Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2621.302543 |
Energy at 298.15K | -2621.308043 |
HF Energy | -2621.167412 |
Nuclear repulsion energy | 143.270651 |
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' | 3616 | 3152 | 0.46 | |||
2 | A' | 3500 | 3052 | 1.67 | |||
3 | A' | 3457 | 3014 | 15.02 | |||
4 | A' | 1764 | 1538 | 14.20 | |||
5 | A' | 1555 | 1356 | 18.87 | |||
6 | A' | 1414 | 1233 | 15.10 | |||
7 | A' | 1123 | 979 | 4.13 | |||
8 | A' | 716 | 625 | 9.15 | |||
9 | A' | 364 | 318 | 0.44 | |||
10 | A" | 1101 | 960 | 9.85 | |||
11 | A" | 975 | 850 | 11.95 | |||
12 | A" | 627 | 546 | 1.04 |
A | B | C |
---|---|---|
1.81620 | 0.13524 | 0.12587 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.459 | -1.103 | 0.000 |
C2 | -0.443 | -2.108 | 0.000 |
Br3 | 0.000 | 0.733 | 0.000 |
H4 | 1.541 | -1.316 | 0.000 |
H5 | -0.109 | -3.154 | 0.000 |
H6 | -1.527 | -1.927 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3500 | 1.8930 | 1.1030 | 2.1281 | 2.1493 | C2 | 1.3500 | 2.8753 | 2.1366 | 1.0987 | 1.0986 | Br3 | 1.8930 | 2.8753 | 2.5638 | 3.8891 | 3.0667 | H4 | 1.1030 | 2.1366 | 2.5638 | 2.4704 | 3.1281 | H5 | 2.1281 | 1.0987 | 3.8891 | 2.4704 | 1.8757 | H6 | 2.1493 | 1.0986 | 3.0667 | 3.1281 | 1.8757 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 120.355 | C1 | C2 | H6 | 122.423 | |
C2 | C1 | Br3 | 124.053 | C2 | C1 | H4 | 120.825 | |
Br3 | C1 | H4 | 115.122 | H5 | C2 | H6 | 117.222 |