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 | -691.945867 |
Energy at 298.15K | -691.956348 |
HF Energy | -691.059101 |
Nuclear repulsion energy | 291.012435 |
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' | 3239 | 3033 | 19.50 | |||
2 | A' | 3191 | 2988 | 14.08 | |||
3 | A' | 3141 | 2942 | 13.57 | |||
4 | A' | 3079 | 2884 | 49.78 | |||
5 | A' | 3069 | 2874 | 25.51 | |||
6 | A' | 1595 | 1494 | 0.41 | |||
7 | A' | 1578 | 1478 | 4.71 | |||
8 | A' | 1561 | 1462 | 3.25 | |||
9 | A' | 1550 | 1452 | 3.50 | |||
10 | A' | 1496 | 1401 | 14.32 | |||
11 | A' | 1459 | 1366 | 11.72 | |||
12 | A' | 1427 | 1337 | 28.94 | |||
13 | A' | 1334 | 1249 | 33.61 | |||
14 | A' | 1198 | 1122 | 125.55 | |||
15 | A' | 1182 | 1107 | 85.79 | |||
16 | A' | 1118 | 1047 | 2.47 | |||
17 | A' | 1077 | 1008 | 15.56 | |||
18 | A' | 930 | 871 | 15.71 | |||
19 | A' | 816 | 764 | 37.19 | |||
20 | A' | 489 | 458 | 1.03 | |||
21 | A' | 386 | 362 | 2.93 | |||
22 | A' | 274 | 256 | 2.97 | |||
23 | A' | 125 | 117 | 1.37 | |||
24 | A" | 3266 | 3059 | 6.83 | |||
25 | A" | 3249 | 3043 | 20.06 | |||
26 | A" | 3132 | 2933 | 30.07 | |||
27 | A" | 3118 | 2920 | 61.22 | |||
28 | A" | 1545 | 1447 | 4.48 | |||
29 | A" | 1338 | 1253 | 0.90 | |||
30 | A" | 1331 | 1247 | 0.84 | |||
31 | A" | 1255 | 1175 | 6.21 | |||
32 | A" | 1217 | 1139 | 3.30 | |||
33 | A" | 1113 | 1042 | 2.60 | |||
34 | A" | 848 | 794 | 0.27 | |||
35 | A" | 827 | 774 | 0.10 | |||
36 | A" | 270 | 253 | 1.08 | |||
37 | A" | 164 | 153 | 8.44 | |||
38 | A" | 85 | 80 | 1.90 | |||
39 | A" | 64 | 60 | 0.20 |
A | B | C |
---|---|---|
0.55414 | 0.02909 | 0.02822 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.356 | -0.258 | 0.000 |
Cl2 | -2.654 | 0.963 | 0.000 |
C3 | 0.000 | 0.413 | 0.000 |
C4 | 3.224 | -1.321 | 0.000 |
C5 | 2.288 | -0.133 | 0.000 |
O6 | 0.954 | -0.633 | 0.000 |
H7 | 4.261 | -0.988 | 0.000 |
H8 | -1.471 | -0.876 | 0.886 |
H9 | -1.471 | -0.876 | -0.886 |
H10 | 0.109 | 1.049 | -0.886 |
H11 | 0.109 | 1.049 | 0.886 |
H12 | 3.052 | -1.932 | -0.883 |
H13 | 3.052 | -1.932 | 0.883 |
H14 | 2.452 | 0.495 | 0.884 |
