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 | -271.490964 |
Energy at 298.15K | -271.504272 |
Nuclear repulsion energy | 247.326086 |
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' | 3133 | 3023 | 24.74 | |||
2 | A' | 3116 | 3007 | 31.64 | |||
3 | A' | 3071 | 2963 | 18.48 | |||
4 | A' | 3066 | 2958 | 14.16 | |||
5 | A' | 3046 | 2939 | 23.89 | |||
6 | A' | 2986 | 2881 | 68.41 | |||
7 | A' | 2971 | 2866 | 20.29 | |||
8 | A' | 1600 | 1543 | 0.56 | |||
9 | A' | 1583 | 1527 | 7.33 | |||
10 | A' | 1571 | 1516 | 8.63 | |||
11 | A' | 1569 | 1514 | 2.82 | |||
12 | A' | 1558 | 1503 | 3.33 | |||
13 | A' | 1469 | 1418 | 1.97 | |||
14 | A' | 1457 | 1406 | 12.21 | |||
15 | A' | 1456 | 1405 | 5.73 | |||
16 | A' | 1397 | 1348 | 42.30 | |||
17 | A' | 1357 | 1309 | 16.24 | |||
18 | A' | 1176 | 1134 | 3.78 | |||
19 | A' | 1138 | 1098 | 56.43 | |||
20 | A' | 1095 | 1056 | 128.39 | |||
21 | A' | 1036 | 999 | 0.84 | |||
22 | A' | 997 | 962 | 4.05 | |||
23 | A' | 915 | 883 | 8.18 | |||
24 | A' | 873 | 843 | 7.38 | |||
25 | A' | 479 | 462 | 4.88 | |||
26 | A' | 393 | 379 | 1.60 | |||
27 | A' | 299 | 288 | 1.19 | |||
28 | A' | 133 | 129 | 0.53 | |||
29 | A" | 3140 | 3030 | 26.26 | |||
30 | A" | 3122 | 3013 | 54.75 | |||
31 | A" | 3093 | 2984 | 1.80 | |||
32 | A" | 3008 | 2902 | 64.97 | |||
33 | A" | 2997 | 2892 | 48.34 | |||
34 | A" | 1570 | 1515 | 9.04 | |||
35 | A" | 1551 | 1496 | 6.26 | |||
36 | A" | 1354 | 1306 | 0.02 | |||
37 | A" | 1322 | 1275 | 0.01 | |||
38 | A" | 1289 | 1244 | 0.55 | |||
39 | A" | 1209 | 1167 | 6.17 | |||
40 | A" | 1180 | 1138 | 1.25 | |||
41 | A" | 943 | 910 | 1.73 | |||
42 | A" | 865 | 835 | 1.69 | |||
43 | A" | 798 | 770 | 3.50 | |||
44 | A" | 245 | 236 | 0.37 | |||
45 | A" | 234 | 226 | 0.81 | |||
46 | A" | 149 | 144 | 3.97 | |||
47 | A" | 95 | 92 | 1.35 | |||
48 | A" | 64 | 62 | 0.92 |
A | B | C |
---|---|---|
0.50642 | 0.04150 | 0.03980 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.929 | 2.909 | 0.000 |
H2 | 1.839 | 3.517 | 0.000 |
H3 | 0.336 | 3.147 | 0.887 |
H4 | 0.336 | 3.147 | -0.887 |
C5 | 1.272 | 1.418 | 0.000 |
H6 | 1.866 | 1.156 | -0.890 |
H7 | 1.866 | 1.156 | 0.890 |
O8 | 0.000 | 0.705 | 0.000 |
C9 | 0.162 | -0.741 | 0.000 |
H10 | 0.720 | -1.076 | -0.890 |
H11 | 0.720 | -1.076 | 0.890 |
C12 | -1.246 | -1.343 | 0.000 |
H13 | -1.775 | -0.971 | 0.883 |
H14 | -1.775 | -0.971 | -0.883 |
C15 | -1.207 | -2.884 | 0.000 |
