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 | -65.787057 |
Energy at 298.15K | -65.791015 |
HF Energy | -65.459495 |
Nuclear repulsion energy | 31.698613 |
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 | 2981 | ||||
2 | A' | 2995 | 2880 | ||||
3 | A' | 2582 | 2483 | ||||
4 | A' | 1492 | 1435 | ||||
5 | A' | 1340 | 1288 | ||||
6 | A' | 1266 | 1217 | ||||
7 | A' | 1100 | 1057 | ||||
8 | A' | 974 | 937 | ||||
9 | A' | 554 | 533 | ||||
10 | A" | 3153 | 3031 | ||||
11 | A" | 2654 | 2552 | ||||
12 | A" | 1447 | 1391 | ||||
13 | A" | 1076 | 1035 | ||||
14 | A" | 687 | 661 | ||||
15 | A" | 170 | 164 |
A | B | C |
---|---|---|
3.18346 | 0.71238 | 0.65122 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.019 | -0.688 | 0.000 |
B2 | -0.019 | 0.877 | 0.000 |
H3 | 1.059 | -0.944 | 0.000 |
H4 | -0.445 | -1.145 | 0.899 |
H5 | -0.445 | -1.145 | -0.899 |
H6 | 0.017 | 1.491 | -1.028 |
H7 | 0.017 | 1.491 | 1.028 |
C1 | B2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5650 | 1.1077 | 1.0951 | 1.0951 | 2.4102 | 2.4102 | B2 | 1.5650 | 2.1157 | 2.2537 | 2.2537 | 1.1981 | 1.1981 | H3 | 1.1077 | 2.1157 | 1.7641 | 1.7641 | 2.8414 | 2.8414 | H4 | 1.0951 | 2.2537 | 1.7641 | 1.7986 | 3.2984 | 2.6800 | H5 | 1.0951 | 2.2537 | 1.7641 | 1.7986 | 2.6800 | 3.2984 | H6 | 2.4102 | 1.1981 | 2.8414 | 3.2984 | 2.6800 | 2.0554 | H7 | 2.4102 | 1.1981 | 2.8414 | 2.6800 | 3.2984 | 2.0554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | B2 | H6 | 120.874 | C1 | B2 | H7 | 120.874 | |
B2 | C1 | H3 | 103.340 | B2 | C1 | H4 | 114.661 | |
B2 | C1 | H5 | 114.661 | H3 | C1 | H4 | 106.415 | |
H3 | C1 | H5 | 106.415 | H4 | C1 | H5 | 110.401 | |
H6 | B2 | H7 | 118.137 |