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 | -612.503060 |
Energy at 298.15K | -612.506320 |
Nuclear repulsion energy | 147.663828 |
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' | 3210 | 3078 | 4.02 | |||
2 | A' | 3085 | 2959 | 0.56 | |||
3 | A' | 1821 | 1746 | 264.06 | |||
4 | A' | 1453 | 1394 | 11.99 | |||
5 | A' | 1375 | 1318 | 20.54 | |||
6 | A' | 1116 | 1070 | 160.81 | |||
7 | A' | 970 | 931 | 46.90 | |||
8 | A' | 597 | 572 | 143.63 | |||
9 | A' | 433 | 415 | 24.96 | |||
10 | A' | 345 | 331 | 0.64 | |||
11 | A" | 3184 | 3053 | 0.09 | |||
12 | A" | 1459 | 1399 | 11.77 | |||
13 | A" | 1032 | 990 | 1.79 | |||
14 | A" | 509 | 488 | 1.66 | |||
15 | A" | 152 | 146 | 0.01 |
A | B | C |
---|---|---|
0.33203 | 0.16207 | 0.11120 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.538 | 0.000 |
C2 | 1.493 | 0.721 | 0.000 |
O3 | -0.853 | 1.382 | 0.000 |
Cl4 | -0.452 | -1.227 | 0.000 |
H5 | 1.726 | 1.793 | 0.000 |
H6 | 1.913 | 0.228 | 0.889 |
H7 | 1.913 | 0.228 | -0.889 |
C1 | C2 | O3 | Cl4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5043 | 1.2001 | 1.8224 | 2.1342 | 2.1324 | 2.1324 | C2 | 1.5043 | 2.4378 | 2.7531 | 1.0975 | 1.0998 | 1.0998 | O3 | 1.2001 | 2.4378 | 2.6400 | 2.6118 | 3.1266 | 3.1266 | Cl4 | 1.8224 | 2.7531 | 2.6400 | 3.7240 | 2.9161 | 2.9161 | H5 | 2.1342 | 1.0975 | 2.6118 | 3.7240 | 1.8098 | 1.8098 | H6 | 2.1324 | 1.0998 | 3.1266 | 2.9161 | 1.8098 | 1.7778 | H7 | 2.1324 | 1.0998 | 3.1266 | 2.9161 | 1.8098 | 1.7778 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 109.224 | C1 | C2 | H6 | 108.951 | |
C1 | C2 | H7 | 108.951 | C2 | C1 | O3 | 128.337 | |
C2 | C1 | Cl4 | 111.340 | O3 | C1 | Cl4 | 120.322 | |
H5 | C2 | H6 | 110.907 | H5 | C2 | H7 | 110.907 | |
H6 | C2 | H7 | 107.852 |
Electronic state