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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -615.748560 |
Energy at 298.15K | -615.755950 |
HF Energy | -615.023112 |
Nuclear repulsion energy | 208.049052 |
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 | 3333 | 3130 | 12.27 | |||
2 | A | 3254 | 3056 | 3.11 | |||
3 | A | 3239 | 3042 | 7.71 | |||
4 | A | 3229 | 3033 | 7.99 | |||
5 | A | 3174 | 2981 | 23.06 | |||
6 | A | 3162 | 2970 | 7.13 | |||
7 | A | 3110 | 2921 | 16.31 | |||
8 | A | 1723 | 1619 | 5.07 | |||
9 | A | 1526 | 1433 | 3.80 | |||
10 | A | 1517 | 1425 | 13.60 | |||
11 | A | 1494 | 1403 | 2.41 | |||
12 | A | 1397 | 1312 | 0.82 | |||
13 | A | 1386 | 1302 | 42.65 | |||
14 | A | 1343 | 1261 | 1.98 | |||
15 | A | 1292 | 1214 | 0.21 | |||
16 | A | 1222 | 1147 | 0.02 | |||
17 | A | 1166 | 1095 | 2.77 | |||
18 | A | 1072 | 1007 | 3.34 | |||
19 | A | 1041 | 978 | 24.46 | |||
20 | A | 1029 | 967 | 8.48 | |||
21 | A | 935 | 878 | 18.86 | |||
22 | A | 934 | 877 | 39.45 | |||
23 | A | 846 | 795 | 4.01 | |||
24 | A | 720 | 676 | 19.38 | |||
25 | A | 671 | 630 | 15.21 | |||
26 | A | 466 | 438 | 1.34 | |||
27 | A | 362 | 340 | 0.43 | |||
28 | A | 255 | 240 | 1.55 | |||
29 | A | 132 | 124 | 1.81 | |||
30 | A | 80 | 75 | 0.10 |
A | B | C |
---|---|---|
0.34076 | 0.06249 | 0.05662 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 3.238 | -1.284 | -0.414 |
C2 | 1.410 | -0.426 | 0.210 |
H3 | 3.163 | 0.559 | -0.448 |
C4 | 2.670 | -0.382 | -0.243 |
H5 | 0.283 | 0.841 | 1.513 |
C6 | 0.574 | 0.791 | 0.462 |
H7 | -1.212 | 1.784 | -0.242 |
H8 | -0.433 | 0.745 | -1.449 |
C9 | -0.681 | 0.848 | -0.395 |
H10 | 0.948 | -1.386 | 0.409 |
H11 | 1.162 | 1.685 | 0.243 |
Cl12 | -1.823 | -0.466 | 0.011 |
H1 | C2 | H3 | C4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | Cl12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.1143 | 1.8454 | 1.0802 | 4.1195 | 3.4888 | 5.4081 | 4.3202 | 4.4618 | 2.4355 | 3.6824 | 5.1444 | C2 | 2.1143 | 2.1165 | 1.3400 | 2.1391 | 1.4974 | 3.4584 | 2.7414 | 2.5218 | 1.0837 | 2.1260 | 3.2388 | H3 | 1.8454 | 2.1165 | 1.0822 | 3.4965 | 2.7545 | 4.5482 | 3.7375 | 3.8555 | 3.0702 | 2.3979 | 5.1114 | C4 | 1.0802 | 1.3400 | 1.0822 | 3.2063 | 2.5030 | 4.4452 | 3.5144 | 3.5727 | 2.0971 | 2.6043 | 4.5008 | H5 | 4.1195 | 2.1391 | 3.4965 | 3.2063 | 1.0922 | 2.4910 | 3.0488 | 2.1382 | 2.5739 | 1.7609 | 2.8987 | C6 | 3.4888 | 1.4974 | 2.7545 | 2.5030 | 1.0922 | 2.1615 | 2.1602 | 1.5208 | 2.2095 | 1.0930 | 2.7439 | H7 | 5.4081 | 3.4584 | 4.5482 | 4.4452 | 2.4910 | 2.1615 | 1.7726 | 1.0868 | 3.8912 | 2.4252 | 2.3456 | H8 | 4.3202 | 2.7414 | 3.7375 | 3.5144 | 3.0488 | 2.1602 | 1.7726 | 1.0871 | 3.1465 | 2.5079 | 2.3514 | C9 | 4.4618 | 2.5218 | 3.8555 | 3.5727 | 2.1382 | 1.5208 | 1.0868 | 1.0871 | 2.8799 | 2.1225 | 1.7881 | H10 | 2.4355 | 1.0837 | 3.0702 | 2.0971 | 2.5739 | 2.2095 | 3.8912 | 3.1465 | 2.8799 | 3.0835 | 2.9470 | H11 | 3.6824 | 2.1260 | 2.3979 | 2.6043 | 1.7609 | 1.0930 | 2.4252 | 2.5079 | 2.1225 | 3.0835 | 3.6872 | Cl12 | 5.1444 | 3.2388 | 5.1114 | 4.5008 | 2.8987 | 2.7439 | 2.3456 | 2.3514 | 1.7881 | 2.9470 | 3.6872 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | C2 | 121.391 | H1 | C4 | H3 | 117.168 | |
C2 | C4 | H3 | 121.440 | C2 | C6 | H5 | 110.407 | |
C2 | C6 | C9 | 113.338 | C2 | C6 | H11 | 109.327 | |
C4 | C2 | C6 | 123.709 | C4 | C2 | H10 | 119.448 | |
H5 | C6 | C9 | 108.715 | H5 | C6 | H11 | 107.381 | |
C6 | C2 | H10 | 116.842 | C6 | C9 | H7 | 110.875 | |
C6 | C9 | H8 | 110.755 | C6 | C9 | Cl12 | 111.789 | |
H7 | C9 | H8 | 109.254 | H7 | C9 | Cl12 | 106.802 | |
H8 | C9 | Cl12 | 107.206 | C9 | C6 | H11 | 107.463 |