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 | -378.695925 |
Energy at 298.15K | -378.701797 |
HF Energy | -377.609513 |
Counterpoise corrected energy | -378.695925 |
CP Energy at 298.15K | -378.701797 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 234.256911 |
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 | 3161 | 3063 | 0.00 | |||
2 | Ag | 3135 | 3038 | 0.00 | |||
3 | Ag | 1691 | 1639 | 0.00 | |||
4 | Ag | 1478 | 1433 | 0.00 | |||
5 | Ag | 1394 | 1351 | 0.00 | |||
6 | Ag | 1241 | 1203 | 0.00 | |||
7 | Ag | 672 | 652 | 0.00 | |||
8 | Ag | 211 | 205 | 0.00 | |||
9 | Ag | 170 | 165 | 0.00 | |||
10 | Au | 1110 | 1076 | 73.89 | |||
11 | Au | 985 | 955 | 110.72 | |||
12 | Au | 176 | 171 | 9.41 | |||
13 | Au | 69 | 67 | 2.08 | |||
14 | Bg | 1080 | 1047 | 0.00 | |||
15 | Bg | 970 | 941 | 0.00 | |||
16 | Bg | 259 | 251 | 0.00 | |||
17 | Bu | 3248 | 3148 | 2013.45 | |||
18 | Bu | 3151 | 3054 | 468.41 | |||
19 | Bu | 1753 | 1699 | 742.79 | |||
20 | Bu | 1453 | 1408 | 2.73 | |||
21 | Bu | 1389 | 1346 | 26.62 | |||
22 | Bu | 1248 | 1210 | 337.95 | |||
23 | Bu | 704 | 683 | 38.88 | |||
24 | Bu | 278 | 269 | 65.07 |
A | B | C |
---|---|---|
0.19815 | 0.07599 | 0.05492 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.641 | -0.978 | 0.000 |
C2 | -1.641 | 0.978 | 0.000 |
O3 | 1.641 | 0.255 | 0.000 |
O4 | -1.641 | -0.255 | 0.000 |
O5 | 0.574 | -1.762 | 0.000 |
O6 | -0.574 | 1.762 | 0.000 |
H7 | 2.574 | -1.562 | 0.000 |
H8 | -2.574 | 1.562 | 0.000 |
H9 | 0.252 | 1.196 | 0.000 |
H10 | -0.252 | -1.196 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.8200 | 1.2326 | 3.3601 | 1.3241 | 3.5233 | 1.1006 | 4.9203 | 2.5800 | 1.9050 | C2 | 3.8200 | 3.3601 | 1.2326 | 3.5233 | 1.3241 | 4.9203 | 1.1006 | 1.9050 | 2.5800 | O3 | 1.2326 | 3.3601 | 3.3207 | 2.2818 | 2.6792 | 2.0422 | 4.4123 | 1.6780 | 2.3848 | O4 | 3.3601 | 1.2326 | 3.3207 | 2.6792 | 2.2818 | 4.4123 | 2.0422 | 2.3848 | 1.6780 | O5 | 1.3241 | 3.5233 | 2.2818 | 2.6792 | 3.7070 | 2.0095 | 4.5780 | 2.9762 | 1.0012 | O6 | 3.5233 | 1.3241 | 2.6792 | 2.2818 | 3.7070 | 4.5780 | 2.0095 | 1.0012 | 2.9762 | H7 | 1.1006 | 4.9203 | 2.0422 | 4.4123 | 2.0095 | 4.5780 | 6.0208 | 3.6053 | 2.8488 | H8 | 4.9203 | 1.1006 | 4.4123 | 2.0422 | 4.5780 | 2.0095 | 6.0208 | 2.8488 | 3.6053 | H9 | 2.5800 | 1.9050 | 1.6780 | 2.3848 | 2.9762 | 1.0012 | 3.6053 | 2.8488 | 2.4451 | H10 | 1.9050 | 2.5800 | 2.3848 | 1.6780 | 1.0012 | 2.9762 | 2.8488 | 3.6053 | 2.4451 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 124.133 | C1 | O5 | H10 | 109.238 | |
C2 | O4 | H10 | 124.133 | C2 | O6 | H9 | 109.238 | |
O3 | C1 | O5 | 126.335 | O3 | C1 | H7 | 122.052 | |
O3 | H9 | O6 | 179.707 | O4 | C2 | O6 | 126.335 | |
O4 | C2 | H8 | 122.052 | O4 | H10 | O5 | 179.707 | |
O5 | C1 | H7 | 111.613 | O6 | C2 | H8 | 111.613 |