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 | -153.913205 |
Energy at 298.15K | -153.918289 |
HF Energy | -153.464445 |
Nuclear repulsion energy | 75.041465 |
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 | 3907 | 3659 | 46.37 | |||
2 | A | 3239 | 3034 | 31.37 | |||
3 | A | 3215 | 3011 | 32.41 | |||
4 | A | 3191 | 2989 | 18.89 | |||
5 | A | 3099 | 2903 | 22.93 | |||
6 | A | 1556 | 1457 | 1.39 | |||
7 | A | 1531 | 1434 | 7.01 | |||
8 | A | 1505 | 1409 | 23.20 | |||
9 | A | 1440 | 1349 | 1.14 | |||
10 | A | 1312 | 1229 | 120.94 | |||
11 | A | 1241 | 1163 | 39.35 | |||
12 | A | 1096 | 1027 | 20.16 | |||
13 | A | 1077 | 1008 | 21.39 | |||
14 | A | 962 | 901 | 10.47 | |||
15 | A | 693 | 649 | 13.60 | |||
16 | A | 421 | 394 | 11.67 | |||
17 | A | 379 | 355 | 139.27 | |||
18 | A | 199 | 187 | 3.91 |
A | B | C |
---|---|---|
1.51457 | 0.31826 | 0.27857 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.090 | 0.517 | -0.115 |
C2 | 1.222 | -0.167 | 0.013 |
O3 | -1.161 | -0.343 | 0.025 |
H4 | -0.220 | 1.515 | 0.293 |
H5 | 1.270 | -1.015 | -0.669 |
H6 | 2.032 | 0.518 | -0.227 |
H7 | 1.387 | -0.549 | 1.026 |
H8 | -1.972 | 0.176 | -0.014 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4855 | 1.3804 | 1.0858 | 2.1224 | 2.1250 | 2.1494 | 1.9150 | C2 | 1.4855 | 2.3889 | 2.2331 | 1.0892 | 1.0882 | 1.0944 | 3.2121 | O3 | 1.3804 | 2.3889 | 2.0999 | 2.6154 | 3.3162 | 2.7447 | 0.9637 | H4 | 1.0858 | 2.2331 | 2.0999 | 3.0897 | 2.5166 | 2.7161 | 2.2268 | H5 | 2.1224 | 1.0892 | 2.6154 | 3.0897 | 1.7685 | 1.7614 | 3.5149 | H6 | 2.1250 | 1.0882 | 3.3162 | 2.5166 | 1.7685 | 1.7676 | 4.0239 | H7 | 2.1494 | 1.0944 | 2.7447 | 2.7161 | 1.7614 | 1.7676 | 3.5900 | H8 | 1.9150 | 3.2121 | 0.9637 | 2.2268 | 3.5149 | 4.0239 | 3.5900 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.093 | C1 | C2 | H6 | 110.360 | |
C1 | C2 | H7 | 111.953 | C1 | O3 | H8 | 108.252 | |
C2 | C1 | O3 | 112.887 | C2 | C1 | H4 | 119.759 | |
O3 | C1 | H4 | 116.232 | H5 | C2 | H6 | 108.625 | |
H5 | C2 | H7 | 107.540 | H6 | C2 | H7 | 108.162 |