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 | -191.345825 |
Energy at 298.15K | -191.349590 |
HF Energy | -190.760773 |
Nuclear repulsion energy | 102.978061 |
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' | 3303 | 3099 | 6.87 | |||
2 | A' | 3252 | 3052 | 1.11 | |||
3 | A' | 3211 | 3013 | 3.73 | |||
4 | A' | 3003 | 2818 | 79.72 | |||
5 | A' | 1875 | 1760 | 154.08 | |||
6 | A' | 1740 | 1633 | 2.48 | |||
7 | A' | 1506 | 1413 | 9.05 | |||
8 | A' | 1441 | 1352 | 4.17 | |||
9 | A' | 1335 | 1252 | 2.70 | |||
10 | A' | 1215 | 1140 | 30.32 | |||
11 | A' | 953 | 894 | 18.39 | |||
12 | A' | 586 | 549 | 6.23 | |||
13 | A' | 327 | 307 | 10.98 | |||
14 | A" | 1044 | 980 | 5.23 | |||
15 | A" | 1029 | 966 | 21.84 | |||
16 | A" | 986 | 925 | 35.33 | |||
17 | A" | 610 | 572 | 10.23 | |||
18 | A" | 161 | 151 | 5.49 |
A | B | C |
---|---|---|
1.59216 | 0.15517 | 0.14139 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.133 | -0.751 | 0.000 |
C2 | 0.000 | 0.703 | 0.000 |
C3 | 1.206 | 1.295 | 0.000 |
O4 | -1.217 | -1.311 | 0.000 |
H5 | 0.779 | -1.361 | 0.000 |
H6 | -0.916 | 1.285 | 0.000 |
H7 | 1.308 | 2.374 | 0.000 |
H8 | 2.122 | 0.709 | 0.000 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4601 | 2.4451 | 1.2199 | 1.0970 | 2.1810 | 3.4412 | 2.6861 | C2 | 1.4601 | 1.3436 | 2.3534 | 2.2059 | 1.0849 | 2.1220 | 2.1216 | C3 | 2.4451 | 1.3436 | 3.5585 | 2.6897 | 2.1221 | 1.0841 | 1.0866 | O4 | 1.2199 | 2.3534 | 3.5585 | 1.9958 | 2.6137 | 4.4673 | 3.9020 | H5 | 1.0970 | 2.2059 | 2.6897 | 1.9958 | 3.1417 | 3.7721 | 2.4673 | H6 | 2.1810 | 1.0849 | 2.1221 | 2.6137 | 3.1417 | 2.4762 | 3.0915 | H7 | 3.4412 | 2.1220 | 1.0841 | 4.4673 | 3.7721 | 2.4762 | 1.8532 | H8 | 2.6861 | 2.1216 | 1.0866 | 3.9020 | 2.4673 | 3.0915 | 1.8532 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.352 | C1 | C2 | H6 | 117.195 | |
C2 | C1 | O4 | 122.589 | C2 | C1 | H5 | 118.549 | |
C2 | C3 | H7 | 121.501 | C2 | C3 | H8 | 121.262 | |
C3 | C2 | H6 | 121.453 | O4 | C1 | H5 | 118.862 | |
H7 | C3 | H8 | 117.237 |