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 | -378.108384 |
Energy at 298.15K | -378.114177 |
HF Energy | -377.430607 |
Counterpoise corrected energy | |
CP Energy at 298.15K | |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 228.196536 |
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 | 3207 | 3095 | 0.00 | |||
2 | Ag | 3187 | 3076 | 0.00 | |||
3 | Ag | 1608 | 1553 | 0.00 | |||
4 | Ag | 1448 | 1397 | 0.00 | |||
5 | Ag | 1371 | 1324 | 0.00 | |||
6 | Ag | 1147 | 1107 | 0.00 | |||
7 | Ag | 626 | 605 | 0.00 | |||
8 | Ag | 201 | 194 | 0.00 | |||
9 | Ag | 171 | 165 | 0.00 | |||
10 | Au | 1112 | 1074 | 345.02 | |||
11 | Au | 977 | 943 | 130.06 | |||
12 | Au | 186 | 180 | 11.56 | |||
13 | Au | 95 | 92 | 1.10 | |||
14 | Bg | 1070 | 1033 | 0.00 | |||
15 | Bg | 974 | 940 | 0.00 | |||
16 | Bg | 274 | 265 | 0.00 | |||
17 | Bu | 3286 | 3172 | 1298.35 | |||
18 | Bu | 3189 | 3078 | 310.86 | |||
19 | Bu | 1627 | 1570 | 697.03 | |||
20 | Bu | 1445 | 1395 | 12.72 | |||
21 | Bu | 1374 | 1326 | 61.23 | |||
22 | Bu | 1148 | 1108 | 426.47 | |||
23 | Bu | 654 | 631 | 43.77 | |||
24 | Bu | 252 | 243 | 50.33 |
A | B | C |
---|---|---|
0.18833 | 0.07221 | 0.05220 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.618 | -1.106 | 0.000 |
C2 | -1.618 | 1.106 | 0.000 |
O3 | 1.618 | 0.144 | 0.000 |
O4 | -1.618 | -0.144 | 0.000 |
O5 | 0.519 | -1.900 | 0.000 |
O6 | -0.519 | 1.900 | 0.000 |
H7 | 2.540 | -1.703 | 0.000 |
H8 | -2.540 | 1.703 | 0.000 |
H9 | 0.356 | 1.420 | 0.000 |
H10 | -0.356 | -1.420 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 3.9196 | 1.2503 | 3.3757 | 1.3560 | 3.6880 | 1.0985 | 5.0179 | 2.8236 | 1.9991 | C2 | 3.9196 | 3.3757 | 1.2503 | 3.6880 | 1.3560 | 5.0179 | 1.0985 | 1.9991 | 2.8236 | O3 | 1.2503 | 3.3757 | 3.2485 | 2.3211 | 2.7654 | 2.0646 | 4.4405 | 1.7942 | 2.5189 | O4 | 3.3757 | 1.2503 | 3.2485 | 2.7654 | 2.3211 | 4.4405 | 2.0646 | 2.5189 | 1.7942 | O5 | 1.3560 | 3.6880 | 2.3211 | 2.7654 | 3.9391 | 2.0311 | 4.7262 | 3.3241 | 0.9980 | O6 | 3.6880 | 1.3560 | 2.7654 | 2.3211 | 3.9391 | 4.7262 | 2.0311 | 0.9980 | 3.3241 | H7 | 1.0985 | 5.0179 | 2.0646 | 4.4405 | 2.0311 | 4.7262 | 6.1162 | 3.8107 | 2.9103 | H8 | 5.0179 | 1.0985 | 4.4405 | 2.0646 | 4.7262 | 2.0311 | 6.1162 | 2.9103 | 3.8107 | H9 | 2.8236 | 1.9991 | 1.7942 | 2.5189 | 3.3241 | 0.9980 | 3.8107 | 2.9103 | 2.9282 | H10 | 1.9991 | 2.8236 | 2.5189 | 1.7942 | 0.9980 | 3.3241 | 2.9103 | 3.8107 | 2.9282 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O3 | H9 | 135.326 | C1 | O5 | H10 | 115.412 | |
C2 | O4 | H10 | 135.326 | C2 | O6 | H9 | 115.412 | |
O3 | C1 | O5 | 125.840 | O3 | C1 | H7 | 122.911 | |
O3 | H9 | O6 | 163.423 | O4 | C2 | O6 | 125.840 | |
O4 | C2 | H8 | 122.911 | O4 | H10 | O5 | 163.423 | |
O5 | C1 | H7 | 111.250 | O6 | C2 | H8 | 111.250 |