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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -231.434864 |
Energy at 298.15K | -231.438758 |
HF Energy | -230.591363 |
Nuclear repulsion energy | 174.579294 |
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 | 3191 | 3191 | 0.00 | |||
2 | Ag | 3163 | 3163 | 0.00 | |||
3 | Ag | 2049 | 2049 | 0.00 | |||
4 | Ag | 1519 | 1519 | 0.00 | |||
5 | Ag | 1409 | 1409 | 0.00 | |||
6 | Ag | 1177 | 1177 | 0.00 | |||
7 | Ag | 1044 | 1044 | 0.00 | |||
8 | Ag | 873 | 873 | 0.00 | |||
9 | Ag | 531 | 531 | 0.00 | |||
10 | Ag | 226 | 226 | 0.00 | |||
11 | Au | 3254 | 3254 | 5.32 | |||
12 | Au | 1022 | 1022 | 1.36 | |||
13 | Au | 913 | 913 | 31.02 | |||
14 | Au | 481 | 481 | 3.64 | |||
15 | Au | 337 | 337 | 8.48 | |||
16 | Au | 76 | 76 | 0.34 | |||
17 | Bg | 3254 | 3254 | 0.00 | |||
18 | Bg | 1024 | 1024 | 0.00 | |||
19 | Bg | 882 | 882 | 0.00 | |||
20 | Bg | 660 | 660 | 0.00 | |||
21 | Bg | 312 | 312 | 0.00 | |||
22 | Bu | 3198 | 3198 | 6.10 | |||
23 | Bu | 3163 | 3163 | 13.41 | |||
24 | Bu | 2057 | 2057 | 46.81 | |||
25 | Bu | 1473 | 1473 | 0.17 | |||
26 | Bu | 1268 | 1268 | 13.70 | |||
27 | Bu | 1102 | 1102 | 0.53 | |||
28 | Bu | 874 | 874 | 88.46 | |||
29 | Bu | 526 | 526 | 21.04 | |||
30 | Bu | 120 | 120 | 0.62 |
A | B | C |
---|---|---|
1.04696 | 0.04453 | 0.04349 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.333 | 0.661 | 0.000 |
C2 | 0.333 | -0.661 | 0.000 |
C3 | 0.333 | 1.812 | 0.000 |
C4 | -0.333 | -1.812 | 0.000 |
C5 | 0.997 | 2.955 | 0.000 |
C6 | -0.997 | -2.955 | 0.000 |
H7 | -1.429 | 0.678 | 0.000 |
H8 | 1.429 | -0.678 | 0.000 |
H9 | 1.281 | 3.446 | 0.939 |
H10 | 1.281 | 3.446 | -0.939 |
H11 | -1.281 | -3.446 | 0.939 |
H12 | -1.281 | -3.446 | -0.939 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4802 | 1.3290 | 2.4730 | 2.6517 | 3.6771 | 1.0969 | 2.2130 | 3.3523 | 3.3523 | 4.3182 | 4.3182 | C2 | 1.4802 | 2.4730 | 1.3290 | 3.6771 | 2.6517 | 2.2130 | 1.0969 | 4.3182 | 4.3182 | 3.3523 | 3.3523 | C3 | 1.3290 | 2.4730 | 3.6842 | 1.3227 | 4.9491 | 2.0952 | 2.7207 | 2.1095 | 2.1095 | 5.5791 | 5.5791 | C4 | 2.4730 | 1.3290 | 3.6842 | 4.9491 | 1.3227 | 2.7207 | 2.0952 | 5.5791 | 5.5791 | 2.1095 | 2.1095 | C5 | 2.6517 | 3.6771 | 1.3227 | 4.9491 | 6.2381 | 3.3280 | 3.6588 | 1.0963 | 1.0963 | 6.8589 | 6.8589 | C6 | 3.6771 | 2.6517 | 4.9491 | 1.3227 | 6.2381 | 3.6588 | 3.3280 | 6.8589 | 6.8589 | 1.0963 | 1.0963 | H7 | 1.0969 | 2.2130 | 2.0952 | 2.7207 | 3.3280 | 3.6588 | 3.1639 | 3.9859 | 3.9859 | 4.2317 | 4.2317 | H8 | 2.2130 | 1.0969 | 2.7207 | 2.0952 | 3.6588 | 3.3280 | 3.1639 | 4.2317 | 4.2317 | 3.9859 | 3.9859 | H9 | 3.3523 | 4.3182 | 2.1095 | 5.5791 | 1.0963 | 6.8589 | 3.9859 | 4.2317 | 1.8771 | 7.3523 | 7.5881 | H10 | 3.3523 | 4.3182 | 2.1095 | 5.5791 | 1.0963 | 6.8589 | 3.9859 | 4.2317 | 1.8771 | 7.5881 | 7.3523 | H11 | 4.3182 | 3.3523 | 5.5791 | 2.1095 | 6.8589 | 1.0963 | 4.2317 | 3.9859 | 7.3523 | 7.5881 | 1.8771 | H12 | 4.3182 | 3.3523 | 5.5791 | 2.1095 | 6.8589 | 1.0963 | 4.2317 | 3.9859 | 7.5881 | 7.3523 | 1.8771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 123.273 | C1 | C2 | H8 | 117.574 | |
C1 | C3 | C5 | 179.852 | C2 | C1 | C3 | 123.273 | |
C2 | C1 | H7 | 117.574 | C2 | C4 | C6 | 179.852 | |
C3 | C1 | H7 | 119.154 | C3 | C5 | H9 | 121.118 | |
C3 | C5 | H10 | 121.118 | C4 | C2 | H8 | 119.154 | |
C4 | C6 | H11 | 121.118 | C4 | C6 | H12 | 121.118 | |
H9 | C5 | H10 | 117.764 | H11 | C6 | H12 | 117.764 |