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 | -153.926154 |
Energy at 298.15K | -153.931206 |
HF Energy | -153.470714 |
Nuclear repulsion energy | 74.943499 |
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 | 3889 | 3658 | 61.94 | |||
2 | A | 3235 | 3042 | 44.22 | |||
3 | A | 3221 | 3030 | 7.97 | |||
4 | A | 3181 | 2992 | 14.50 | |||
5 | A | 3087 | 2904 | 25.48 | |||
6 | A | 1539 | 1448 | 1.92 | |||
7 | A | 1514 | 1424 | 9.77 | |||
8 | A | 1489 | 1400 | 26.12 | |||
9 | A | 1428 | 1343 | 2.53 | |||
10 | A | 1292 | 1216 | 101.47 | |||
11 | A | 1224 | 1151 | 62.55 | |||
12 | A | 1085 | 1021 | 25.04 | |||
13 | A | 1068 | 1004 | 16.78 | |||
14 | A | 955 | 898 | 13.37 | |||
15 | A | 680 | 640 | 15.15 | |||
16 | A | 422 | 397 | 11.41 | |||
17 | A | 363 | 341 | 146.97 | |||
18 | A | 196 | 184 | 6.54 |
A | B | C |
---|---|---|
1.51361 | 0.31725 | 0.27778 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.087 | 0.518 | -0.115 |
C2 | 1.223 | -0.169 | 0.014 |
O3 | -1.163 | -0.342 | 0.024 |
H4 | -0.224 | 1.516 | 0.289 |
H5 | 1.276 | -1.011 | -0.675 |
H6 | 2.034 | 0.521 | -0.217 |
H7 | 1.380 | -0.556 | 1.026 |
H8 | -1.983 | 0.167 | -0.008 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4849 | 1.3843 | 1.0849 | 2.1236 | 2.1233 | 2.1466 | 1.9311 | C2 | 1.4849 | 2.3923 | 2.2378 | 1.0896 | 1.0888 | 1.0953 | 3.2236 | O3 | 1.3843 | 2.3923 | 2.0980 | 2.6235 | 3.3198 | 2.7415 | 0.9653 | H4 | 1.0849 | 2.2378 | 2.0980 | 3.0927 | 2.5189 | 2.7218 | 2.2365 | H5 | 2.1236 | 1.0896 | 2.6235 | 3.0927 | 1.7698 | 1.7642 | 3.5284 | H6 | 2.1233 | 1.0888 | 3.3198 | 2.5189 | 1.7698 | 1.7697 | 4.0377 | H7 | 2.1466 | 1.0953 | 2.7415 | 2.7218 | 1.7642 | 1.7697 | 3.5917 | H8 | 1.9311 | 3.2236 | 0.9653 | 2.2365 | 3.5284 | 4.0377 | 3.5917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.203 | C1 | C2 | H6 | 110.230 | |
C1 | C2 | H7 | 111.708 | C1 | O3 | H8 | 109.251 | |
C2 | C1 | O3 | 112.935 | C2 | C1 | H4 | 120.303 | |
O3 | C1 | H4 | 115.820 | H5 | C2 | H6 | 108.666 | |
H5 | C2 | H7 | 107.697 | H6 | C2 | H7 | 108.242 |