Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 2A |
hartrees | |
---|---|
Energy at 0K | -154.335218 |
Energy at 298.15K | -154.340177 |
HF Energy | -154.132828 |
Nuclear repulsion energy | 75.144785 |
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 | 3848 | 3692 | 62.82 | |||
2 | A | 3171 | 3042 | 34.29 | |||
3 | A | 3130 | 3003 | 9.51 | |||
4 | A | 3075 | 2950 | 15.14 | |||
5 | A | 2989 | 2868 | 39.35 | |||
6 | A | 1505 | 1444 | 1.74 | |||
7 | A | 1482 | 1422 | 9.21 | |||
8 | A | 1459 | 1400 | 19.43 | |||
9 | A | 1405 | 1348 | 0.25 | |||
10 | A | 1280 | 1228 | 107.52 | |||
11 | A | 1213 | 1164 | 53.83 | |||
12 | A | 1068 | 1024 | 32.95 | |||
13 | A | 1031 | 990 | 5.25 | |||
14 | A | 936 | 898 | 11.19 | |||
15 | A | 567 | 544 | 17.56 | |||
16 | A | 412 | 395 | 8.82 | |||
17 | A | 364 | 349 | 119.10 | |||
18 | A | 183 | 176 | 4.06 |
A | B | C |
---|---|---|
1.54743 | 0.31659 | 0.27773 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.089 | 0.506 | -0.098 |
C2 | 1.225 | -0.164 | 0.012 |
O3 | -1.165 | -0.340 | 0.019 |
H4 | -0.233 | 1.523 | 0.241 |
H5 | 1.300 | -0.986 | -0.701 |
H6 | 2.026 | 0.542 | -0.192 |
H7 | 1.392 | -0.585 | 1.010 |
H8 | -1.978 | 0.171 | 0.004 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4783 | 1.3742 | 1.0813 | 2.1252 | 2.1167 | 2.1472 | 1.9217 | C2 | 1.4783 | 2.3963 | 2.2411 | 1.0901 | 1.0875 | 1.0965 | 3.2202 | O3 | 1.3742 | 2.3963 | 2.0942 | 2.6483 | 3.3175 | 2.7533 | 0.9602 | H4 | 1.0813 | 2.2411 | 2.0942 | 3.0869 | 2.5003 | 2.7706 | 2.2195 | H5 | 2.1252 | 1.0901 | 2.6483 | 3.0869 | 1.7665 | 1.7595 | 3.5471 | H6 | 2.1167 | 1.0875 | 3.3175 | 2.5003 | 1.7665 | 1.7662 | 4.0258 | H7 | 2.1472 | 1.0965 | 2.7533 | 2.7706 | 1.7595 | 1.7662 | 3.5972 | H8 | 1.9217 | 3.2202 | 0.9602 | 2.2195 | 3.5471 | 4.0258 | 3.5972 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 110.764 | C1 | C2 | H6 | 110.244 | |
C1 | C2 | H7 | 112.161 | C1 | O3 | H8 | 109.535 | |
C2 | C1 | O3 | 114.249 | C2 | C1 | H4 | 121.453 | |
O3 | C1 | H4 | 116.546 | H5 | C2 | H6 | 108.431 | |
H5 | C2 | H7 | 107.162 | H6 | C2 | H7 | 107.935 |