Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -305.334721 |
Energy at 298.15K | -305.340080 |
HF Energy | -304.618080 |
Nuclear repulsion energy | 310.431791 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3267 | 3119 | 0.00 | |||
2 | Ag | 3244 | 3097 | 0.00 | |||
3 | Ag | 3233 | 3087 | 0.00 | |||
4 | Ag | 1603 | 1531 | 0.00 | |||
5 | Ag | 1521 | 1452 | 0.00 | |||
6 | Ag | 1371 | 1309 | 0.00 | |||
7 | Ag | 1303 | 1244 | 0.00 | |||
8 | Ag | 1173 | 1120 | 0.00 | |||
9 | Ag | 1150 | 1098 | 0.00 | |||
10 | Ag | 900 | 859 | 0.00 | |||
11 | Ag | 834 | 796 | 0.00 | |||
12 | Ag | 749 | 715 | 0.00 | |||
13 | Ag | 646 | 617 | 0.00 | |||
14 | Au | 854 | 815 | 7.70 | |||
15 | Au | 792 | 756 | 32.04 | |||
16 | Au | 687 | 656 | 110.15 | |||
17 | Au | 484 | 462 | 2.45 | |||
18 | Au | 290 | 277 | 2.62 | |||
19 | Au | 100 | 95 | 7.63 | |||
20 | Bg | 870 | 831 | 0.00 | |||
21 | Bg | 817 | 780 | 0.00 | |||
22 | Bg | 709 | 677 | 0.00 | |||
23 | Bg | 612 | 585 | 0.00 | |||
24 | Bg | 531 | 507 | 0.00 | |||
25 | Bu | 3267 | 3119 | 23.11 | |||
26 | Bu | 3244 | 3097 | 9.07 | |||
27 | Bu | 3234 | 3088 | 6.76 | |||
28 | Bu | 1597 | 1524 | 10.79 | |||
29 | Bu | 1490 | 1423 | 4.93 | |||
30 | Bu | 1365 | 1303 | 12.44 | |||
31 | Bu | 1292 | 1233 | 11.38 | |||
32 | Bu | 1155 | 1103 | 20.08 | |||
33 | Bu | 1030 | 984 | 15.44 | |||
34 | Bu | 896 | 855 | 0.96 | |||
35 | Bu | 877 | 838 | 5.33 | |||
36 | Bu | 437 | 418 | 3.36 |
A | B | C |
---|---|---|
0.16870 | 0.07063 | 0.04979 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.360 | 1.110 | 0.000 |
C2 | 2.192 | -0.173 | 0.000 |
C3 | 1.360 | -1.260 | 0.000 |
C4 | -1.360 | -1.110 | 0.000 |
C5 | -2.192 | 0.173 | 0.000 |
C6 | -1.360 | 1.260 | 0.000 |
C7 | 0.046 | 0.745 | 0.000 |
C8 | -0.046 | -0.745 | 0.000 |
H9 | 1.787 | 2.108 | 0.000 |
H10 | 3.275 | -0.186 | 0.000 |
H11 | 1.655 | -2.302 | 0.000 |
H12 | -1.787 | -2.108 | 0.000 |
H13 | -3.275 | 0.186 | 0.000 |
H14 | -1.655 | 2.302 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5288 | 2.3703 | 3.5118 | 3.6738 | 2.7247 | 1.3641 | 2.3282 | 1.0848 | 2.3123 | 3.4247 | 4.5014 | 4.7269 | 3.2425 | C2 | 1.5288 | 1.3689 | 3.6738 | 4.3972 | 3.8301 | 2.3339 | 2.3099 | 2.3157 | 1.0835 | 2.1956 | 4.4247 | 5.4788 | 4.5741 | C3 | 2.3703 | 1.3689 | 2.7247 | 3.8301 | 3.7083 | 2.3975 | 1.4975 | 3.3944 | 2.1958 | 1.0826 | 3.2597 | 4.8557 | 4.6668 | C4 | 3.5118 | 3.6738 | 2.7247 | 1.5288 | 2.3703 | 2.3282 | 1.3641 | 4.5014 | 4.7269 | 3.2425 | 1.0848 | 2.3123 | 3.4247 | C5 | 3.6738 | 4.3972 | 3.8301 | 1.5288 | 1.3689 | 2.3099 | 2.3339 | 4.4247 | 5.4788 | 4.5741 | 2.3157 | 1.0835 | 2.1956 | C6 | 2.7247 | 3.8301 | 3.7083 | 2.3703 | 1.3689 | 1.4975 | 2.3975 | 3.2597 | 4.8557 | 4.6668 | 3.3944 | 2.1958 | 1.0826 | C7 | 1.3641 | 2.3339 | 2.3975 | 2.3282 | 2.3099 | 1.4975 | 1.4932 | 2.2110 | 3.3608 | 3.4457 | 3.3910 | 3.3680 | 2.3059 | C8 | 2.3282 | 2.3099 | 1.4975 | 1.3641 | 2.3339 | 2.3975 | 1.4932 | 3.3910 | 3.3680 | 2.3059 | 2.2110 | 3.3608 | 3.4457 | H9 | 1.0848 | 2.3157 | 3.3944 | 4.5014 | 4.4247 | 3.2597 | 2.2110 | 3.3910 | 2.7336 | 4.4111 | 5.5268 | 5.4152 | 3.4482 | H10 | 2.3123 | 1.0835 | 2.1958 | 4.7269 | 5.4788 | 4.8557 | 3.3608 | 3.3680 | 2.7336 | 2.6648 | 5.4152 | 6.5611 | 5.5225 | H11 | 3.4247 | 2.1956 | 1.0826 | 3.2425 | 4.5741 | 4.6668 | 3.4457 | 2.3059 | 4.4111 | 2.6648 | 3.4482 | 5.5225 | 5.6701 | H12 | 4.5014 | 4.4247 | 3.2597 | 1.0848 | 2.3157 | 3.3944 | 3.3910 | 2.2110 | 5.5268 | 5.4152 | 3.4482 | 2.7336 | 4.4111 | H13 | 4.7269 | 5.4788 | 4.8557 | 2.3123 | 1.0835 | 2.1958 | 3.3680 | 3.3608 | 5.4152 | 6.5611 | 5.5225 | 2.7336 | 2.6648 | H14 | 3.2425 | 4.5741 | 4.6668 | 3.4247 | 2.1956 | 1.0826 | 2.3059 | 3.4457 | 3.4482 | 5.5225 | 5.6701 | 4.4111 | 2.6648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.643 | C1 | C2 | H10 | 123.644 | |
C1 | C7 | C6 | 144.368 | C1 | C7 | C8 | 109.055 | |
C2 | C1 | C7 | 107.424 | C2 | C1 | H9 | 123.864 | |
C2 | C3 | C8 | 107.301 | C2 | C3 | H11 | 126.773 | |
C3 | C2 | H10 | 126.714 | C3 | C8 | C4 | 144.368 | |
C3 | C8 | C7 | 106.577 | C4 | C5 | C6 | 109.643 | |
C4 | C5 | H13 | 123.644 | C4 | C8 | C7 | 109.055 | |
C5 | C4 | C8 | 107.424 | C5 | C4 | H12 | 123.864 | |
C5 | C6 | C7 | 107.301 | C5 | C6 | H14 | 126.773 | |
C6 | C5 | H13 | 126.714 | C6 | C7 | C8 | 106.577 | |
C7 | C1 | H9 | 128.712 | C7 | C6 | H14 | 125.926 | |
C8 | C3 | H11 | 125.926 | C8 | C4 | H12 | 128.712 |