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 | -44.523420 |
Energy at 298.15K | -44.529189 |
HF Energy | -44.181853 |
Nuclear repulsion energy | 67.997752 |
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' | 3641 | 3553 | 13.16 | |||
2 | A' | 3076 | 3002 | 17.98 | |||
3 | A' | 2998 | 2926 | 35.67 | |||
4 | A' | 1547 | 1510 | 0.70 | |||
5 | A' | 1507 | 1470 | 3.93 | |||
6 | A' | 1451 | 1416 | 1.50 | |||
7 | A' | 1328 | 1297 | 11.32 | |||
8 | A' | 1221 | 1191 | 42.97 | |||
9 | A' | 1028 | 1004 | 34.12 | |||
10 | A' | 973 | 949 | 60.02 | |||
11 | A' | 718 | 701 | 73.90 | |||
12 | A' | 363 | 355 | 4.03 | |||
13 | A' | 236 | 231 | 15.12 | |||
14 | A" | 3178 | 3102 | 13.86 | |||
15 | A" | 3073 | 2999 | 39.10 | |||
16 | A" | 1304 | 1273 | 0.04 | |||
17 | A" | 1182 | 1154 | 0.62 | |||
18 | A" | 1062 | 1037 | 2.40 | |||
19 | A" | 817 | 797 | 0.01 | |||
20 | A" | 202 | 197 | 165.10 | |||
21 | A" | 111 | 108 | 41.29 |
A | B | C |
---|---|---|
0.93111 | 0.07610 | 0.07235 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.011 | -0.532 | 0.000 |
C2 | 0.000 | 0.632 | 0.000 |
Cl3 | -1.755 | -0.082 | 0.000 |
O4 | 2.341 | 0.144 | 0.000 |
H5 | 0.891 | -1.154 | 0.903 |
H6 | 0.891 | -1.154 | -0.903 |
H7 | 0.091 | 1.239 | 0.907 |
H8 | 0.091 | 1.239 | -0.907 |
H9 | 3.070 | -0.517 | 0.000 |
C1 | C2 | Cl3 | O4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5421 | 2.8025 | 1.4921 | 1.1027 | 1.1027 | 2.1926 | 2.1926 | 2.0589 | C2 | 1.5421 | 1.8946 | 2.3918 | 2.1907 | 2.1907 | 1.0950 | 1.0950 | 3.2779 | Cl3 | 2.8025 | 1.8946 | 4.1026 | 2.9942 | 2.9942 | 2.4442 | 2.4442 | 4.8445 | O4 | 1.4921 | 2.3918 | 4.1026 | 2.1454 | 2.1454 | 2.6624 | 2.6624 | 0.9832 | H5 | 1.1027 | 2.1907 | 2.9942 | 2.1454 | 1.8053 | 2.5236 | 3.1052 | 2.4433 | H6 | 1.1027 | 2.1907 | 2.9942 | 2.1454 | 1.8053 | 3.1052 | 2.5236 | 2.4433 | H7 | 2.1926 | 1.0950 | 2.4442 | 2.6624 | 2.5236 | 3.1052 | 1.8134 | 3.5751 | H8 | 2.1926 | 1.0950 | 2.4442 | 2.6624 | 3.1052 | 2.5236 | 1.8134 | 3.5751 | H9 | 2.0589 | 3.2779 | 4.8445 | 0.9832 | 2.4433 | 2.4433 | 3.5751 | 3.5751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 108.833 | C1 | C2 | H7 | 111.368 | |
C1 | C2 | H8 | 111.368 | C1 | O4 | H9 | 110.884 | |
C2 | C1 | O4 | 104.039 | C2 | C1 | H5 | 110.751 | |
C2 | C1 | H6 | 110.751 | Cl3 | C2 | H7 | 106.602 | |
Cl3 | C2 | H8 | 106.602 | O4 | C1 | H5 | 110.648 | |
O4 | C1 | H6 | 110.648 | H5 | C1 | H6 | 109.887 | |
H7 | C2 | H8 | 111.795 |