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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -50.562545 |
Energy at 298.15K | -50.567003 |
HF Energy | -50.053194 |
Nuclear repulsion energy | 85.111339 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3590 | 3504 | 47.02 | |||
2 | A' | 3231 | 3153 | 9.65 | |||
3 | A' | 3166 | 3090 | 4.92 | |||
4 | A' | 3112 | 3037 | 7.13 | |||
5 | A' | 1676 | 1636 | 96.37 | |||
6 | A' | 1588 | 1550 | 108.47 | |||
7 | A' | 1450 | 1415 | 11.56 | |||
8 | A' | 1340 | 1308 | 33.16 | |||
9 | A' | 1306 | 1274 | 16.22 | |||
10 | A' | 1170 | 1142 | 108.36 | |||
11 | A' | 997 | 973 | 181.79 | |||
12 | A' | 783 | 765 | 16.30 | |||
13 | A' | 549 | 536 | 31.21 | |||
14 | A' | 506 | 494 | 16.91 | |||
15 | A' | 275 | 269 | 0.74 | |||
16 | A" | 983 | 960 | 48.93 | |||
17 | A" | 882 | 861 | 36.08 | |||
18 | A" | 741 | 723 | 23.38 | |||
19 | A" | 577 | 563 | 162.71 | |||
20 | A" | 454 | 443 | 7.26 | |||
21 | A" | 93 | 91 | 0.18 |
A | B | C |
---|---|---|
0.33218 | 0.13878 | 0.09788 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 1.393 | 0.282 | 0.000 |
H2 | 1.907 | 1.126 | 0.000 |
O3 | -0.433 | 1.763 | 0.000 |
C4 | 0.000 | 0.573 | 0.000 |
C5 | -0.861 | -0.659 | 0.000 |
H6 | -1.933 | -0.451 | 0.000 |
C7 | -0.361 | -1.934 | 0.000 |
H8 | 0.714 | -2.124 | 0.000 |
H9 | -1.036 | -2.793 | 0.000 |
O1 | H2 | O3 | C4 | C5 | H6 | C7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 0.9881 | 2.3506 | 1.4228 | 2.4425 | 3.4060 | 2.8267 | 2.5004 | 3.9188 | H2 | 0.9881 | 2.4248 | 1.9854 | 3.2937 | 4.1516 | 3.8093 | 3.4623 | 4.9011 | O3 | 2.3506 | 2.4248 | 1.2662 | 2.4599 | 2.6752 | 3.6984 | 4.0528 | 4.5963 | C4 | 1.4228 | 1.9854 | 1.2662 | 1.5034 | 2.1880 | 2.5336 | 2.7901 | 3.5223 | C5 | 2.4425 | 3.2937 | 2.4599 | 1.5034 | 1.0922 | 1.3698 | 2.1506 | 2.1413 | H6 | 3.4060 | 4.1516 | 2.6752 | 2.1880 | 1.0922 | 2.1613 | 3.1310 | 2.5079 | C7 | 2.8267 | 3.8093 | 3.6984 | 2.5336 | 1.3698 | 2.1613 | 1.0912 | 1.0921 | H8 | 2.5004 | 3.4623 | 4.0528 | 2.7901 | 2.1506 | 3.1310 | 1.0912 | 1.8729 | H9 | 3.9188 | 4.9011 | 4.5963 | 3.5223 | 2.1413 | 2.5079 | 1.0921 | 1.8729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C4 | O3 | 121.781 | O1 | C4 | C5 | 113.139 | |
H2 | O1 | C4 | 109.557 | O3 | C4 | C5 | 125.079 | |
C4 | C5 | H6 | 113.978 | C4 | C5 | C7 | 123.658 | |
C5 | C7 | H8 | 121.408 | C5 | C7 | H9 | 120.446 | |
H6 | C5 | C7 | 122.364 | H8 | C7 | H9 | 118.146 |
Electronic state