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 | -272.977074 |
Energy at 298.15K | -272.990414 |
Nuclear repulsion energy | 249.451526 |
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' | 3129 | 3005 | 30.88 | |||
2 | A' | 3119 | 2995 | 36.68 | |||
3 | A' | 3059 | 2937 | 19.89 | |||
4 | A' | 3053 | 2932 | 31.17 | |||
5 | A' | 3044 | 2923 | 25.45 | |||
6 | A' | 2972 | 2854 | 92.77 | |||
7 | A' | 2955 | 2838 | 19.80 | |||
8 | A' | 1569 | 1507 | 0.26 | |||
9 | A' | 1549 | 1488 | 7.30 | |||
10 | A' | 1538 | 1477 | 3.09 | |||
11 | A' | 1531 | 1470 | 2.48 | |||
12 | A' | 1524 | 1463 | 1.34 | |||
13 | A' | 1474 | 1416 | 4.75 | |||
14 | A' | 1442 | 1385 | 2.26 | |||
15 | A' | 1436 | 1379 | 22.87 | |||
16 | A' | 1412 | 1356 | 38.38 | |||
17 | A' | 1348 | 1294 | 18.08 | |||
18 | A' | 1188 | 1141 | 35.33 | |||
19 | A' | 1167 | 1121 | 196.04 | |||
20 | A' | 1124 | 1079 | 10.22 | |||
21 | A' | 1065 | 1023 | 5.12 | |||
22 | A' | 1035 | 994 | 8.66 | |||
23 | A' | 919 | 882 | 7.25 | |||
24 | A' | 903 | 867 | 5.22 | |||
25 | A' | 494 | 474 | 2.97 | |||
26 | A' | 407 | 391 | 0.85 | |||
27 | A' | 306 | 294 | 0.59 | |||
28 | A' | 139 | 133 | 0.41 | |||
29 | A" | 3135 | 3010 | 31.55 | |||
30 | A" | 3111 | 2987 | 68.89 | |||
31 | A" | 3084 | 2962 | 4.02 | |||
32 | A" | 2991 | 2873 | 62.49 | |||
33 | A" | 2982 | 2863 | 69.49 | |||
34 | A" | 1532 | 1471 | 6.24 | |||
35 | A" | 1514 | 1454 | 4.57 | |||
36 | A" | 1330 | 1277 | 0.21 | |||
37 | A" | 1313 | 1261 | 1.59 | |||
38 | A" | 1283 | 1232 | 1.52 | |||
39 | A" | 1217 | 1169 | 7.72 | |||
40 | A" | 1189 | 1142 | 0.61 | |||
41 | A" | 914 | 878 | 1.63 | |||
42 | A" | 833 | 800 | 0.53 | |||
43 | A" | 775 | 745 | 1.50 | |||
44 | A" | 255 | 245 | 0.91 | |||
45 | A" | 238 | 229 | 0.01 | |||
46 | A" | 155 | 149 | 3.37 | |||
47 | A" | 95 | 91 | 1.13 | |||
48 | A" | 69 | 66 | 0.29 |
A | B | C |
---|---|---|
0.52427 | 0.04202 | 0.04037 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.961 | 2.885 | 0.000 |
H2 | 1.899 | 3.450 | 0.000 |
H3 | 0.384 | 3.168 | 0.887 |
H4 | 0.384 | 3.168 | -0.887 |
C5 | 1.238 | 1.390 | 0.000 |
H6 | 1.832 | 1.107 | -0.887 |
H7 | 1.832 | 1.107 | 0.887 |
O8 | 0.000 | 0.703 | 0.000 |
C9 | 0.140 | -0.706 | 0.000 |
H10 | 0.711 | -1.034 | -0.887 |
H11 | 0.711 | -1.034 | 0.887 |
C12 | -1.246 | -1.337 | 0.000 |
H13 | -1.793 | -0.974 | 0.879 |
H14 | -1.793 | -0.974 | -0.879 |
C15 | -1.195 | -2.868 | 0.000 |
H16 | -0.673 | -3.251 | -0.885 |
H17 | -0.673 | -3.251 | 0.885 |
