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 | -272.851149 |
Energy at 298.15K | -272.864461 |
Nuclear repulsion energy |
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' | 3158 | 3025 | 24.55 | |||
2 | A' | 3147 | 3014 | 31.38 | |||
3 | A' | 3075 | 2946 | 26.79 | |||
4 | A' | 3072 | 2943 | 17.84 | |||
5 | A' | 3057 | 2929 | 32.35 | |||
6 | A' | 2996 | 2870 | 87.96 | |||
7 | A' | 2979 | 2853 | 31.86 | |||
8 | A' | 1508 | 1445 | 3.50 | |||
9 | A' | 1493 | 1430 | 5.22 | |||
10 | A' | 1484 | 1422 | 3.47 | |||
11 | A' | 1475 | 1413 | 1.57 | |||
12 | A' | 1470 | 1408 | 1.21 | |||
13 | A' | 1437 | 1376 | 3.15 | |||
14 | A' | 1397 | 1338 | 18.31 | |||
15 | A' | 1389 | 1331 | 19.90 | |||
16 | A' | 1365 | 1308 | 10.16 | |||
17 | A' | 1309 | 1254 | 9.21 | |||
18 | A' | 1190 | 1140 | 184.92 | |||
19 | A' | 1177 | 1127 | 57.38 | |||
20 | A' | 1117 | 1070 | 5.30 | |||
21 | A' | 1086 | 1040 | 7.57 | |||
22 | A' | 1058 | 1014 | 9.67 | |||
23 | A' | 913 | 875 | 1.52 | |||
24 | A' | 902 | 864 | 8.19 | |||
25 | A' | 488 | 467 | 3.30 | |||
26 | A' | 405 | 388 | 0.77 | |||
27 | A' | 300 | 287 | 0.66 | |||
28 | A' | 137 | 131 | 0.40 | |||
29 | A" | 3162 | 3029 | 26.55 | |||
30 | A" | 3139 | 3007 | 59.13 | |||
31 | A" | 3115 | 2984 | 0.92 | |||
32 | A" | 3027 | 2900 | 38.17 | |||
33 | A" | 3013 | 2886 | 68.58 | |||
34 | A" | 1474 | 1412 | 7.18 | |||
35 | A" | 1458 | 1396 | 6.21 | |||
36 | A" | 1301 | 1246 | 0.43 | |||
37 | A" | 1286 | 1232 | 2.43 | |||
38 | A" | 1253 | 1200 | 1.60 | |||
39 | A" | 1186 | 1136 | 6.41 | |||
40 | A" | 1161 | 1112 | 0.53 | |||
41 | A" | 892 | 854 | 1.00 | |||
42 | A" | 812 | 778 | 0.69 | |||
43 | A" | 754 | 722 | 1.57 | |||
44 | A" | 246 | 236 | 0.62 | |||
45 | A" | 228 | 218 | 0.00 | |||
46 | A" | 149 | 143 | 3.28 | |||
47 | A" | 95 | 91 | 1.52 | |||
48 | A" | 67 | 64 | 0.17 |
A | B | C |
---|---|---|
0.53089 | 0.04253 | 0.04089 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.029 | 2.845 | 0.000 |
H2 | 1.990 | 3.371 | 0.000 |
H3 | 0.466 | 3.150 | 0.888 |
H4 | 0.466 | 3.150 | -0.888 |
C5 | 1.252 | 1.353 | 0.000 |
H6 | 1.830 | 1.046 | -0.888 |
H7 | 1.830 | 1.046 | 0.888 |
O8 | 0.000 | 0.706 | 0.000 |
C9 | 0.113 | -0.697 | 0.000 |
H10 | 0.679 | -1.030 | -0.889 |
H11 | 0.679 | -1.030 | 0.889 |
C12 | -1.271 | -1.307 | 0.000 |
H13 | -1.813 | -0.940 | 0.880 |
H14 | -1.813 | -0.940 | -0.880 |
