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 | -2650.248420 |
Energy at 298.15K | -2650.253969 |
HF Energy | -2649.840186 |
Nuclear repulsion energy | 144.466327 |
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' | 3298 | 3134 | 1.78 | |||
2 | A' | 3252 | 3090 | 5.32 | |||
3 | A' | 3191 | 3032 | 0.03 | |||
4 | A' | 1646 | 1564 | 39.26 | |||
5 | A' | 1416 | 1345 | 10.12 | |||
6 | A' | 1296 | 1232 | 22.93 | |||
7 | A' | 1027 | 975 | 9.95 | |||
8 | A' | 635 | 604 | 19.03 | |||
9 | A' | 352 | 334 | 0.01 | |||
10 | A" | 982 | 933 | 42.80 | |||
11 | A" | 888 | 844 | 28.22 | |||
12 | A" | 591 | 562 | 14.47 |
A | B | C |
---|---|---|
1.81915 | 0.13800 | 0.12827 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.461 | -1.105 | 0.000 |
C2 | -0.446 | -2.083 | 0.000 |
Br3 | 0.000 | 0.726 | 0.000 |
H4 | 1.530 | -1.279 | 0.000 |
H5 | -0.110 | -3.115 | 0.000 |
H6 | -1.511 | -1.884 | 0.000 |
C1 | C2 | Br3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3344 | 1.8880 | 1.0834 | 2.0898 | 2.1207 | C2 | 1.3344 | 2.8445 | 2.1339 | 1.0851 | 1.0836 | Br3 | 1.8880 | 2.8445 | 2.5226 | 3.8426 | 3.0158 | H4 | 1.0834 | 2.1339 | 2.5226 | 2.4619 | 3.1012 | H5 | 2.0898 | 1.0851 | 3.8426 | 2.4619 | 1.8652 | H6 | 2.1207 | 1.0836 | 3.0158 | 3.1012 | 1.8652 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.115 | C1 | C2 | H6 | 122.234 | |
C2 | C1 | Br3 | 123.018 | C2 | C1 | H4 | 123.573 | |
Br3 | C1 | H4 | 113.409 | H5 | C2 | H6 | 118.651 |