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 | -307.698179 |
Energy at 298.15K | -307.703767 |
HF Energy | -306.450999 |
Nuclear repulsion energy | 314.903355 |
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 | 3275 | 3116 | 0.00 | |||
2 | Ag | 3253 | 3095 | 0.00 | |||
3 | Ag | 3237 | 3080 | 0.00 | |||
4 | Ag | 1616 | 1538 | 0.00 | |||
5 | Ag | 1531 | 1456 | 0.00 | |||
6 | Ag | 1392 | 1325 | 0.00 | |||
7 | Ag | 1321 | 1257 | 0.00 | |||
8 | Ag | 1194 | 1137 | 0.00 | |||
9 | Ag | 1104 | 1050 | 0.00 | |||
10 | Ag | 972 | 925 | 0.00 | |||
11 | Ag | 861 | 819 | 0.00 | |||
12 | Ag | 710 | 676 | 0.00 | |||
13 | Ag | 657 | 625 | 0.00 | |||
14 | Au | 889 | 846 | 2.40 | |||
15 | Au | 864 | 822 | 20.84 | |||
16 | Au | 709 | 675 | 101.42 | |||
17 | Au | 500 | 476 | 8.37 | |||
18 | Au | 293 | 278 | 1.58 | |||
19 | Au | 141 | 134 | 6.63 | |||
20 | Bg | 907 | 863 | 0.00 | |||
21 | Bg | 887 | 844 | 0.00 | |||
22 | Bg | 760 | 723 | 0.00 | |||
23 | Bg | 652 | 621 | 0.00 | |||
24 | Bg | 540 | 514 | 0.00 | |||
25 | Bu | 3275 | 3116 | 15.49 | |||
26 | Bu | 3253 | 3096 | 5.62 | |||
27 | Bu | 3238 | 3081 | 10.31 | |||
28 | Bu | 1620 | 1541 | 43.70 | |||
29 | Bu | 1510 | 1437 | 12.01 | |||
30 | Bu | 1342 | 1277 | 15.71 | |||
31 | Bu | 1270 | 1208 | 16.80 | |||
32 | Bu | 1127 | 1072 | 38.93 | |||
33 | Bu | 1057 | 1006 | 3.78 | |||
34 | Bu | 960 | 914 | 6.32 | |||
35 | Bu | 841 | 800 | 5.57 | |||
36 | Bu | 438 | 417 | 3.42 |
A | B | C |
---|---|---|
0.17534 | 0.07237 | 0.05123 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.342 | 1.087 | 0.000 |
C2 | 2.163 | -0.155 | 0.000 |
C3 | 1.342 | -1.238 | 0.000 |
C4 | -1.342 | -1.087 | 0.000 |
C5 | -2.163 | 0.155 | 0.000 |
C6 | -1.342 | 1.238 | 0.000 |
C7 | 0.031 | 0.725 | 0.000 |
C8 | -0.031 | -0.725 | 0.000 |
H9 | 1.754 | 2.086 | 0.000 |
H10 | 3.242 | -0.169 | 0.000 |
H11 | 1.642 | -2.274 | 0.000 |
H12 | -1.754 | -2.086 | 0.000 |
H13 | -3.242 | 0.169 | 0.000 |
H14 | -1.642 | 2.274 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4888 | 2.3250 | 3.4536 | 3.6265 | 2.6880 | 1.3595 | 2.2735 | 1.0806 | 2.2774 | 3.3739 | 4.4328 | 4.6745 | 3.2112 | C2 | 1.4888 | 1.3591 | 3.6265 | 4.3369 | 3.7715 | 2.3061 | 2.2671 | 2.2779 | 1.0789 | 2.1817 | 4.3668 | 5.4143 | 4.5139 | C3 | 2.3250 | 1.3591 | 2.6880 | 3.7715 | 3.6515 | 2.3604 | 1.4659 | 3.3494 | 2.1799 | 1.0782 | 3.2097 | 4.7947 | 4.6082 | C4 | 3.4536 | 3.6265 | 2.6880 | 1.4888 | 2.3250 | 2.2735 | 1.3595 | 4.4328 | 4.6745 | 3.2112 | 1.0806 | 2.2774 | 3.3739 | C5 | 3.6265 | 4.3369 | 3.7715 | 1.4888 | 1.3591 | 2.2671 | 2.3061 | 4.3668 | 5.4143 | 4.5139 | 2.2779 | 1.0789 | 2.1817 | C6 | 2.6880 | 3.7715 | 3.6515 | 2.3250 | 1.3591 | 1.4659 | 2.3604 | 3.2097 | 4.7947 | 4.6082 | 3.3494 | 2.1799 | 1.0782 | C7 | 1.3595 | 2.3061 | 2.3604 | 2.2735 | 2.2671 | 1.4659 | 1.4515 | 2.1952 | 3.3325 | 3.4039 | 3.3299 | 3.3199 | 2.2800 | C8 | 2.2735 | 2.2671 | 1.4659 | 1.3595 | 2.3061 | 2.3604 | 1.4515 | 3.3299 | 3.3199 | 2.2800 | 2.1952 | 3.3325 | 3.4039 | H9 | 1.0806 | 2.2779 | 3.3494 | 4.4328 | 4.3668 | 3.2097 | 2.1952 | 3.3299 | 2.7015 | 4.3609 | 5.4504 | 5.3506 | 3.4010 | H10 | 2.2774 | 1.0789 | 2.1799 | 4.6745 | 5.4143 | 4.7947 | 3.3325 | 3.3199 | 2.7015 | 2.6435 | 5.3506 | 6.4922 | 5.4605 | H11 | 3.3739 | 2.1817 | 1.0782 | 3.2112 | 4.5139 | 4.6082 | 3.4039 | 2.2800 | 4.3609 | 2.6435 | 3.4010 | 5.4605 | 5.6091 | H12 | 4.4328 | 4.3668 | 3.2097 | 1.0806 | 2.2779 | 3.3494 | 3.3299 | 2.1952 | 5.4504 | 5.3506 | 3.4010 | 2.7015 | 4.3609 | H13 | 4.6745 | 5.4143 | 4.7947 | 2.2774 | 1.0789 | 2.1799 | 3.3199 | 3.3325 | 5.3506 | 6.4922 | 5.4605 | 2.7015 | 2.6435 | H14 | 3.2112 | 4.5139 | 4.6082 | 3.3739 | 2.1817 | 1.0782 | 2.2800 | 3.4039 | 3.4010 | 5.4605 | 5.6091 | 4.3609 | 2.6435 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 109.366 | C1 | C2 | H10 | 124.212 | |
C1 | C7 | C6 | 144.080 | C1 | C7 | C8 | 107.910 | |
C2 | C1 | C7 | 108.034 | C2 | C1 | H9 | 124.120 | |
C2 | C3 | C8 | 106.680 | C2 | C3 | H11 | 126.671 | |
C3 | C2 | H10 | 126.421 | C3 | C8 | C4 | 144.080 | |
C3 | C8 | C7 | 108.010 | C4 | C5 | C6 | 109.366 | |
C4 | C5 | H13 | 124.212 | C4 | C8 | C7 | 107.910 | |
C5 | C4 | C8 | 108.034 | C5 | C4 | H12 | 124.120 | |
C5 | C6 | C7 | 106.680 | C5 | C6 | H14 | 126.671 | |
C6 | C5 | H13 | 126.421 | C6 | C7 | C8 | 108.010 | |
C7 | C1 | H9 | 127.846 | C7 | C6 | H14 | 126.649 | |
C8 | C3 | H11 | 126.649 | C8 | C4 | H12 | 127.846 |