H18 | -2.204 | -3.295 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | O8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0956 | 1.0948 | 1.0948 | 1.5202 | 2.1695 | 2.1695 | 2.3842 | 3.6831 | 4.0261 | 4.0261 | 4.7638 | 4.8218 | 4.8218 | 6.1433 | 6.4109 | 6.4109 | 6.9429 | H2 | 1.0956 | 1.7782 | 1.7782 | 2.1628 | 2.5059 | 2.5059 | 3.3396 | 4.5122 | 4.7227 | 4.7227 | 5.7277 | 5.8292 | 5.8292 | 7.0346 | 7.2316 | 7.2316 | 7.8946 | H3 | 1.0948 | 1.7782 | 1.7738 | 2.1622 | 3.0804 | 2.5183 | 2.6477 | 3.9811 | 4.5730 | 4.2147 | 4.8721 | 4.6795 | 5.0018 | 6.3014 | 6.7421 | 6.5051 | 7.0179 | H4 | 1.0948 | 1.7782 | 1.7738 | 2.1622 | 2.5183 | 3.0804 | 2.6477 | 3.9811 | 4.2147 | 4.5730 | 4.8721 | 5.0018 | 4.6795 | 6.3014 | 6.5051 | 6.7421 | 7.0179 | C5 | 1.5202 | 2.1628 | 2.1622 | 2.1622 | 1.1042 | 1.1042 | 1.4162 | 2.3660 | 2.6351 | 2.6351 | 3.6893 | 3.9438 | 3.9438 | 4.9043 | 5.0966 | 5.0966 | 5.8137 | H6 | 2.1695 | 2.5059 | 3.0804 | 2.5183 | 1.1042 | 1.7742 | 2.0748 | 2.6329 | 2.4166 | 2.9981 | 4.0290 | 4.5376 | 4.1797 | 5.0741 | 5.0262 | 5.3295 | 6.0372 | H7 | 2.1695 | 2.5059 | 2.5183 | 3.0804 | 1.1042 | 1.7742 | 2.0748 | 2.6329 | 2.9981 | 2.4166 | 4.0290 | 4.1797 | 4.5376 | 5.0741 | 5.3295 | 5.0262 | 6.0372 | O8 | 2.3842 | 3.3396 | 2.6477 | 2.6477 | 1.4162 | 2.0748 | 2.0748 | 1.4154 | 2.0762 | 2.0762 | 2.3903 | 2.6079 | 2.6079 | 3.7652 | 4.1070 | 4.1070 | 4.5650 | C9 | 3.6831 | 4.5122 | 3.9811 | 3.9811 | 2.3660 | 2.6329 | 2.6329 | 1.4154 | 1.1051 | 1.1051 | 1.5237 | 2.1410 | 2.1410 | 2.5414 | 2.8148 | 2.8148 | 3.4928 | H10 | 4.0261 | 4.7227 | 4.5730 | 4.2147 | 2.6351 | 2.4166 | 2.9981 | 2.0762 | 1.1051 | 1.7747 | 2.1706 | 3.0654 | 2.5050 | 2.7900 | 2.6132 | 3.1577 | 3.7942 | H11 | 4.0261 | 4.7227 | 4.2147 | 4.5730 | 2.6351 | 2.9981 | 2.4166 | 2.0762 | 1.1051 | 1.7747 | 2.1706 | 2.5050 | 3.0654 | 2.7900 | 3.1577 | 2.6132 | 3.7942 | C12 | 4.7638 | 5.7277 | 4.8721 | 4.8721 | 3.6893 | 4.0290 | 4.0290 | 2.3903 | 1.5237 | 2.1706 | 2.1706 | 1.0971 | 1.0971 | 1.5316 | 2.1854 | 2.1854 | 2.1796 | H13 | 4.8218 | 5.8292 | 4.6795 | 5.0018 | 3.9438 | 4.5376 | 4.1797 | 2.6079 | 2.1410 | 3.0654 | 2.5050 | 1.0971 | 1.7589 | 2.1714 | 3.0905 | 2.5371 | 2.5154 | H14 | 4.8218 | 5.8292 | 5.0018 | 4.6795 | 3.9438 | 4.1797 | 4.5376 | 2.6079 | 2.1410 | 2.5050 | 3.0654 | 1.0971 | 1.7589 | 2.1714 | 2.5371 | 3.0905 | 2.5154 | C15 | 6.1433 | 7.0346 | 6.3014 | 6.3014 | 4.9043 | 5.0741 | 5.0741 | 3.7652 | 2.5414 | 2.7900 | 2.7900 | 1.5316 | 2.1714 | 2.1714 | 1.0970 | 1.0970 | 1.0952 | H16 | 6.4109 | 7.2316 | 6.7421 | 6.5051 | 5.0966 | 5.0262 | 5.3295 | 4.1070 | 2.8148 | 2.6132 | 3.1577 | 2.1854 | 3.0905 | 2.5371 | 1.0970 | 1.7703 | 1.7690 | H17 | 6.4109 | 7.2316 | 6.5051 | 6.7421 | 5.0966 | 5.3295 | 5.0262 | 4.1070 | 2.8148 | 3.1577 | 2.6132 | 2.1854 | 2.5371 | 3.0905 | 1.0970 | 1.7703 | 1.7690 | H18 | 6.9429 | 7.8946 | 7.0179 | 7.0179 | 5.8137 | 6.0372 | 6.0372 | 4.5650 | 3.4928 | 3.7942 | 3.7942 | 2.1796 | 2.5154 | 2.5154 | 1.0952 | 1.7690 | 1.7690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.514 | C1 | C5 | H7 | 110.514 | |
C1 | C5 | O8 | 108.519 | H2 | C1 | H3 | 108.540 | |
H2 | C1 | H4 | 108.540 | H2 | C1 | C5 | 110.497 | |
H3 | C1 | H4 | 108.202 | H3 | C1 | C5 | 110.495 | |
H4 | C1 | C5 | 110.495 | C5 | O8 | C9 | 113.350 | |
H6 | C5 | H7 | 106.903 | H6 | C5 | O8 | 110.196 | |
H7 | C5 | O8 | 110.196 | O8 | C9 | H10 | 110.312 | |
O8 | C9 | H11 | 110.312 | O8 | C9 | C12 | 108.780 | |
C9 | C12 | H13 | 108.457 | C9 | C12 | H14 | 108.457 | |
C9 | C12 | C15 | 112.564 | H10 | C9 | H11 | 106.831 | |
H10 | C9 | C12 | 110.300 | H11 | C9 | C12 | 110.300 | |
C12 | C15 | H16 | 111.407 | C12 | C15 | H17 | 111.407 | |
C12 | C15 | H18 | 111.058 | H13 | C12 | H14 | 106.572 | |
H13 | C12 | C15 | 110.292 | H14 | C12 | C15 | 110.292 | |
H16 | C15 | H17 | 107.586 | H16 | C15 | H18 | 107.595 | |
H17 | C15 | H18 | 107.595 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.453 | -0.274 | -0.308 | |
2 | H | 0.141 | 0.051 | 0.063 | |
3 | H | 0.157 | 0.079 | 0.089 | |
4 | H | 0.157 | 0.079 | 0.089 | |
5 | C | -0.001 | 0.434 | 0.397 | |
6 | H | 0.116 | -0.054 | -0.042 | |
7 | H | 0.116 | -0.054 | -0.042 | |
8 | O | -0.475 | -0.497 | -0.455 | |
9 | C | 0.005 | 0.257 | 0.146 | |
10 | H | 0.112 | -0.030 | 0.000 | |
11 | H | 0.112 | -0.030 | 0.000 | |
12 | C | -0.265 | 0.152 | 0.177 | |
13 | H | 0.146 | -0.014 | -0.009 | |
14 | H | 0.146 | -0.014 | -0.009 | |
15 | C | -0.452 | -0.253 | -0.319 | |
16 | H | 0.144 | 0.052 | 0.072 | |
17 | H | 0.144 | 0.052 | 0.072 | |
18 | H | 0.149 | 0.064 | 0.079 |
x | y | z | Total | |
---|---|---|---|---|
0.835 | -0.478 | 0.000 | 0.962 | |
CHELPG | 0.845 | -0.480 | 0.000 | 0.972 |
AIM | ||||
ESP | 0.844 | -0.479 | 0.000 | 0.970 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.453 | 1.062 | 0.000 |
y | 1.062 | 10.147 | 0.000 |
z | 0.000 | 0.000 | 7.732 |
<r2> | 287.594 |
---|---|
(<r2>)1/2 | 16.959 |