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 | -65.856593 |
Energy at 298.15K | |
HF Energy | -65.774598 |
Nuclear repulsion energy | 31.694968 |
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' | 3100 | 2983 | 14.56 | |||
2 | A' | 2992 | 2879 | 4.39 | |||
3 | A' | 2584 | 2486 | 112.79 | |||
4 | A' | 1463 | 1408 | 2.06 | |||
5 | A' | 1319 | 1270 | 71.31 | |||
6 | A' | 1247 | 1200 | 17.67 | |||
7 | A' | 1086 | 1045 | 59.49 | |||
8 | A' | 975 | 939 | 11.15 | |||
9 | A' | 549 | 528 | 0.67 | |||
10 | A" | 3154 | 3035 | 17.76 | |||
11 | A" | 2655 | 2554 | 157.95 | |||
12 | A" | 1414 | 1361 | 3.73 | |||
13 | A" | 1062 | 1022 | 18.27 | |||
14 | A" | 679 | 653 | 1.55 | |||
15 | A" | 161 | 155 | 1.10 |
A | B | C |
---|---|---|
3.17288 | 0.71498 | 0.65260 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.019 | -0.685 | 0.000 |
B2 | -0.019 | 0.874 | 0.000 |
H3 | 1.060 | -0.949 | 0.000 |
H4 | -0.440 | -1.149 | 0.901 |
H5 | -0.440 | -1.149 | -0.901 |
H6 | 0.014 | 1.491 | -1.032 |
H7 | 0.014 | 1.491 | 1.032 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5590 | 1.1108 | 1.0975 | 1.0975 | 2.4087 | 2.4087 | B2 | 1.5590 | 2.1190 | 2.2547 | 2.2547 | 1.2032 | 1.2032 | H3 | 1.1108 | 2.1190 | 1.7611 | 1.7611 | 2.8491 | 2.8491 | H4 | 1.0975 | 2.2547 | 1.7611 | 1.8013 | 3.3038 | 2.6825 | H5 | 1.0975 | 2.2547 | 1.7611 | 1.8013 | 2.6825 | 3.3038 | H6 | 2.4087 | 1.2032 | 2.8491 | 3.3038 | 2.6825 | 2.0648 | H7 | 2.4087 | 1.2032 | 2.8491 | 2.6825 | 3.3038 | 2.0648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.850 | C1 | B2 | H7 | 120.850 | |
B2 | C1 | H3 | 103.793 | B2 | C1 | H4 | 115.040 | |
B2 | C1 | H5 | 115.040 | H3 | C1 | H4 | 105.785 | |
H3 | C1 | H5 | 105.785 | H4 | C1 | H5 | 110.289 | |
H6 | B2 | H7 | 118.203 |