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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1143.496848 |
Energy at 298.15K | -1143.501043 |
HF Energy | -1142.836812 |
Nuclear repulsion energy | 459.056233 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3205 | 3116 | 4.22 | |||
2 | A1 | 3185 | 3097 | 5.29 | |||
3 | A1 | 1602 | 1558 | 1.31 | |||
4 | A1 | 1523 | 1481 | 38.51 | |||
5 | A1 | 1263 | 1228 | 0.08 | |||
6 | A1 | 1186 | 1153 | 0.07 | |||
7 | A1 | 1158 | 1126 | 17.77 | |||
8 | A1 | 1050 | 1021 | 4.49 | |||
9 | A1 | 685 | 666 | 11.23 | |||
10 | A1 | 452 | 439 | 7.36 | |||
11 | A1 | 189 | 184 | 0.01 | |||
12 | A2 | 956 | 929 | 0.00 | |||
13 | A2 | 885 | 861 | 0.00 | |||
14 | A2 | 732 | 712 | 0.00 | |||
15 | A2 | 531 | 517 | 0.00 | |||
16 | A2 | 141 | 137 | 0.00 | |||
17 | B1 | 955 | 929 | 4.20 | |||
18 | B1 | 774 | 753 | 77.11 | |||
19 | B1 | 461 | 448 | 7.65 | |||
20 | B1 | 237 | 231 | 1.09 | |||
21 | B2 | 3200 | 3111 | 1.16 | |||
22 | B2 | 3171 | 3083 | 1.68 | |||
23 | B2 | 1606 | 1562 | 4.34 | |||
24 | B2 | 1491 | 1450 | 14.71 | |||
25 | B2 | 1324 | 1287 | 3.38 | |||
26 | B2 | 1160 | 1128 | 2.46 | |||
27 | B2 | 1083 | 1053 | 32.97 | |||
28 | B2 | 750 | 730 | 16.00 | |||
29 | B2 | 412 | 400 | 0.85 | |||
30 | B2 | 326 | 317 | 0.12 |
A | B | C |
---|---|---|
0.06078 | 0.04541 | 0.02599 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.695 | 0.007 |
C2 | 0.000 | -0.695 | 0.007 |
C3 | 0.000 | 1.402 | 1.213 |
C4 | 0.000 | -1.402 | 1.213 |
C5 | 0.000 | 0.703 | 2.430 |
C6 | 0.000 | -0.703 | 2.430 |
Cl7 | 0.000 | 1.653 | -1.556 |
Cl8 | 0.000 | -1.653 | -1.556 |
H9 | 0.000 | 2.489 | 1.191 |
H10 | 0.000 | -2.489 | 1.191 |
H11 | 0.000 | 1.254 | 3.369 |
H12 | 0.000 | -1.254 | 3.369 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3909 | 1.3984 | 2.4200 | 2.4235 | 2.7981 | 1.8328 | 2.8208 | 2.1493 | 3.3976 | 3.4081 | 3.8864 | C2 | 1.3909 | 2.4200 | 1.3984 | 2.7981 | 2.4235 | 2.8208 | 1.8328 | 3.3976 | 2.1493 | 3.8864 | 3.4081 | C3 | 1.3984 | 2.4200 | 2.8043 | 1.4033 | 2.4315 | 2.7811 | 4.1235 | 1.0872 | 3.8913 | 2.1603 | 3.4207 | C4 | 2.4200 | 1.3984 | 2.8043 | 2.4315 | 1.4033 | 4.1235 | 2.7811 | 3.8913 | 1.0872 | 3.4207 | 2.1603 | C5 | 2.4235 | 2.7981 | 1.4033 | 2.4315 | 1.4061 | 4.0981 | 4.6305 | 2.1740 | 3.4243 | 1.0883 | 2.1705 | C6 | 2.7981 | 2.4235 | 2.4315 | 1.4033 | 1.4061 | 4.6305 | 4.0981 | 3.4243 | 2.1740 | 2.1705 | 1.0883 | Cl7 | 1.8328 | 2.8208 | 2.7811 | 4.1235 | 4.0981 | 4.6305 | 3.3054 | 2.8717 | 4.9701 | 4.9411 | 5.7189 | Cl8 | 2.8208 | 1.8328 | 4.1235 | 2.7811 | 4.6305 | 4.0981 | 3.3054 | 4.9701 | 2.8717 | 5.7189 | 4.9411 | H9 | 2.1493 | 3.3976 | 1.0872 | 3.8913 | 2.1740 | 3.4243 | 2.8717 | 4.9701 | 4.9782 | 2.5036 | 4.3307 | H10 | 3.3976 | 2.1493 | 3.8913 | 1.0872 | 3.4243 | 2.1740 | 4.9701 | 2.8717 | 4.9782 | 4.3307 | 2.5036 | H11 | 3.4081 | 3.8864 | 2.1603 | 3.4207 | 1.0883 | 2.1705 | 4.9411 | 5.7189 | 2.5036 | 4.3307 | 2.5083 | H12 | 3.8864 | 3.4081 | 3.4207 | 2.1603 | 2.1705 | 1.0883 | 5.7189 | 4.9411 | 4.3307 | 2.5036 | 2.5083 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 120.354 | C1 | C2 | Cl8 | 121.484 | |
C1 | C3 | C5 | 119.765 | C1 | C3 | H9 | 119.163 | |
C2 | C1 | C3 | 120.354 | C2 | C1 | Cl7 | 121.484 | |
C2 | C4 | C6 | 119.765 | C2 | C4 | H10 | 119.163 | |
C3 | C1 | Cl7 | 118.162 | C3 | C5 | C6 | 119.881 | |
C3 | C5 | H11 | 119.697 | C4 | C2 | Cl8 | 118.162 | |
C4 | C6 | C5 | 119.881 | C4 | C6 | H12 | 119.697 | |
C5 | C3 | H9 | 121.072 | C5 | C6 | H12 | 120.422 | |
C6 | C4 | H10 | 121.072 | C6 | C5 | H11 | 120.422 |