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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -152.829963 |
Energy at 298.15K | -152.832516 |
HF Energy | -152.337782 |
Nuclear repulsion energy | 63.881920 |
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' | 3346 | 3174 | 1.97 | |||
2 | A' | 3212 | 3047 | 1.58 | |||
3 | A' | 2947 | 2795 | 138.06 | |||
4 | A' | 1982 | 1880 | 465.09 | |||
5 | A' | 1487 | 1410 | 16.81 | |||
6 | A' | 1446 | 1371 | 7.72 | |||
7 | A' | 1138 | 1080 | 61.30 | |||
8 | A' | 944 | 895 | 11.05 | |||
9 | A' | 507 | 481 | 14.91 | |||
10 | A" | 1075 | 1019 | 4.90 | |||
11 | A" | 662 | 628 | 40.09 | |||
12 | A" | 359 | 340 | 0.67 |
A | B | C |
---|---|---|
2.29309 | 0.37902 | 0.32526 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.428 | 0.000 |
H2 | 0.402 | 1.465 | 0.000 |
C3 | 1.027 | -0.615 | 0.000 |
O4 | -1.170 | 0.209 | 0.000 |
H5 | 2.081 | -0.365 | 0.000 |
H6 | 0.711 | -1.650 | 0.000 |
C1 | H2 | C3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.1122 | 1.4642 | 1.1902 | 2.2267 | 2.1962 | H2 | 1.1122 | 2.1720 | 2.0126 | 2.4830 | 3.1301 | C3 | 1.4642 | 2.1720 | 2.3466 | 1.0825 | 1.0823 | O4 | 1.1902 | 2.0126 | 2.3466 | 3.3007 | 2.6438 | H5 | 2.2267 | 2.4830 | 1.0825 | 3.3007 | 1.8784 | H6 | 2.1962 | 3.1301 | 1.0823 | 2.6438 | 1.8784 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H5 | 121.205 | C1 | C3 | H6 | 118.408 | |
H2 | C1 | C3 | 114.225 | H2 | C1 | O4 | 121.843 | |
C3 | C1 | O4 | 123.932 | H5 | C3 | H6 | 120.387 |