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 | -154.124141 |
Energy at 298.15K | |
HF Energy | -153.521691 |
Nuclear repulsion energy | 74.511004 |
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' | 3167 | 3013 | 13.80 | |||
2 | A' | 3089 | 2939 | 10.40 | |||
3 | A' | 3017 | 2870 | 14.85 | |||
4 | A' | 1524 | 1450 | 5.44 | |||
5 | A' | 1443 | 1373 | 28.28 | |||
6 | A' | 1422 | 1353 | 9.79 | |||
7 | A' | 1385 | 1317 | 3.37 | |||
8 | A' | 1127 | 1072 | 9.56 | |||
9 | A' | 1090 | 1037 | 12.30 | |||
10 | A' | 910 | 866 | 0.06 | |||
11 | A' | 436 | 415 | 5.44 | |||
12 | A" | 3177 | 3022 | 13.11 | |||
13 | A" | 3039 | 2891 | 2.99 | |||
14 | A" | 1516 | 1442 | 5.15 | |||
15 | A" | 1283 | 1220 | 0.13 | |||
16 | A" | 867 | 825 | 0.08 | |||
17 | A" | 236 | 225 | 2.65 | |||
18 | A" | 428i | 407i | 23.94 |
A | B | C |
---|---|---|
1.32600 | 0.32333 | 0.28727 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.040 | -0.580 | 0.000 |
C2 | 0.000 | 0.514 | 0.000 |
O3 | -1.296 | 0.075 | 0.000 |
H4 | 2.040 | -0.151 | 0.000 |
H5 | 0.930 | -1.205 | 0.881 |
H6 | 0.930 | -1.205 | -0.881 |
H7 | 0.111 | 1.178 | 0.866 |
H8 | 0.111 | 1.178 | -0.866 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5096 | 2.4261 | 1.0871 | 1.0861 | 1.0861 | 2.1688 | 2.1688 | C2 | 1.5096 | 1.3678 | 2.1454 | 2.1439 | 2.1439 | 1.0970 | 1.0970 | O3 | 2.4261 | 1.3678 | 3.3428 | 2.7146 | 2.7146 | 1.9857 | 1.9857 | H4 | 1.0871 | 2.1454 | 3.3428 | 1.7656 | 1.7656 | 2.4976 | 2.4976 | H5 | 1.0861 | 2.1439 | 2.7146 | 1.7656 | 1.7628 | 2.5195 | 3.0664 | H6 | 1.0861 | 2.1439 | 2.7146 | 1.7656 | 1.7628 | 3.0664 | 2.5195 | H7 | 2.1688 | 1.0970 | 1.9857 | 2.4976 | 2.5195 | 3.0664 | 1.7328 | H8 | 2.1688 | 1.0970 | 1.9857 | 2.4976 | 3.0664 | 2.5195 | 1.7328 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 114.863 | C1 | C2 | H7 | 111.644 | |
C1 | C2 | H8 | 111.644 | C2 | C1 | H4 | 110.360 | |
C2 | C1 | H5 | 110.303 | C2 | C1 | H6 | 110.303 | |
O3 | C2 | H7 | 106.830 | O3 | C2 | H8 | 106.830 | |
H4 | C1 | H5 | 108.666 | H4 | C1 | H6 | 108.666 | |
H5 | C1 | H6 | 108.490 | H7 | C2 | H8 | 104.338 |