H16 | -0.686 | -3.260 | -0.888 |
H17 | -0.686 | -3.260 | 0.888 |
H18 | -2.220 | -3.300 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | O8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0947 | 1.0936 | 1.0936 | 1.5296 | 2.1775 | 2.1775 | 2.3913 | 3.7294 | 4.0883 | 4.0883 | 4.7759 | 4.8108 | 4.8108 | 6.1746 | 6.4382 | 6.4382 | 6.9621 | H2 | 1.0947 | 1.7843 | 1.7843 | 2.1746 | 2.5233 | 2.5233 | 3.3599 | 4.5765 | 4.8106 | 4.8106 | 5.7568 | 5.8297 | 5.8297 | 7.0896 | 7.2866 | 7.2866 | 7.9345 | H3 | 1.0936 | 1.7843 | 1.7748 | 2.1571 | 3.0763 | 2.5112 | 2.6198 | 3.9920 | 4.5981 | 4.2406 | 4.8429 | 4.6276 | 4.9549 | 6.2889 | 6.7268 | 6.4882 | 6.9923 | H4 | 1.0936 | 1.7843 | 1.7748 | 2.1571 | 2.5112 | 3.0763 | 2.6198 | 3.9920 | 4.2406 | 4.5981 | 4.8429 | 4.9549 | 4.6276 | 6.2889 | 6.4882 | 6.7268 | 6.9923 | C5 | 1.5296 | 2.1746 | 2.1571 | 2.1571 | 1.1016 | 1.1016 | 1.4576 | 2.4273 | 2.7049 | 2.7049 | 3.7364 | 3.9711 | 3.9711 | 4.9654 | 5.1481 | 5.1481 | 5.8698 | H6 | 2.1775 | 2.5233 | 3.0763 | 2.5112 | 1.1016 | 1.7791 | 2.1159 | 2.7006 | 2.5091 | 3.0763 | 4.0892 | 4.5746 | 4.2170 | 5.1539 | 5.1002 | 5.4012 | 6.1113 | H7 | 2.1775 | 2.5233 | 2.5112 | 3.0763 | 1.1016 | 1.7791 | 2.1159 | 2.7006 | 3.0763 | 2.5091 | 4.0892 | 4.2170 | 4.5746 | 5.1539 | 5.4012 | 5.1002 | 6.1113 | O8 | 2.3913 | 3.3599 | 2.6198 | 2.6198 | 1.4576 | 2.1159 | 2.1159 | 1.4554 | 2.1175 | 2.1175 | 2.3976 | 2.5964 | 2.5964 | 3.7873 | 4.1211 | 4.1211 | 4.5798 | C9 | 3.7294 | 4.5765 | 3.9920 | 3.9920 | 2.4273 | 2.7006 | 2.7006 | 1.4554 | 1.1027 | 1.1027 | 1.5314 | 2.1418 | 2.1418 | 2.5436 | 2.8024 | 2.8024 | 3.4966 | H10 | 4.0883 | 4.8106 | 4.5981 | 4.2406 | 2.7049 | 2.5091 | 3.0763 | 2.1175 | 1.1027 | 1.7806 | 2.1744 | 3.0633 | 2.4975 | 2.7888 | 2.5972 | 3.1478 | 3.7927 | H11 | 4.0883 | 4.8106 | 4.2406 | 4.5981 | 2.7049 | 3.0763 | 2.5091 | 2.1175 | 1.1027 | 1.7806 | 2.1744 | 2.4975 | 3.0633 | 2.7888 | 3.1478 | 2.5972 | 3.7927 | C12 | 4.7759 | 5.7568 | 4.8429 | 4.8429 | 3.7364 | 4.0892 | 4.0892 | 2.3976 | 1.5314 | 2.1744 | 2.1744 | 1.0953 | 1.0953 | 1.5417 | 2.1857 | 2.1857 | 2.1863 | H13 | 4.8108 | 5.8297 | 4.6276 | 4.9549 | 3.9711 | 4.5746 | 4.2170 | 2.5964 | 2.1418 | 3.0633 | 2.4975 | 1.0953 | 1.7670 | 2.1830 | 3.0932 | 2.5356 | 2.5309 | H14 | 4.8108 | 5.8297 | 4.9549 | 4.6276 | 3.9711 | 4.2170 | 4.5746 | 2.5964 | 2.1418 | 2.4975 | 3.0633 | 1.0953 | 1.7670 | 2.1830 | 2.5356 | 