 | -0.686 | -1.852 |
C4 | 0.000 | -1.448 | -0.620 |
C5 | 0.000 | -0.678 | 2.051 |
C6 | 0.000 | 0.678 | 2.051 |
C7 | 0.000 | 0.721 | 0.527 |
C8 | 0.000 | -0.721 | 0.527 |
H9 | 0.000 | 2.536 | -0.648 |
H10 | 0.000 | 1.224 | -2.798 |
H11 | 0.000 | -1.224 | -2.798 |
H12 | 0.000 | -2.536 | -0.648 |
H13 | 0.000 | -1.447 | 2.816 |
H14 | 0.000 | 1.447 | 2.816 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4487 | 2.4643 | 2.8953 | 3.4128 | 2.7791 | 1.3575 | 2.4526 | 1.0885 | 2.1902 | 3.4473 | 3.9835 | 4.4926 | 3.4357 | C2 | 1.4487 | 1.3727 | 2.4643 | 4.1342 | 3.9028 | 2.3791 | 2.7637 | 2.2067 | 1.0882 | 2.1317 | 3.4396 | 5.1326 | 4.7298 | C3 | 2.4643 | 1.3727 | 1.4487 | 3.9028 | 4.1342 | 2.7637 | 2.3791 | 3.4396 | 2.1317 | 1.0882 | 2.2067 | 4.7298 | 5.1326 | C4 | 2.8953 | 2.4643 | 1.4487 | 2.7791 | 3.4128 | 2.4526 | 1.3575 | 3.9835 | 3.4473 | 2.1902 | 1.0885 | 3.4357 | 4.4926 | C5 | 3.4128 | 4.1342 | 3.9028 | 2.7791 | 1.3552 | 2.0681 | 1.5245 | 4.1964 | 5.2085 | 4.8797 | 3.2767 | 1.0854 | 2.2583 | C6 | 2.7791 | 3.9028 | 4.1342 | 3.4128 | 1.3552 | 1.5245 | 2.0681 | 3.2767 | 4.8797 | 5.2085 | 4.1964 | 2.2583 | 1.0854 | C7 | 1.3575 | 2.3791 | 2.7637 | 2.4526 | 2.0681 | 1.5245 | 1.4411 | 2.1624 | 3.3629 | 3.8519 | 3.4618 | 3.1527 | 2.4019 | C8 | 2.4526 | 2.7637 | 2.3791 | 1.3575 | 1.5245 | 2.0681 | 1.4411 | 3.4618 | 3.8519 | 3.3629 | 2.1624 | 2.4019 | 3.1527 | H9 | 1.0885 | 2.2067 | 3.4396 | 3.9835 | 4.1964 | 3.2767 | 2.1624 | 3.4618 | 2.5187 | 4.3310 | 5.0715 | 5.2787 | 3.6314 | H10 | 2.1902 | 1.0882 | 2.1317 | 3.4473 | 5.2085 | 4.8797 | 3.3629 | 3.8519 | 2.5187 | 2.4478 | 4.3310 | 6.2174 | 5.6189 | H11 | 3.4473 | 2.1317 | 1.0882 | 2.1902 | 4.8797 | 5.2085 | 3.8519 | 3.3629 | 4.3310 | 2.4478 | 2.5187 | 5.6189 | 6.2174 | H12 | 3.9835 | 3.4396 | 2.2067 | 1.0885 | 3.2767 | 4.1964 | 3.4618 | 2.1624 | 5.0715 | 4.3310 | 2.5187 | 3.6314 | 5.2787 | H13 | 4.4926 | 5.1326 | 4.7298 | 3.4357 | 1.0854 | 2.2583 | 3.1527 | 2.4019 | 5.2787 | 6.2174 | 5.6189 | 3.6314 | 2.8941 | H14 | 3.4357 | 4.7298 | 5.1326 | 4.4926 | 2.2583 | 1.0854 | 2.4019 | 3.1527 | 3.6314 | 5.6189 | 6.2174 | 5.2787 | 2.8941 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.704 | C1 | C2 | H10 | 118.694 | |
C1 | C7 | C6 | 149.227 | C1 | C7 | N8 | 122.387 | |
C2 | C1 | C7 | 115.908 | C2 | C1 | H9 | 120.195 | |
C2 | C3 | C4 | 121.704 | C2 | C3 | H11 | 119.601 | |
C3 | C2 | H10 | 119.601 | C3 | C4 | N8 | 115.908 | |
C3 | C4 | H12 | 120.195 | C4 | C3 | H11 | 118.694 | |
C4 | N8 | C5 | 149.227 | C4 | N8 | C7 | 122.387 | |
C5 | C6 | C7 | 91.614 | C5 | C6 | H14 | 135.149 | |
C5 | N8 | C7 | 88.386 | C6 | C5 | N8 | 91.614 | |
C6 | C5 | H13 | 135.149 | C6 | C7 | N8 | 88.386 | |
C7 | C1 | H9 | 123.896 | C7 | C6 | H14 | 133.237 | |
N8 | C4 | H12 | 123.896 | N8 | C5 | H13 | 133.237 |