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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -153.332161 |
Energy at 298.15K | -153.336310 |
HF Energy | -152.887136 |
Nuclear repulsion energy | 70.054221 |
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' | 3743 | 3527 | 33.66 | |||
2 | A' | 3335 | 3143 | 6.57 | |||
3 | A' | 3275 | 3085 | 6.49 | |||
4 | A' | 3228 | 3041 | 4.86 | |||
5 | A' | 1742 | 1642 | 125.96 | |||
6 | A' | 1494 | 1408 | 16.50 | |||
7 | A' | 1392 | 1312 | 1.28 | |||
8 | A' | 1360 | 1281 | 5.93 | |||
9 | A' | 1147 | 1081 | 188.45 | |||
10 | A' | 981 | 925 | 9.21 | |||
11 | A' | 496 | 467 | 13.52 | |||
12 | A" | 1005 | 947 | 35.54 | |||
13 | A" | 806 | 759 | 63.93 | |||
14 | A" | 723 | 682 | 0.72 | |||
15 | A" | 473 | 446 | 132.71 |
A | B | C |
---|---|---|
2.00643 | 0.34971 | 0.29780 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.217 | -0.107 | 0.000 |
C2 | 0.000 | 0.445 | 0.000 |
O3 | -1.198 | -0.214 | 0.000 |
H4 | 1.367 | -1.182 | 0.000 |
H5 | 2.095 | 0.523 | 0.000 |
H6 | -0.160 | 1.517 | 0.000 |
H7 | -1.018 | -1.171 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3360 | 2.4170 | 1.0855 | 1.0812 | 2.1295 | 2.4752 | C2 | 1.3360 | 1.3669 | 2.1250 | 2.0968 | 1.0847 | 1.9099 | O3 | 2.4170 | 1.3669 | 2.7418 | 3.3746 | 2.0184 | 0.9744 | H4 | 1.0855 | 2.1250 | 2.7418 | 1.8542 | 3.1017 | 2.3852 | H5 | 1.0812 | 2.0968 | 3.3746 | 1.8542 | 2.4649 | 3.5445 | H6 | 2.1295 | 1.0847 | 2.0184 | 3.1017 | 2.4649 | 2.8224 | H7 | 2.4752 | 1.9099 | 0.9744 | 2.3852 | 3.5445 | 2.8224 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 126.814 | C1 | C2 | H6 | 122.881 | |
C2 | C1 | H4 | 122.361 | C2 | C1 | H5 | 119.956 | |
C2 | O3 | H7 | 108.153 | O3 | C2 | H6 | 110.305 | |
H4 | C1 | H5 | 117.682 |