3.0932 | 2.5309 | C15 | 6.1746 | 7.0896 | 6.2889 | 6.2889 | 4.9654 | 5.1539 | 5.1539 | 3.7873 | 2.5436 | 2.7888 | 2.7888 | 1.5417 | 2.1830 | 2.1830 | 1.0965 | 1.0965 | 1.0949 | H16 | 6.4382 | 7.2866 | 6.7268 | 6.4882 | 5.1481 | 5.1002 | 5.4012 | 4.1211 | 2.8024 | 2.5972 | 3.1478 | 2.1857 | 3.0932 | 2.5356 | 1.0965 | 1.7763 | 1.7737 | H17 | 6.4382 | 7.2866 | 6.4882 | 6.7268 | 5.1481 | 5.4012 | 5.1002 | 4.1211 | 2.8024 | 3.1478 | 2.5972 | 2.1857 | 2.5356 | 3.0932 | 1.0965 | 1.7763 | 1.7737 | H18 | 6.9621 | 7.9345 | 6.9923 | 6.9923 | 5.8698 | 6.1113 | 6.1113 | 4.5798 | 3.4966 | 3.7927 | 3.7927 | 2.1863 | 2.5309 | 2.5309 | 1.0949 | 1.7737 | 1.7737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.646 | C1 | C5 | H7 | 110.646 | |
C1 | C5 | O8 | 106.331 | H2 | C1 | H3 | 109.245 | |
H2 | C1 | H4 | 109.245 | H2 | C1 | C5 | 110.828 | |
H3 | C1 | H4 | 108.471 | H3 | C1 | C5 | 109.507 | |
H4 | C1 | C5 | 109.507 | C5 | O8 | C9 | 112.865 | |
H6 | C5 | H7 | 107.710 | H6 | C5 | O8 | 110.770 | |
H7 | C5 | O8 | 110.770 | O8 | C9 | H10 | 110.992 | |
O8 | C9 | H11 | 110.992 | O8 | C9 | C12 | 106.755 | |
C9 | C12 | H13 | 108.106 | C9 | C12 | H14 | 108.106 | |
C9 | C12 | C15 | 111.729 | H10 | C9 | H11 | 107.693 | |
H10 | C9 | C12 | 110.216 | H11 | C9 | C12 | 110.216 | |
C12 | C15 | H16 | 110.755 | C12 | C15 | H17 | 110.755 | |
C12 | C15 | H18 | 110.894 | H13 | C12 | H14 | 107.527 | |
H13 | C12 | C15 | 110.613 | H14 | C12 | C15 | 110.613 | |
H16 | C15 | H17 | 108.184 | H16 | C15 | H18 | 108.071 | |
H17 | C15 | H18 | 108.071 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.571 | -0.377 | ||
2 | H | 0.182 | 0.086 | ||
3 | H | 0.204 | 0.111 | ||
4 | H | 0.204 | 0.111 | ||
5 | C | -0.118 | 0.359 | ||
6 | H | 0.171 | -0.022 | ||
7 | H | 0.171 | -0.022 | ||
8 | O | -0.491 | -0.457 | ||
9 | C | -0.093 | 0.121 | ||
10 | H | 0.167 | 0.020 | ||
11 | H | 0.167 | 0.020 | ||
12 | C | -0.404 | 0.109 | ||
13 | H | 0.203 | 0.017 | ||
14 | H | 0.203 | 0.017 | ||
15 | C | -0.563 | -0.385 | ||
16 | H | 0.187 | 0.095 | ||
17 | H | 0.187 | 0.095 | ||
18 | H | 0.194 | 0.103 |
x | y | z | Total | |
---|---|---|---|---|
1.036 | -0.562 | 0.000 | 1.179 | |
CHELPG | ||||
AIM | ||||
ESP | 1.041 | -0.566 | 0.000 | 1.185 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.008 | 1.143 | 0.000 |
y | 1.143 | 9.825 | 0.000 |
z | 0.000 | 0.000 | 7.253 |
<r2> | 290.974 |
---|---|
(<r2>)1/2 | 17.058 |