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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -154.023539 |
Energy at 298.15K | |
HF Energy | -153.477056 |
Nuclear repulsion energy | 74.081913 |
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' | 3169 | 3003 | 17.51 | |||
2 | A' | 3089 | 2926 | 10.03 | |||
3 | A' | 2998 | 2840 | 19.35 | |||
4 | A' | 1528 | 1448 | 4.08 | |||
5 | A' | 1450 | 1374 | 24.01 | |||
6 | A' | 1432 | 1357 | 7.30 | |||
7 | A' | 1390 | 1317 | 4.30 | |||
8 | A' | 1122 | 1063 | 6.84 | |||
9 | A' | 1102 | 1044 | 13.33 | |||
10 | A' | 910 | 862 | 0.03 | |||
11 | A' | 426 | 403 | 5.60 | |||
12 | A" | 3178 | 3011 | 16.95 | |||
13 | A" | 2983 | 2826 | 7.47 | |||
14 | A" | 1510 | 1431 | 4.27 | |||
15 | A" | 1123 | 1064 | 0.32 | |||
16 | A" | 782 | 741 | 2.44 | |||
17 | A" | 233 | 221 | 1.00 | |||
18 | A" | 975i | 923i | 44.98 |
A | B | C |
---|---|---|
1.30338 | 0.32037 | 0.28412 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.047 | -0.586 | 0.000 |
C2 | 0.000 | 0.522 | 0.000 |
O3 | -1.304 | 0.075 | 0.000 |
H4 | 2.057 | -0.168 | 0.000 |
H5 | 0.932 | -1.215 | 0.885 |
H6 | 0.932 | -1.215 | -0.885 |
H7 | 0.113 | 1.188 | 0.872 |
H8 | 0.113 | 1.188 | -0.872 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5246 | 2.4417 | 1.0933 | 1.0919 | 1.0919 | 2.1863 | 2.1863 | C2 | 1.5246 | 1.3781 | 2.1697 | 2.1611 | 2.1611 | 1.1028 | 1.1028 | O3 | 2.4417 | 1.3781 | 3.3694 | 2.7285 | 2.7285 | 2.0015 | 2.0015 | H4 | 1.0933 | 2.1697 | 3.3694 | 1.7738 | 1.7738 | 2.5253 | 2.5253 | H5 | 1.0919 | 2.1611 | 2.7285 | 1.7738 | 1.7698 | 2.5391 | 3.0875 | H6 | 1.0919 | 2.1611 | 2.7285 | 1.7738 | 1.7698 | 3.0875 | 2.5391 | H7 | 2.1863 | 1.1028 | 2.0015 | 2.5253 | 2.5391 | 3.0875 | 1.7433 | H8 | 2.1863 | 1.1028 | 2.0015 | 2.5253 | 3.0875 | 2.5391 | 1.7433 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 114.439 | C1 | C2 | H7 | 111.622 | |
C1 | C2 | H8 | 111.622 | C2 | C1 | H4 | 110.876 | |
C2 | C1 | H5 | 110.270 | C2 | C1 | H6 | 110.270 | |
O3 | C2 | H7 | 107.042 | O3 | C2 | H8 | 107.042 | |
H4 | C1 | H5 | 108.537 | H4 | C1 | H6 | 108.537 | |
H5 | C1 | H6 | 108.280 | H7 | C2 | H8 | 104.446 |