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 | -688.481621 |
Energy at 298.15K | -688.485392 |
HF Energy | -687.569583 |
Nuclear repulsion energy | 263.229616 |
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' | 3315 | 3194 | 0.04 | |||
2 | A' | 3298 | 3178 | 0.56 | |||
3 | A' | 3277 | 3157 | 1.80 | |||
4 | A' | 1628 | 1568 | 18.22 | |||
5 | A' | 1550 | 1493 | 62.88 | |||
6 | A' | 1409 | 1358 | 11.02 | |||
7 | A' | 1247 | 1201 | 20.71 | |||
8 | A' | 1211 | 1167 | 49.83 | |||
9 | A' | 1144 | 1102 | 5.38 | |||
10 | A' | 1086 | 1046 | 18.30 | |||
11 | A' | 1025 | 988 | 23.85 | |||
12 | A' | 930 | 896 | 26.12 | |||
13 | A' | 889 | 857 | 2.02 | |||
14 | A' | 496 | 478 | 3.46 | |||
15 | A' | 311 | 300 | 0.59 | |||
16 | A" | 836 | 805 | 0.01 | |||
17 | A" | 798 | 768 | 22.61 | |||
18 | A" | 737 | 710 | 57.70 | |||
19 | A" | 612 | 590 | 4.57 | |||
20 | A" | 591 | 570 | 5.55 | |||
21 | A" | 221 | 213 | 2.17 |
A | B | C |
---|---|---|
0.30396 | 0.07044 | 0.05719 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.270 | 0.000 |
C2 | 1.321 | -0.082 | 0.000 |
C3 | 1.324 | -1.535 | 0.000 |
C4 | 0.011 | -1.922 | 0.000 |
O5 | -0.820 | -0.820 | 0.000 |
Cl6 | -0.779 | 1.803 | 0.000 |
H7 | 2.169 | 0.598 | 0.000 |
H8 | 2.191 | -2.194 | 0.000 |
H9 | -0.489 | -2.886 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3665 | 2.2380 | 2.1912 | 1.3636 | 1.7201 | 2.1940 | 3.2963 | 3.1936 | C2 | 1.3665 | 1.4530 | 2.2580 | 2.2642 | 2.8217 | 1.0874 | 2.2838 | 3.3375 | C3 | 2.2380 | 1.4530 | 1.3683 | 2.2599 | 3.9452 | 2.2943 | 1.0887 | 2.2610 | C4 | 2.1912 | 2.2580 | 1.3683 | 1.3802 | 3.8077 | 3.3173 | 2.1964 | 1.0867 | O5 | 1.3636 | 2.2642 | 2.2599 | 1.3802 | 2.6234 | 3.3085 | 3.3093 | 2.0928 | Cl6 | 1.7201 | 2.8217 | 3.9452 | 3.8077 | 2.6234 | 3.1852 | 4.9792 | 4.6985 | H7 | 2.1940 | 1.0874 | 2.2943 | 3.3173 | 3.3085 | 3.1852 | 2.7914 | 4.3825 | H8 | 3.2963 | 2.2838 | 1.0887 | 2.1964 | 3.3093 | 4.9792 | 2.7914 | 2.7679 | H9 | 3.1936 | 3.3375 | 2.2610 | 1.0867 | 2.0928 | 4.6985 | 4.3825 | 2.7679 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.033 | C1 | C2 | H7 | 126.401 | |
C1 | O5 | C4 | 105.992 | C2 | C1 | O5 | 112.064 | |
C2 | C1 | Cl6 | 131.834 | C2 | C3 | C4 | 106.287 | |
C2 | C3 | H8 | 127.343 | C3 | C2 | H7 | 128.565 | |
C3 | C4 | O5 | 110.624 | C3 | C4 | H9 | 133.823 | |
C4 | C3 | H8 | 126.371 | O5 | C1 | Cl6 | 116.102 | |
O5 | C4 | H9 | 115.553 |