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 | -378.199918 |
Energy at 298.15K | -378.203958 |
HF Energy | -377.818261 |
Nuclear repulsion energy | 233.764925 |
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 | 3665 | 3497 | 0.00 | |||
2 | Ag | 1821 | 1737 | 0.00 | |||
3 | Ag | 1436 | 1370 | 0.00 | |||
4 | Ag | 1218 | 1163 | 0.00 | |||
5 | Ag | 821 | 784 | 0.00 | |||
6 | Ag | 563 | 537 | 0.00 | |||
7 | Ag | 405 | 386 | 0.00 | |||
8 | Au | 685 | 654 | 213.59 | |||
9 | Au | 452 | 431 | 64.04 | |||
10 | Au | 115 | 110 | 5.97 | |||
11 | Bg | 814 | 776 | 0.00 | |||
12 | Bg | 676 | 645 | 0.00 | |||
13 | Bu | 3669 | 3501 | 268.25 | |||
14 | Bu | 1841 | 1756 | 447.64 | |||
15 | Bu | 1331 | 1270 | 785.74 | |||
16 | Bu | 1199 | 1144 | 20.33 | |||
17 | Bu | 674 | 643 | 22.61 | |||
18 | Bu | 258 | 246 | 55.03 |
A | B | C |
---|---|---|
0.19344 | 0.12727 | 0.07676 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.053 | 0.771 | 0.000 |
C2 | 0.053 | -0.771 | 0.000 |
O3 | 1.124 | 1.380 | 0.000 |
O4 | -1.124 | -1.380 | 0.000 |
O5 | -1.124 | 1.324 | 0.000 |
O6 | 1.124 | -1.324 | 0.000 |
H7 | 1.808 | 0.686 | 0.000 |
H8 | -1.808 | -0.686 | 0.000 |
C1 | C2 | O3 | O4 | O5 | O6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5447 | 1.3255 | 2.4022 | 1.2047 | 2.4023 | 1.8629 | 2.2799 | C2 | 1.5447 | 2.4022 | 1.3255 | 2.4023 | 1.2047 | 2.2799 | 1.8629 | O3 | 1.3255 | 2.4022 | 3.5594 | 2.2479 | 2.7038 | 0.9747 | 3.5860 | O4 | 2.4022 | 1.3255 | 3.5594 | 2.7038 | 2.2479 | 3.5860 | 0.9747 | O5 | 1.2047 | 2.4023 | 2.2479 | 2.7038 | 3.4725 | 2.9998 | 2.1226 | O6 | 2.4023 | 1.2047 | 2.7038 | 2.2479 | 3.4725 | 2.1226 | 2.9998 | H7 | 1.8629 | 2.2799 | 0.9747 | 3.5860 | 2.9998 | 2.1226 | 3.8666 | H8 | 2.2799 | 1.8629 | 3.5860 | 0.9747 | 2.1226 | 2.9998 | 3.8666 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O4 | 113.418 | C1 | C2 | O6 | 121.299 | |
C1 | O3 | H7 | 107.183 | C2 | C1 | O3 | 113.418 | |
C2 | C1 | O5 | 121.299 | C2 | O4 | H8 | 107.183 | |
O3 | C1 | O5 | 125.283 | O4 | C2 | O6 | 125.283 |