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 | -234.594718 |
Energy at 298.15K | -234.604104 |
Nuclear repulsion energy | 209.854394 |
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' | 3495 | 3357 | 56.63 | |||
2 | A' | 3114 | 2990 | 41.17 | |||
3 | A' | 3048 | 2927 | 60.75 | |||
4 | A' | 3042 | 2922 | 15.68 | |||
5 | A' | 3026 | 2906 | 27.64 | |||
6 | A' | 3024 | 2904 | 5.41 | |||
7 | A' | 2239 | 2150 | 4.14 | |||
8 | A' | 1542 | 1481 | 3.68 | |||
9 | A' | 1528 | 1468 | 0.70 | |||
10 | A' | 1518 | 1458 | 0.64 | |||
11 | A' | 1505 | 1446 | 1.00 | |||
12 | A' | 1443 | 1386 | 1.54 | |||
13 | A' | 1416 | 1360 | 1.58 | |||
14 | A' | 1377 | 1322 | 2.94 | |||
15 | A' | 1292 | 1240 | 7.55 | |||
16 | A' | 1134 | 1089 | 2.96 | |||
17 | A' | 1066 | 1023 | 0.22 | |||
18 | A' | 1028 | 987 | 0.68 | |||
19 | A' | 955 | 917 | 0.24 | |||
20 | A' | 910 | 874 | 2.70 | |||
21 | A' | 611 | 587 | 48.87 | |||
22 | A' | 520 | 499 | 2.69 | |||
23 | A' | 383 | 368 | 0.04 | |||
24 | A' | 277 | 266 | 0.39 | |||
25 | A' | 122 | 117 | 0.03 | |||
26 | A" | 3110 | 2986 | 70.86 | |||
27 | A" | 3089 | 2967 | 32.24 | |||
28 | A" | 3055 | 2934 | 0.26 | |||
29 | A" | 3050 | 2929 | 11.16 | |||
30 | A" | 1531 | 1471 | 6.14 | |||
31 | A" | 1343 | 1290 | 0.05 | |||
32 | A" | 1329 | 1277 | 0.78 | |||
33 | A" | 1257 | 1207 | 0.11 | |||
34 | A" | 1150 | 1104 | 0.01 | |||
35 | A" | 946 | 909 | 0.33 | |||
36 | A" | 802 | 770 | 0.47 | |||
37 | A" | 743 | 714 | 2.92 | |||
38 | A" | 597 | 574 | 48.79 | |||
39 | A" | 359 | 344 | 2.33 | |||
40 | A" | 253 | 243 | 0.02 | |||
41 | A" | 116 | 112 | 0.00 | |||
42 | A" | 94 | 90 | 0.01 |
A | B | C |
---|---|---|
0.49685 | 0.04367 | 0.04137 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.308 | 2.615 | 0.000 |
H2 | 2.309 | 3.062 | 0.000 |
H3 | 0.776 | 2.986 | 0.885 |
H4 | 0.776 | 2.986 | -0.885 |
C5 | 1.382 | 1.085 | 0.000 |
H6 | 1.948 | 0.745 | 0.879 |
H7 | 1.948 | 0.745 | -0.879 |
C8 | 0.000 | 0.421 | 0.000 |
H9 | -0.571 | 0.747 | 0.879 |
H10 | -0.571 | 0.747 | -0.879 |
C11 | 0.084 | -1.120 | 0.000 |
H12 | 0.654 | -1.455 | 0.878 |
H13 | 0.654 | -1.455 | -0.878 |
C14 | -2.318 | -2.291 | 0.000 |
H15 | -3.280 | -2.753 | 0.000 |
C16 | -1.229 | -1.769 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | C16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0959 | 1.0969 | 1.0969 | 1.5322 | 2.1633 | 2.1633 | 2.5548 | 2.7915 | 2.7915 | 3.9308 | 4.2146 | 4.2146 | 6.1011 | 7.0612 | 5.0655 | H2 | 1.0959 | 1.7709 | 1.7709 | 2.1840 | 2.5045 | 2.5045 | 3.5083 | 3.7979 | 3.7979 | 4.7374 | 4.8901 | 4.8901 | 7.0760 | 8.0648 | 5.9882 | H3 | 1.0969 | 1.7709 | 1.7699 | 2.1826 | 2.5289 | 3.0831 | 2.8224 | 2.6129 | 3.1525 | 4.2569 | 4.4422 | 4.7793 | 6.1813 | 7.0827 | 5.2359 | H4 | 1.0969 | 1.7709 | 1.7699 | 2.1826 | 3.0831 | 2.5289 | 2.8224 | 3.1525 | 2.6129 | 4.2569 | 4.7793 | 4.4422 | 6.1813 | 7.0827 | 5.2359 | C5 | 1.5322 | 2.1840 | 2.1826 | 2.1826 | 1.0994 | 1.0994 | 1.5331 | 2.1679 | 2.1679 | 2.5586 | 2.7838 | 2.7838 | 5.0089 | 6.0378 | 3.8681 | H6 | 2.1633 | 2.5045 | 2.5289 | 3.0831 | 1.0994 | 1.7575 | 2.1619 | 2.5194 | 3.0719 | 2.7799 | 2.5523 | 3.0985 | 5.3100 | 6.3511 | 4.1460 | H7 | 2.1633 | 2.5045 | 3.0831 | 2.5289 | 1.0994 | 1.7575 | 2.1619 | 3.0719 | 2.5194 | 2.7799 | 3.0985 | 2.5523 | 5.3100 | 6.3511 | 4.1460 | C8 | 2.5548 | 3.5083 | 2.8224 | 2.8224 | 1.5331 | 2.1619 | 2.1619 | 1.0977 | 1.0977 | 1.5429 | 2.1715 | 2.1715 | 3.5678 | 4.5635 | 2.5112 | H9 | 2.7915 | 3.7979 | 2.6129 | 3.1525 | 2.1679 | 2.5194 | 3.0719 | 1.0977 | 1.7578 | 2.1650 | 2.5196 | 3.0717 | 3.6136 | 4.5120 | 2.7455 | H10 | 2.7915 | 3.7979 | 3.1525 | 2.6129 | 2.1679 | 3.0719 | 2.5194 | 1.0977 | 1.7578 | 2.1650 | 3.0717 | 2.5196 | 3.6136 | 4.5120 | 2.7455 | C11 | 3.9308 | 4.7374 | 4.2569 | 4.2569 | 2.5586 | 2.7799 | 2.7799 | 1.5429 | 2.1650 | 2.1650 | 1.0993 | 1.0993 | 2.6723 | 3.7384 | 1.4644 | H12 | 4.2146 | 4.8901 | 4.4422 | 4.7793 | 2.7838 | 2.5523 | 3.0985 | 2.1715 | 2.5196 | 3.0717 | 1.0993 | 1.7563 | 3.2102 | 4.2341 | 2.1013 | H13 | 4.2146 | 4.8901 | 4.7793 | 4.4422 | 2.7838 | 3.0985 | 2.5523 | 2.1715 | 3.0717 | 2.5196 | 1.0993 | 1.7563 | 3.2102 | 4.2341 | 2.1013 | C14 | 6.1011 | 7.0760 | 6.1813 | 6.1813 | 5.0089 | 5.3100 | 5.3100 | 3.5678 | 3.6136 | 3.6136 | 2.6723 | 3.2102 | 3.2102 | 1.0661 | 1.2079 | H15 | 7.0612 | 8.0648 | 7.0827 | 7.0827 | 6.0378 | 6.3511 | 6.3511 | 4.5635 | 4.5120 | 4.5120 | 3.7384 | 4.2341 | 4.2341 | 1.0661 | 2.2741 | C16 | 5.0655 | 5.9882 | 5.2359 | 5.2359 | 3.8681 | 4.1460 | 4.1460 | 2.5112 | 2.7455 | 2.7455 | 1.4644 | 2.1013 | 2.1013 | 1.2079 | 2.2741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.485 | C1 | C5 | H7 | 109.485 | |
C1 | C5 | C8 | 112.904 | H2 | C1 | H3 | 107.730 | |
H2 | C1 | H4 | 107.730 | H2 | C1 | C5 | 111.327 | |
H3 | C1 | H4 | 107.565 | H3 | C1 | C5 | 111.155 | |
H4 | C1 | C5 | 111.155 | C5 | C8 | H9 | 109.875 | |
C5 | C8 | H10 | 109.875 | C5 | C8 | C11 | 112.562 | |
H6 | C5 | H7 | 106.128 | H6 | C5 | C8 | 109.306 | |
H7 | C5 | C8 | 109.306 | C8 | C11 | H12 | 109.395 | |
C8 | C11 | H13 | 109.395 | C8 | C11 | C16 | 113.208 | |
H9 | C8 | H10 | 106.382 | H9 | C8 | C11 | 108.975 | |
H10 | C8 | C11 | 108.975 | C11 | C16 | C14 | 179.296 | |
H12 | C11 | H13 | 106.041 | H12 | C11 | C16 | 109.275 | |
H13 | C11 | C16 | 109.275 | H15 | C14 | C16 | 179.957 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.442 | -0.168 | -0.022 | -0.256 |
2 | H | 0.144 | 0.039 | 0.008 | 0.066 |
3 | H | 0.145 | 0.037 | 0.005 | 0.058 |
4 | H | 0.145 | 0.037 | 0.005 | 0.058 |
5 | C | -0.246 | 0.146 | 0.029 | 0.140 |
6 | H | 0.133 | -0.033 | -0.005 | -0.021 |
7 | H | 0.133 | -0.033 | -0.005 | -0.021 |
8 | C | -0.250 | 0.001 | 0.032 | 0.029 |
9 | H | 0.145 | 0.001 | 0.007 | 0.021 |
10 | H | 0.145 | 0.001 | 0.007 | 0.021 |
11 | C | -0.402 | 0.132 | 0.081 | -0.186 |
12 | H | 0.166 | 0.007 | 0.033 | 0.092 |
13 | H | 0.166 | 0.007 | 0.033 | 0.092 |
14 | C | -0.525 | -0.399 | 0.182 | -0.503 |
15 | H | 0.184 | 0.264 | 0.161 | 0.306 |
16 | C | 0.360 | -0.036 | -0.550 | 0.106 |
x | y | z | Total | |
---|---|---|---|---|
0.633 | 0.495 | 0.000 | 0.803 | |
CHELPG | 0.574 | 0.442 | 0.000 | 0.725 |
AIM | 0.648 | 0.245 | 0.000 | 0.693 |
ESP | 0.619 | 0.494 | 0.000 | 0.792 |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.587 | 2.588 | 0.000 |
y | 2.588 | 9.341 | 0.000 |
z | 0.000 | 0.000 | 6.737 |
<r2> | 267.498 |
---|---|
(<r2>)1/2 | 16.355 |