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 | -1149.553298 |
Energy at 298.15K | -1149.557282 |
HF Energy | -1148.507815 |
Nuclear repulsion energy | 452.483576 |
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 | 3295 | 3086 | 2.43 | |||
2 | A1 | 3295 | 3086 | 0.63 | |||
3 | A1 | 3270 | 3062 | 3.90 | |||
4 | A1 | 1650 | 1545 | 23.52 | |||
5 | A1 | 1468 | 1375 | 12.51 | |||
6 | A1 | 1173 | 1099 | 18.89 | |||
7 | A1 | 1119 | 1048 | 11.89 | |||
8 | A1 | 1014 | 950 | 5.39 | |||
9 | A1 | 681 | 638 | 1.52 | |||
10 | A1 | 409 | 383 | 2.28 | |||
11 | A1 | 200 | 188 | 0.43 | |||
12 | A2 | 857 | 802 | 0.00 | |||
13 | A2 | 512 | 480 | 0.00 | |||
14 | A2 | 201 | 189 | 0.00 | |||
15 | B1 | 910 | 852 | 0.15 | |||
16 | B1 | 823 | 771 | 2.99 | |||
17 | B1 | 756 | 708 | 64.45 | |||
18 | B1 | 460 | 430 | 0.27 | |||
19 | B1 | 424 | 397 | 2.84 | |||
20 | B1 | 167 | 157 | 0.04 | |||
21 | B2 | 3290 | 3081 | 0.56 | |||
22 | B2 | 1655 | 1549 | 68.90 | |||
23 | B2 | 1524 | 1427 | 60.02 | |||
24 | B2 | 1465 | 1372 | 1.10 | |||
25 | B2 | 1319 | 1235 | 3.13 | |||
26 | B2 | 1215 | 1137 | 0.37 | |||
27 | B2 | 1133 | 1061 | 23.15 | |||
28 | B2 | 816 | 764 | 70.21 | |||
29 | B2 | 437 | 409 | 2.47 | |||
30 | B2 | 373 | 350 | 0.23 |
A | B | C |
---|---|---|
0.09418 | 0.02864 | 0.02196 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 2.076 |
C2 | 0.000 | 1.214 | 1.389 |
C3 | 0.000 | -1.214 | 1.389 |
C4 | 0.000 | 1.198 | -0.005 |
C5 | 0.000 | -1.198 | -0.005 |
C6 | 0.000 | 0.000 | -0.719 |
Cl7 | 0.000 | 2.699 | -0.881 |
Cl8 | 0.000 | -2.699 | -0.881 |
H9 | 0.000 | 0.000 | 3.159 |
H10 | 0.000 | 2.156 | 1.920 |
H11 | 0.000 | -2.156 | 1.920 |
H12 | 0.000 | 0.000 | -1.800 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3948 | 1.3948 | 2.4016 | 2.4016 | 2.7956 | 4.0040 | 4.0040 | 1.0822 | 2.1614 | 2.1614 | 3.8762 | C2 | 1.3948 | 2.4277 | 1.3947 | 2.7858 | 2.4330 | 2.7132 | 4.5240 | 2.1456 | 1.0810 | 3.4110 | 3.4124 | C3 | 1.3948 | 2.4277 | 2.7858 | 1.3947 | 2.4330 | 4.5240 | 2.7132 | 2.1456 | 3.4110 | 1.0810 | 3.4124 | C4 | 2.4016 | 1.3947 | 2.7858 | 2.3954 | 1.3943 | 1.7383 | 3.9941 | 3.3830 | 2.1503 | 3.8667 | 2.1576 | C5 | 2.4016 | 2.7858 | 1.3947 | 2.3954 | 1.3943 | 3.9941 | 1.7383 | 3.3830 | 3.8667 | 2.1503 | 2.1576 | C6 | 2.7956 | 2.4330 | 2.4330 | 1.3943 | 1.3943 | 2.7040 | 2.7040 | 3.8778 | 3.4076 | 3.4076 | 1.0807 | Cl7 | 4.0040 | 2.7132 | 4.5240 | 1.7383 | 3.9941 | 2.7040 | 5.3984 | 4.8585 | 2.8532 | 5.6049 | 2.8513 | Cl8 | 4.0040 | 4.5240 | 2.7132 | 3.9941 | 1.7383 | 2.7040 | 5.3984 | 4.8585 | 5.6049 | 2.8532 | 2.8513 | H9 | 1.0822 | 2.1456 | 2.1456 | 3.3830 | 3.3830 | 3.8778 | 4.8585 | 4.8585 | 2.4863 | 2.4863 | 4.9585 | H10 | 2.1614 | 1.0810 | 3.4110 | 2.1503 | 3.8667 | 3.4076 | 2.8532 | 5.6049 | 2.4863 | 4.3114 | 4.2992 | H11 | 2.1614 | 3.4110 | 1.0810 | 3.8667 | 2.1503 | 3.4076 | 5.6049 | 2.8532 | 2.4863 | 4.3114 | 4.2992 | H12 | 3.8762 | 3.4124 | 3.4124 | 2.1576 | 2.1576 | 1.0807 | 2.8513 | 2.8513 | 4.9585 | 4.2992 | 4.2992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 118.845 | C1 | C2 | H10 | 121.101 | |
C1 | C3 | C5 | 118.845 | C1 | C3 | H11 | 121.101 | |
C2 | C1 | C3 | 120.982 | C2 | C1 | H9 | 119.509 | |
C2 | C4 | C6 | 121.463 | C2 | C4 | Cl7 | 119.593 | |
C3 | C1 | H9 | 119.509 | C3 | C5 | C6 | 121.463 | |
C3 | C5 | Cl8 | 119.593 | C4 | C2 | H10 | 120.054 | |
C4 | C6 | C5 | 118.400 | C4 | C6 | H12 | 120.800 | |
C5 | C3 | H11 | 120.054 | C5 | C6 | H12 | 120.800 | |
C6 | C4 | Cl7 | 118.944 | C6 | C5 | Cl8 | 118.944 |