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 | -229.016292 |
Energy at 298.15K | -229.022317 |
HF Energy | -228.303462 |
Nuclear repulsion energy | 123.812437 |
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' | 3148 | 3004 | 20.16 | |||
2 | A' | 3092 | 2950 | 14.94 | |||
3 | A' | 3068 | 2927 | 12.27 | |||
4 | A' | 1536 | 1465 | 3.94 | |||
5 | A' | 1522 | 1452 | 1.64 | |||
6 | A' | 1452 | 1386 | 23.21 | |||
7 | A' | 1408 | 1343 | 8.01 | |||
8 | A' | 1170 | 1116 | 7.86 | |||
9 | A' | 1148 | 1095 | 19.44 | |||
10 | A' | 1064 | 1015 | 12.86 | |||
11 | A' | 885 | 844 | 3.50 | |||
12 | A' | 516 | 493 | 8.37 | |||
13 | A' | 314 | 299 | 1.64 | |||
14 | A" | 3160 | 3015 | 39.40 | |||
15 | A" | 3138 | 2994 | 0.87 | |||
16 | A" | 1505 | 1436 | 5.59 | |||
17 | A" | 1304 | 1244 | 0.74 | |||
18 | A" | 1184 | 1130 | 5.18 | |||
19 | A" | 818 | 781 | 0.29 | |||
20 | A" | 235 | 224 | 0.50 | |||
21 | A" | 89 | 85 | 0.14 |
A | B | C |
---|---|---|
1.11174 | 0.14776 | 0.13723 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.500 | 0.905 | 0.000 |
C2 | 0.000 | 0.670 | 0.000 |
O3 | -0.206 | -0.765 | 0.000 |
O4 | -1.499 | -1.048 | 0.000 |
H5 | 1.701 | 1.981 | 0.000 |
H6 | 1.959 | 0.463 | 0.890 |
H7 | 1.959 | 0.463 | -0.890 |
H8 | -0.487 | 1.074 | -0.893 |
H9 | -0.487 | 1.074 | 0.893 |
C1 | C2 | O3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5179 | 2.3873 | 3.5786 | 1.0951 | 1.0944 | 1.0944 | 2.1842 | 2.1842 | C2 | 1.5179 | 1.4499 | 2.2798 | 2.1480 | 2.1615 | 2.1615 | 1.0941 | 1.0941 | O3 | 2.3873 | 1.4499 | 1.3238 | 3.3440 | 2.6437 | 2.6437 | 2.0638 | 2.0638 | O4 | 3.5786 | 2.2798 | 1.3238 | 4.4066 | 3.8775 | 3.8775 | 2.5147 | 2.5147 | H5 | 1.0951 | 2.1480 | 3.3440 | 4.4066 | 1.7783 | 1.7783 | 2.5312 | 2.5312 | H6 | 1.0944 | 2.1615 | 2.6437 | 3.8775 | 1.7783 | 1.7796 | 3.0873 | 2.5207 | H7 | 1.0944 | 2.1615 | 2.6437 | 3.8775 | 1.7783 | 1.7796 | 2.5207 | 3.0873 | H8 | 2.1842 | 1.0941 | 2.0638 | 2.5147 | 2.5312 | 3.0873 | 2.5207 | 1.7853 | H9 | 2.1842 | 1.0941 | 2.0638 | 2.5147 | 2.5312 | 2.5207 | 3.0873 | 1.7853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.080 | C1 | C2 | H8 | 112.473 | |
C1 | C2 | H9 | 112.473 | C2 | C1 | H5 | 109.518 | |
C2 | C1 | H6 | 110.621 | C2 | C1 | H7 | 110.621 | |
C2 | O3 | O4 | 110.477 | O3 | C2 | H8 | 107.606 | |
O3 | C2 | H9 | 107.606 | H5 | C1 | H6 | 108.619 | |
H5 | C1 | H7 | 108.619 | H6 | C1 | H7 | 108.792 | |
H8 | C2 | H9 | 109.346 |