H15 | 2.452 | 0.495 | -0.884 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7821 | 1.5133 | 4.7014 | 3.6466 | 2.3408 | 5.6639 | 1.0861 | 1.0861 | 2.1542 | 2.1542 | 4.7978 | 4.7978 | 3.9811 | 3.9811 | Cl2 | 1.7821 | 2.7102 | 6.3056 | 5.0624 | 3.9455 | 7.1844 | 2.3594 | 2.3594 | 2.9024 | 2.9024 | 6.4595 | 6.4595 | 5.2029 | 5.2029 | C3 | 1.5133 | 2.7102 | 3.6604 | 2.3528 | 1.4161 | 4.4850 | 2.1472 | 2.1472 | 1.0963 | 1.0963 | 3.9496 | 3.9496 | 2.6077 | 2.6077 | C4 | 4.7014 | 6.3056 | 3.6604 | 1.5115 | 2.3711 | 1.0891 | 4.7979 | 4.7979 | 4.0134 | 4.0134 | 1.0877 | 1.0877 | 2.1618 | 2.1618 | C5 | 3.6466 | 5.0624 | 2.3528 | 1.5115 | 1.4243 | 2.1493 | 3.9329 | 3.9329 | 2.6337 | 2.6337 | 2.1447 | 2.1447 | 1.0969 | 1.0969 | O6 | 2.3408 | 3.9455 | 1.4161 | 2.3711 | 1.4243 | 3.3250 | 2.5935 | 2.5935 | 2.0811 | 2.0811 | 2.6211 | 2.6211 | 2.0725 | 2.0725 | H7 | 5.6639 | 7.1844 | 4.4850 | 1.0891 | 2.1493 | 3.3250 | 5.8005 | 5.8005 | 4.7090 | 4.7090 | 1.7695 | 1.7695 | 2.5002 | 2.5002 | H8 | 1.0861 | 2.3594 | 2.1472 | 4.7979 | 3.9329 | 2.5935 | 5.8005 | 1.7716 | 3.0564 | 2.4903 | 4.9705 | 4.6450 | 4.1552 | 4.5166 | H9 | 1.0861 | 2.3594 | 2.1472 | 4.7979 | 3.9329 | 2.5935 | 5.8005 | 1.7716 | 2.4903 | 3.0564 | 4.6450 | 4.9705 | 4.5166 | 4.1552 | H10 | 2.1542 | 2.9024 | 1.0963 | 4.0134 | 2.6337 | 2.0811 | 4.7090 | 3.0564 | 2.4903 | 1.7725 | 4.1901 | 4.5484 | 2.9889 | 2.4081 | H11 | 2.1542 | 2.9024 | 1.0963 | 4.0134 | 2.6337 | 2.0811 | 4.7090 | 2.4903 | 3.0564 | 1.7725 | 4.5484 | 4.1901 | 2.4081 | 2.9889 | H12 | 4.7978 | 6.4595 | 3.9496 | 1.0877 | 2.1447 | 2.6211 | 1.7695 | 4.9705 | 4.6450 | 4.1901 | 4.5484 | 1.7665 | 3.0618 | 2.5000 | H13 | 4.7978 | 6.4595 | 3.9496 | 1.0877 | 2.1447 | 2.6211 | 1.7695 | 4.6450 | 4.9705 | 4.5484 | 4.1901 | 1.7665 | 2.5000 | 3.0618 | H14 | 3.9811 | 5.2029 | 2.6077 | 2.1618 | 1.0969 | 2.0725 | 2.5002 | 4.1552 | 4.5166 | 2.9889 | 2.4081 | 3.0618 | 2.5000 | 1.7686 | H15 | 3.9811 | 5.2029 | 2.6077 | 2.1618 | 1.0969 | 2.0725 | 2.5002 | 4.5166 | 4.1552 | 2.4081 | 2.9889 | 2.5000 | 3.0618 | 1.7686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.037 | C1 | C3 | H10 | 110.255 | |
C1 | C3 | H11 | 110.255 | Cl2 | C1 | C3 | 110.396 | |
Cl2 | C1 | H8 | 108.239 | Cl2 | C1 | H9 | 108.239 | |
C3 | C1 | H8 | 110.308 | C3 | C1 | H9 | 110.308 | |
C3 | O6 | C5 | 111.855 | C4 | C5 | O6 | 107.699 | |
C4 | C5 | H14 | 110.953 | C4 | C5 | H15 | 110.953 | |
C5 | C4 | H7 | 110.418 | C5 | C4 | H12 | 110.135 | |
C5 | C4 | H13 | 110.135 | O6 | C3 | H10 | 111.216 | |
O6 | C3 | H11 | 111.216 | O6 | C5 | H14 | 109.897 | |
O6 | C5 | H15 | 109.897 | H7 | C4 | H12 | 108.760 | |
H7 | C4 | H13 | 108.760 | H8 | C1 | H9 | 109.296 | |
H10 | C3 | H11 | 107.882 | H12 | C4 | H13 | 108.588 | |
H14 | C5 | H15 | 107.450 |
Electronic state