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 | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -154.112955 |
Energy at 298.15K | -154.117960 |
HF Energy | -153.518583 |
Nuclear repulsion energy | 75.093605 |
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 | 3904 | 3675 | 57.37 | |||
2 | A | 3167 | 2981 | 42.33 | |||
3 | A | 3140 | 2955 | 8.16 | |||
4 | A | 3093 | 2911 | 17.81 | |||
5 | A | 3011 | 2834 | 32.46 | |||
6 | A | 1514 | 1425 | 2.62 | |||
7 | A | 1490 | 1403 | 11.74 | |||
8 | A | 1480 | 1393 | 13.25 | |||
9 | A | 1411 | 1328 | 0.28 | |||
10 | A | 1307 | 1230 | 131.76 | |||
11 | A | 1231 | 1159 | 30.85 | |||
12 | A | 1079 | 1016 | 26.50 | |||
13 | A | 1043 | 982 | 5.45 | |||
14 | A | 944 | 889 | 9.40 | |||
15 | A | 619 | 582 | 15.50 | |||
16 | A | 413 | 388 | 9.05 | |||
17 | A | 363 | 341 | 119.44 | |||
18 | A | 187 | 176 | 3.96 |
A | B | C |
---|---|---|
1.53527 | 0.31664 | 0.27767 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.093 | 0.509 | -0.106 |
C2 | 1.226 | -0.164 | 0.013 |
O3 | -1.164 | -0.342 | 0.021 |
H4 | -0.232 | 1.519 | 0.261 |
H5 | 1.290 | -1.003 | -0.682 |
H6 | 2.029 | 0.535 | -0.214 |
H7 | 1.394 | -0.561 | 1.021 |
H8 | -1.969 | 0.176 | 0.002 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4858 | 1.3736 | 1.0841 | 2.1282 | 2.1251 | 2.1512 | 1.9083 | C2 | 1.4858 | 2.3966 | 2.2410 | 1.0908 | 1.0890 | 1.0965 | 3.2132 | O3 | 1.3736 | 2.3966 | 2.0955 | 2.6368 | 3.3197 | 2.7555 | 0.9576 | H4 | 1.0841 | 2.2410 | 2.0955 | 3.0929 | 2.5111 | 2.7477 | 2.2112 | H5 | 2.1282 | 1.0908 | 2.6368 | 3.0929 | 1.7695 | 1.7630 | 3.5325 | H6 | 2.1251 | 1.0890 | 3.3197 | 2.5111 | 1.7695 | 1.7690 | 4.0200 | H7 | 2.1512 | 1.0965 | 2.7555 | 2.7477 | 1.7630 | 1.7690 | 3.5908 | H8 | 1.9083 | 3.2132 | 0.9576 | 2.2112 | 3.5325 | 4.0200 | 3.5908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.437 | C1 | C2 | H6 | 110.301 | |
C1 | C2 | H7 | 111.943 | C1 | O3 | H8 | 108.571 | |
C2 | C1 | O3 | 113.835 | C2 | C1 | H4 | 120.588 | |
O3 | C1 | H4 | 116.508 | H5 | C2 | H6 | 108.545 | |
H5 | C2 | H7 | 107.413 | H6 | C2 | H7 | 108.082 |