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 | CS trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -265.862920 |
Energy at 298.15K | -265.870038 |
HF Energy | -265.332986 |
Nuclear repulsion energy | 174.241172 |
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' | 3179 | 3035 | 16.14 | |||
2 | A' | 3115 | 2974 | 57.10 | |||
3 | A' | 3113 | 2973 | 18.83 | |||
4 | A' | 3104 | 2964 | 10.12 | |||
5 | A' | 1672 | 1596 | 141.81 | |||
6 | A' | 1614 | 1541 | 16.51 | |||
7 | A' | 1602 | 1530 | 5.36 | |||
8 | A' | 1498 | 1431 | 8.02 | |||
9 | A' | 1441 | 1376 | 12.96 | |||
10 | A' | 1437 | 1372 | 12.01 | |||
11 | A' | 1171 | 1118 | 216.68 | |||
12 | A' | 1157 | 1104 | 172.53 | |||
13 | A' | 1025 | 978 | 6.36 | |||
14 | A' | 838 | 800 | 8.69 | |||
15 | A' | 779 | 744 | 4.01 | |||
16 | A' | 368 | 351 | 7.48 | |||
17 | A' | 218 | 208 | 6.53 | |||
18 | A" | 3194 | 3050 | 25.17 | |||
19 | A" | 3157 | 3015 | 11.69 | |||
20 | A" | 1591 | 1520 | 5.35 | |||
21 | A" | 1342 | 1282 | 0.01 | |||
22 | A" | 1222 | 1167 | 5.67 | |||
23 | A" | 1051 | 1004 | 0.09 | |||
24 | A" | 862 | 823 | 1.06 | |||
25 | A" | 336 | 320 | 24.61 | |||
26 | A" | 242 | 231 | 3.22 | |||
27 | A" | 41 | 39 | 0.15 |
A | B | C |
---|---|---|
0.56194 | 0.09388 | 0.08296 |
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 | -1.133 | 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 | 1.626 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5304 | 2.4045 | 3.6868 | 4.2243 | 1.0945 | 1.0925 | 1.0925 | 2.1945 | 2.1945 | 4.4204 | C2 | 1.5304 | 1.4979 | 2.4238 | 2.7354 | 2.1667 | 2.1604 | 2.1604 | 1.0934 | 1.0934 | 3.3596 | O3 | 2.4045 | 1.4979 | 1.3838 | 2.3254 | 3.3764 | 2.6265 | 2.6265 | 2.1247 | 2.1247 | 2.0176 | C4 | 3.6868 | 2.4238 | 1.3838 | 1.2370 | 4.5500 | 3.9353 | 3.9353 | 2.6875 | 2.6875 | 1.0928 | O5 | 4.2243 | 2.7354 | 2.3254 | 1.2370 | 4.8772 | 4.6146 | 4.6146 | 2.6927 | 2.6927 | 2.0813 | H6 | 1.0945 | 2.1667 | 3.3764 | 4.5500 | 4.8772 | 1.7824 | 1.7824 | 2.5470 | 2.5470 | 5.3850 | H7 | 1.0925 | 2.1604 | 2.6265 | 3.9353 | 4.6146 | 1.7824 | 1.7763 | 3.0865 | 2.5252 | 4.5217 | H8 | 1.0925 | 2.1604 | 2.6265 | 3.9353 | 4.6146 | 1.7824 | 1.7763 | 2.5252 | 3.0865 | 4.5217 | H9 | 2.1945 | 1.0934 | 2.1247 | 2.6875 | 2.6927 | 2.5470 | 3.0865 | 2.5252 | 1.7733 | 3.6789 | H10 | 2.1945 | 1.0934 | 2.1247 | 2.6875 | 2.6927 | 2.5470 | 2.5252 | 3.0865 | 1.7733 | 3.6789 | H11 | 4.4204 | 3.3596 | 2.0176 | 1.0928 | 2.0813 | 5.3850 | 4.5217 | 4.5217 | 3.6789 | 3.6789 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 105.123 | C1 | C2 | H9 | 112.453 | |
C1 | C2 | H10 | 112.453 | C2 | C1 | H6 | 110.155 | |
C2 | C1 | H7 | 109.779 | C2 | C1 | H8 | 109.779 | |
C2 | O3 | C4 | 114.456 | O3 | C2 | H9 | 109.165 | |
O3 | C2 | H10 | 109.165 | O3 | C4 | O5 | 124.975 | |
O3 | C4 | H11 | 108.537 | O5 | C4 | H11 | 126.488 | |
H6 | C1 | H7 | 109.168 | H6 | C1 | H8 | 109.168 | |
H7 | C1 | H8 | 108.766 | H9 | C2 | H10 | 108.376 |