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 trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -265.854310 |
Energy at 298.15K | -265.861427 |
HF Energy | -265.332923 |
Nuclear repulsion energy | 174.211409 |
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' | 3178 | 3033 | 16.24 | |||
2 | A' | 3115 | 2973 | 56.14 | |||
3 | A' | 3113 | 2971 | 19.97 | |||
4 | A' | 3104 | 2963 | 10.18 | |||
5 | A' | 1672 | 1596 | 141.68 | |||
6 | A' | 1614 | 1541 | 16.61 | |||
7 | A' | 1602 | 1530 | 5.34 | |||
8 | A' | 1498 | 1430 | 7.99 | |||
9 | A' | 1441 | 1375 | 13.48 | |||
10 | A' | 1437 | 1371 | 11.55 | |||
11 | A' | 1170 | 1117 | 208.26 | |||
12 | A' | 1156 | 1103 | 181.23 | |||
13 | A' | 1024 | 978 | 6.40 | |||
14 | A' | 838 | 800 | 8.71 | |||
15 | A' | 779 | 744 | 3.97 | |||
16 | A' | 368 | 351 | 7.46 | |||
17 | A' | 218 | 208 | 6.53 | |||
18 | A" | 3194 | 3048 | 25.38 | |||
19 | A" | 3157 | 3013 | 11.64 | |||
20 | A" | 1591 | 1519 | 5.32 | |||
21 | A" | 1342 | 1281 | 0.01 | |||
22 | A" | 1222 | 1166 | 5.65 | |||
23 | A" | 1051 | 1003 | 0.08 | |||
24 | A" | 862 | 822 | 1.05 | |||
25 | A" | 335 | 320 | 24.64 | |||
26 | A" | 242 | 231 | 3.21 | |||
27 | A" | 41 | 39 | 0.15 |
A | B | C |
---|---|---|
0.56173 | 0.09385 | 0.08293 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.209 | -0.225 | 0.000 |
C2 | -0.722 | -0.587 | 0.000 |
O3 | 0.000 | 0.725 | 0.000 |
C4 | 1.380 | 0.620 | 0.000 |
O5 | 2.010 | -0.445 | 0.000 |
H6 | -2.819 | -1.134 | 0.000 |
H7 | -2.446 | 0.366 | 0.888 |
H8 | -2.446 | 0.366 | -0.888 |
H9 | -0.431 | -1.157 | -0.887 |
H10 | -0.431 | -1.157 | 0.887 |
H11 | 1.805 | 1.627 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5307 | 2.4050 | 3.6875 | 4.2251 | 1.0947 | 1.0927 | 1.0927 | 2.1948 | 2.1948 | 4.4210 | C2 | 1.5307 | 1.4983 | 2.4243 | 2.7359 | 2.1669 | 2.1607 | 2.1607 | 1.0935 | 1.0935 | 3.3601 | O3 | 2.4050 | 1.4983 | 1.3841 | 2.3258 | 3.3771 | 2.6270 | 2.6270 | 2.1251 | 2.1251 | 2.0177 | C4 | 3.6875 | 2.4243 | 1.3841 | 1.2370 | 4.5507 | 3.9360 | 3.9360 | 2.6879 | 2.6879 | 1.0929 | O5 | 4.2251 | 2.7359 | 2.3258 | 1.2370 | 4.8780 | 4.6153 | 4.6153 | 2.6932 | 2.6932 | 2.0816 | H6 | 1.0947 | 2.1669 | 3.3771 | 4.5507 | 4.8780 | 1.7827 | 1.7827 | 2.5473 | 2.5473 | 5.3857 | H7 | 1.0927 | 2.1607 | 2.6270 | 3.9360 | 4.6153 | 1.7827 | 1.7766 | 3.0870 | 2.5255 | 4.5223 | H8 | 1.0927 | 2.1607 | 2.6270 | 3.9360 | 4.6153 | 1.7827 | 1.7766 | 2.5255 | 3.0870 | 4.5223 | H9 | 2.1948 | 1.0935 | 2.1251 | 2.6879 | 2.6932 | 2.5473 | 3.0870 | 2.5255 | 1.7736 | 3.6794 | H10 | 2.1948 | 1.0935 | 2.1251 | 2.6879 | 2.6932 | 2.5473 | 2.5255 | 3.0870 | 1.7736 | 3.6794 | H11 | 4.4210 | 3.3601 | 2.0177 | 1.0929 | 2.0816 | 5.3857 | 4.5223 | 4.5223 | 3.6794 | 3.6794 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 105.118 | C1 | C2 | H9 | 112.454 | |
C1 | C2 | H10 | 112.454 | C2 | C1 | H6 | 110.145 | |
C2 | C1 | H7 | 109.777 | C2 | C1 | H8 | 109.777 | |
C2 | O3 | C4 | 114.448 | O3 | C2 | H9 | 109.161 | |
O3 | C2 | H10 | 109.161 | O3 | C4 | O5 | 124.981 | |
O3 | C4 | H11 | 108.523 | O5 | C4 | H11 | 126.497 | |
H6 | C1 | H7 | 109.172 | H6 | C1 | H8 | 109.172 | |
H7 | C1 | H8 | 108.771 | H9 | C2 | H10 | 108.387 |