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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -117.550127 |
Energy at 298.15K | |
HF Energy | -117.081096 |
Nuclear repulsion energy | 70.137763 |
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' | 3266 | 3266 | 17.44 | |||
2 | A' | 3181 | 3181 | 11.44 | |||
3 | A' | 3168 | 3168 | 23.46 | |||
4 | A' | 3151 | 3151 | 7.63 | |||
5 | A' | 3059 | 3059 | 25.68 | |||
6 | A' | 1735 | 1735 | 7.39 | |||
7 | A' | 1496 | 1496 | 10.06 | |||
8 | A' | 1459 | 1459 | 0.52 | |||
9 | A' | 1412 | 1412 | 0.61 | |||
10 | A' | 1322 | 1322 | 0.39 | |||
11 | A' | 1197 | 1197 | 0.21 | |||
12 | A' | 946 | 946 | 4.51 | |||
13 | A' | 943 | 943 | 0.04 | |||
14 | A' | 422 | 422 | 0.77 | |||
15 | A" | 3129 | 3129 | 22.40 | |||
16 | A" | 1482 | 1482 | 5.39 | |||
17 | A" | 1070 | 1070 | 2.42 | |||
18 | A" | 1020 | 1020 | 11.43 | |||
19 | A" | 932 | 932 | 31.99 | |||
20 | A" | 584 | 584 | 9.18 | |||
21 | A" | 200 | 200 | 0.36 |
A | B | C |
---|---|---|
1.52497 | 0.30607 | 0.26780 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.148 | -0.498 | 0.000 |
C2 | 0.000 | 0.482 | 0.000 |
C3 | 1.301 | 0.137 | 0.000 |
H4 | 1.613 | -0.915 | 0.000 |
H5 | 2.093 | 0.893 | 0.000 |
H6 | -0.266 | 1.548 | 0.000 |
H7 | -0.783 | -1.539 | 0.000 |
H8 | -1.789 | -0.355 | 0.889 |
H9 | -1.789 | -0.355 | -0.889 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5087 | 2.5295 | 2.7920 | 3.5264 | 2.2281 | 1.1033 | 1.1053 | 1.1053 | C2 | 1.5087 | 1.3460 | 2.1337 | 2.1330 | 1.0995 | 2.1671 | 2.1656 | 2.1656 | C3 | 2.5295 | 1.3460 | 1.0971 | 1.0952 | 2.1091 | 2.6743 | 3.2527 | 3.2527 | H4 | 2.7920 | 2.1337 | 1.0971 | 1.8711 | 3.0983 | 2.4760 | 3.5606 | 3.5606 | H5 | 3.5264 | 2.1330 | 1.0952 | 1.8711 | 2.4480 | 3.7667 | 4.1733 | 4.1733 | H6 | 2.2281 | 1.0995 | 2.1091 | 3.0983 | 2.4480 | 3.1306 | 2.5946 | 2.5946 | H7 | 1.1033 | 2.1671 | 2.6743 | 2.4760 | 3.7667 | 3.1306 | 1.7901 | 1.7901 | H8 | 1.1053 | 2.1656 | 3.2527 | 3.5606 | 4.1733 | 2.5946 | 1.7901 | 1.7772 | H9 | 1.1053 | 2.1656 | 3.2527 | 3.5606 | 4.1733 | 2.5946 | 1.7901 | 1.7772 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.673 | C1 | C2 | H6 | 116.484 | |
C2 | C1 | H7 | 111.188 | C2 | C1 | H8 | 110.945 | |
C2 | C1 | H9 | 110.945 | C2 | C3 | H4 | 121.368 | |
C2 | C3 | H5 | 121.447 | C3 | C2 | H6 | 118.843 | |
H4 | C3 | H5 | 117.185 | H7 | C1 | H8 | 108.294 | |
H7 | C1 | H9 | 108.294 | H8 | C1 | H9 | 107.023 |