C15 | -1.231 | -2.827 | 0.000 |
H16 | -0.712 | -3.213 | -0.885 |
H17 | -0.712 | -3.213 | 0.885 |
H18 | -2.243 | -3.246 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | O8 | C9 | H10 | H11 | C12 | H13 | H14 | C15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0953 | 1.0947 | 1.0947 | 1.5088 | 2.1609 | 2.1609 | 2.3741 | 3.6592 | 3.9913 | 3.9913 | 4.7462 | 4.8145 | 4.8145 | 6.1055 | 6.3657 | 6.3657 | 6.9139 | H2 | 1.0953 | 1.7775 | 1.7775 | 2.1489 | 2.4943 | 2.4943 | 3.3261 | 4.4804 | 4.6773 | 4.6773 | 5.7018 | 5.8155 | 5.8155 | 6.9845 | 7.1720 | 7.1720 | 7.8545 | H3 | 1.0947 | 1.7775 | 1.7759 | 2.1530 | 3.0732 | 2.5079 | 2.6421 | 3.9645 | 4.5471 | 4.1856 | 4.8650 | 4.6823 | 5.0049 | 6.2762 | 6.7103 | 6.4717 | 7.0023 | H4 | 1.0947 | 1.7775 | 1.7759 | 2.1530 | 2.5079 | 3.0732 | 2.6421 | 3.9645 | 4.1856 | 4.5471 | 4.8650 | 5.0049 | 4.6823 | 6.2762 | 6.4717 | 6.7103 | 7.0023 | C5 | 1.5088 | 2.1489 | 2.1530 | 2.1530 | 1.1037 | 1.1037 | 1.4089 | 2.3452 | 2.6069 | 2.6069 | 3.6653 | 3.9270 | 3.9270 | 4.8612 | 5.0488 | 5.0488 | 5.7754 | H6 | 2.1609 | 2.4943 | 3.0732 | 2.5079 | 1.1037 | 1.7765 | 2.0624 | 2.6030 | 2.3735 | 2.9650 | 3.9920 | 4.5099 | 4.1488 | 5.0153 | 4.9600 | 5.2676 | 5.9824 | H7 | 2.1609 | 2.4943 | 2.5079 | 3.0732 | 1.1037 | 1.7765 | 2.0624 | 2.6030 | 2.9650 | 2.3735 | 3.9920 | 4.1488 | 4.5099 | 5.0153 | 5.2676 | 4.9600 | 5.9824 | O8 | 2.3741 | 3.3261 | 2.6421 | 2.6421 | 1.4089 | 2.0624 | 2.0624 | 1.4078 | 2.0649 | 2.0649 | 2.3800 | 2.6018 | 2.6018 | 3.7408 | 4.0806 | 4.0806 | 4.5435 | C9 | 3.6592 | 4.4804 | 3.9645 | 3.9645 | 2.3452 | 2.6030 | 2.6030 | 1.4078 | 1.1048 | 1.1048 | 1.5117 | 2.1309 | 2.1309 | 2.5179 | 2.7919 | 2.7919 | 3.4701 | H10 | 3.9913 | 4.6773 | 4.5471 | 4.1856 | 2.6069 | 2.3735 | 2.9650 | 2.0649 | 1.1048 | 1.7773 | 2.1602 | 3.0566 | 2.4930 | 2.7685 | 2.5887 | 3.1383 | 3.7726 | H11 | 3.9913 | 4.6773 | 4.1856 | 4.5471 | 2.6069 | 2.9650 | 2.3735 | 2.0649 | 1.1048 | 1.7773 | 2.1602 | 2.4930 | 3.0566 | 2.7685 | 3.1383 | 2.5887 | 3.7726 | C12 | 4.7462 | 5.7018 | 4.8650 | 4.8650 | 3.6653 | 3.9920 | 3.9920 | 2.3800 | 1.5117 | 2.1602 | 2.1602 | 1.0965 | 1.0965 | 1.5204 | 2.1752 | 2.1752 | 2.1689 | H13 | 4.8145 | 5.8155 | 4.6823 | 5.0049 | 3.9270 | 4.5099 | 4.1488 | 2.6018 | 2.1309 | 3.0566 | 2.4930 | 1.0965 | 1.7599 | 2.1612 | 3.0814 | 2.5255 | 2.5048 | H14 | 4.8145 | 5.8155 | 5.0049 | 4.6823 | 3.9270 | 4.1488 | 4.5099 | 2.6018 | 2.1309 | 2.4930 | 3.0566 | 1.0965 | 1.7599 | 2.1612 | 2.5255 | 3.0814 | 2.5048 | C15 | 6.1055 | 6.9845 | 6.2762 | 6.2762 | 4.8612 | 5.0153 | 5.0153 | 3.7408 | 2.5179 | 2.7685 | 2.7685 | 1.5204 | 2.1612 | 2.1612 | 1.0968 | 1.0968 | 1.0948 | H16 | 6.3657 | 7.1720 | 6.7103 | 6.4717 | 5.0488 | 4.9600 | 5.2676 | 4.0806 | 2.7919 | 2.5887 | 3.1383 | 2.1752 | 3.0814 | 2.5255 | 1.0968 | 1.7709 | 1.7684 | H17 | 6.3657 | 7.1720 | 6.4717 | 6.7103 | 5.0488 | 5.2676 | 4.9600 | 4.0806 | 2.7919 | 3.1383 | 2.5887 | 2.1752 | 2.5255 | 3.0814 | 1.0968 | 1.7709 | 1.7684 | H18 | 6.9139 | 7.8545 | 7.0023 | 7.0023 | 5.7754 | 5.9824 | 5.9824 | 4.5435 | 3.4701 | 3.7726 | 3.7726 | 2.1689 | 2.5048 | 2.5048 | 1.0948 | 1.7684 | 1.7684 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 110.651 | C1 | C5 | H7 | 110.651 | |
C1 | C5 | O8 | 108.864 | H2 | C1 | H3 | 108.514 | |
H2 | C1 | H4 | 108.514 | H2 | C1 | C5 | 110.198 | |
H3 | C1 | H4 | 108.411 | H3 | C1 | C5 | 110.569 | |
H4 | C1 | C5 | 110.569 | C5 | O8 | C9 | 112.738 | |
H6 | C5 | H7 | 107.177 | H6 | C5 | O8 | 109.742 | |
H7 | C5 | O8 | 109.742 | O8 | C9 | H10 | 109.951 | |
O8 | C9 | H11 | 109.951 | O8 | C9 | C12 | 109.165 | |
C9 | C12 | H13 | 108.524 | C9 | C12 | H14 | 108.524 | |
C9 | C12 | C15 | 112.276 | H10 | C9 | H11 | 107.098 | |
H10 | C9 | C12 | 110.329 | H11 | C9 | C12 | 110.329 | |
C12 | C15 | H16 | 111.398 | C12 | C15 | H17 | 111.398 | |
C12 | C15 | H18 | 111.016 | H13 | C12 | H14 | 106.738 | |
H13 | C12 | C15 | 110.299 | H14 | C12 | C15 | 110.299 | |
H16 | C15 | H17 | 107.666 | H16 | C15 | H18 | 107.587 | |
H17 | C15 | H18 | 107.587 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.596 | |||
2 | H | -0.160 | |||
3 | H | -0.168 | |||
4 | H | -0.168 | |||
5 | C | 0.846 | |||
6 | H | -0.318 | |||
7 | H | -0.318 | |||
8 | O | -0.522 | |||
9 | C | 0.780 | |||
10 | H | -0.385 | |||
11 | H | -0.385 | |||
12 | C | 0.817 | |||
13 | H | -0.336 | |||
14 | H | -0.336 | |||
15 | C | 0.629 | |||
16 | H | -0.188 | |||
17 | H | -0.188 | |||
18 | H | -0.196 |
x | y | z | Total | |
---|---|---|---|---|
0.842 | -0.511 | 0.000 | 0.985 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 10.307 | 1.143 | 0.000 |
y | 1.143 | 12.363 | 0.000 |
z | 0.000 | 0.000 | 9.154 |
<r2> | 284.759 |
---|---|
(<r2>)1/2 | 16.875 |