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 | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -1149.755939 |
Energy at 298.15K | -1149.759716 |
HF Energy | -1148.586277 |
Nuclear repulsion energy | 446.794687 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3198 | 3078 | ||||
2 | Ag | 1627 | 1566 | ||||
3 | Ag | 1196 | 1152 | ||||
4 | Ag | 1117 | 1075 | ||||
5 | Ag | 756 | 727 | ||||
6 | Ag | 329 | 317 | ||||
7 | Au | 862 | 830 | ||||
8 | Au | 395 | 381 | ||||
9 | B1g | 784 | 755 | ||||
10 | B1u | 3182 | 3063 | ||||
11 | B1u | 1511 | 1455 | ||||
12 | B1u | 1117 | 1076 | ||||
13 | B1u | 1012 | 974 | ||||
14 | B1u | 554 | 534 | ||||
15 | B2g | 832 | 801 | ||||
16 | B2g | 413 | 397 | ||||
17 | B2g | 281 | 270 | ||||
18 | B2u | 3196 | 3077 | ||||
19 | B2u | 1420 | 1367 | ||||
20 | B2u | 1288 | 1240 | ||||
21 | B2u | 1120 | 1078 | ||||
22 | B2u | 218 | 210 | ||||
23 | B3g | 3183 | 3064 | ||||
24 | B3g | 1611 | 1551 | ||||
25 | B3g | 1309 | 1260 | ||||
26 | B3g | 632 | 608 | ||||
27 | B3g | 348 | 335 | ||||
28 | B3u | 756 | 728 | ||||
29 | B3u | 447 | 430 | ||||
30 | B3u | 102 | 98 |
A | B | C |
---|---|---|
0.18711 | 0.02203 | 0.01971 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.392 |
C2 | 0.000 | 0.000 | -1.392 |
C3 | 0.000 | 1.219 | 0.701 |
C4 | 0.000 | -1.219 | 0.701 |
C5 | 0.000 | -1.219 | -0.701 |
C6 | 0.000 | 1.219 | -0.701 |
Cl7 | 0.000 | 0.000 | 3.138 |
Cl8 | 0.000 | 0.000 | -3.138 |
H9 | 0.000 | 2.158 | 1.252 |
H10 | 0.000 | -2.158 | 1.252 |
H11 | 0.000 | -2.158 | -1.252 |
H12 | 0.000 | 2.158 | -1.252 |
C1 | C2 | C3 | C4 | C5 | C6 | Cl7 | Cl8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7841 | 1.4012 | 1.4012 | 2.4222 | 2.4222 | 1.7459 | 4.5299 | 2.1624 | 2.1624 | 3.4131 | 3.4131 | C2 | 2.7841 | 2.4222 | 2.4222 | 1.4012 | 1.4012 | 4.5299 | 1.7459 | 3.4131 | 3.4131 | 2.1624 | 2.1624 | C3 | 1.4012 | 2.4222 | 2.4380 | 2.8124 | 1.4021 | 2.7247 | 4.0278 | 1.0888 | 3.4216 | 3.9011 | 2.1673 | C4 | 1.4012 | 2.4222 | 2.4380 | 1.4021 | 2.8124 | 2.7247 | 4.0278 | 3.4216 | 1.0888 | 2.1673 | 3.9011 | C5 | 2.4222 | 1.4012 | 2.8124 | 1.4021 | 2.4380 | 4.0278 | 2.7247 | 3.9011 | 2.1673 | 1.0888 | 3.4216 | C6 | 2.4222 | 1.4012 | 1.4021 | 2.8124 | 2.4380 | 4.0278 | 2.7247 | 2.1673 | 3.9011 | 3.4216 | 1.0888 | Cl7 | 1.7459 | 4.5299 | 2.7247 | 2.7247 | 4.0278 | 4.0278 | 6.2758 | 2.8657 | 2.8657 | 4.8919 | 4.8919 | Cl8 | 4.5299 | 1.7459 | 4.0278 | 4.0278 | 2.7247 | 2.7247 | 6.2758 | 4.8919 | 4.8919 | 2.8657 | 2.8657 | H9 | 2.1624 | 3.4131 | 1.0888 | 3.4216 | 3.9011 | 2.1673 | 2.8657 | 4.8919 | 4.3158 | 4.9899 | 2.5046 | H10 | 2.1624 | 3.4131 | 3.4216 | 1.0888 | 2.1673 | 3.9011 | 2.8657 | 4.8919 | 4.3158 | 2.5046 | 4.9899 | H11 | 3.4131 | 2.1624 | 3.9011 | 2.1673 | 1.0888 | 3.4216 | 4.8919 | 2.8657 | 4.9899 | 2.5046 | 4.3158 | H12 | 3.4131 | 2.1624 | 2.1673 | 3.9011 | 3.4216 | 1.0888 | 4.8919 | 2.8657 | 2.5046 | 4.9899 | 4.3158 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 119.548 | C1 | C3 | H9 | 120.033 | |
C1 | C4 | C5 | 119.548 | C1 | C4 | H10 | 120.033 | |
C2 | C5 | C4 | 119.548 | C2 | C5 | H11 | 120.033 | |
C2 | C6 | C3 | 119.548 | C2 | C6 | H12 | 120.033 | |
C3 | C1 | C4 | 120.904 | C3 | C1 | Cl7 | 119.548 | |
C3 | C6 | H12 | 120.419 | C4 | C1 | Cl7 | 119.548 | |
C4 | C5 | H11 | 120.419 | C5 | C2 | C6 | 120.904 | |
C5 | C2 | Cl8 | 119.548 | C5 | C4 | H10 | 120.419 | |
C6 | C2 | Cl8 | 119.548 | C6 | C3 | H9 | 120.419 |