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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -195.401153 |
Energy at 298.15K | -195.411260 |
Nuclear repulsion energy | 171.080541 |
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 | 3166 | 3037 | 52.82 | |||
2 | A | 3146 | 3018 | 10.33 | |||
3 | A | 3141 | 3013 | 28.83 | |||
4 | A | 3134 | 3006 | 15.79 | |||
5 | A | 3126 | 3000 | 15.74 | |||
6 | A | 3108 | 2982 | 2.12 | |||
7 | A | 3089 | 2964 | 18.42 | |||
8 | A | 3054 | 2930 | 25.74 | |||
9 | A | 3047 | 2923 | 20.48 | |||
10 | A | 3042 | 2919 | 24.05 | |||
11 | A | 1741 | 1670 | 0.88 | |||
12 | A | 1565 | 1501 | 9.71 | |||
13 | A | 1559 | 1495 | 9.04 | |||
14 | A | 1555 | 1492 | 8.09 | |||
15 | A | 1548 | 1486 | 8.24 | |||
16 | A | 1536 | 1474 | 3.00 | |||
17 | A | 1468 | 1408 | 8.66 | |||
18 | A | 1457 | 1398 | 7.85 | |||
19 | A | 1447 | 1388 | 3.33 | |||
20 | A | 1363 | 1308 | 0.97 | |||
21 | A | 1338 | 1283 | 1.01 | |||
22 | A | 1317 | 1264 | 0.67 | |||
23 | A | 1194 | 1146 | 2.76 | |||
24 | A | 1119 | 1074 | 5.57 | |||
25 | A | 1098 | 1054 | 0.01 | |||
26 | A | 1079 | 1036 | 0.61 | |||
27 | A | 1031 | 990 | 1.05 | |||
28 | A | 1022 | 980 | 3.46 | |||
29 | A | 946 | 907 | 13.95 | |||
30 | A | 874 | 839 | 2.34 | |||
31 | A | 814 | 781 | 5.34 | |||
32 | A | 736 | 706 | 47.10 | |||
33 | A | 583 | 559 | 8.49 | |||
34 | A | 486 | 466 | 2.33 | |||
35 | A | 314 | 301 | 0.04 | |||
36 | A | 260 | 250 | 0.07 | |||
37 | A | 224 | 214 | 0.02 | |||
38 | A | 135 | 129 | 0.42 | |||
39 | A | 59 | 56 | 0.21 |
A | B | C |
---|---|---|
0.35785 | 0.08712 | 0.07957 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.154 | -0.315 | -0.430 |
H2 | 2.633 | 0.652 | -0.626 |
H3 | 2.919 | -1.010 | -0.063 |
H4 | 1.755 | -0.698 | -1.376 |
C5 | 1.014 | -0.154 | 0.603 |
H6 | 0.553 | -1.129 | 0.795 |
H7 | 1.443 | 0.196 | 1.554 |
C8 | -2.036 | -0.693 | -0.066 |
H9 | -2.446 | -0.980 | -1.045 |
H10 | -1.397 | -1.507 | 0.288 |
H11 | -2.886 | -0.600 | 0.625 |
C12 | -0.011 | 0.843 | 0.125 |
H13 | 0.374 | 1.855 | -0.009 |
C14 | -1.295 | 0.615 | -0.169 |
H15 | -1.896 | 1.453 | -0.522 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | H10 | H11 | C12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0969 | 1.0966 | 1.0956 | 1.5466 | 2.1737 | 2.1681 | 4.2231 | 4.6888 | 3.8139 | 5.1567 | 2.5172 | 2.8381 | 3.5815 | 4.4198 | H2 | 1.0969 | 1.7781 | 1.7757 | 2.1868 | 3.0850 | 2.5253 | 4.8911 | 5.3513 | 4.6621 | 5.7952 | 2.7552 | 2.6326 | 3.9542 | 4.5997 | H3 | 1.0966 | 1.7781 | 1.7819 | 2.1919 | 2.5192 | 2.4991 | 4.9655 | 5.4545 | 4.3588 | 5.8595 | 3.4718 | 3.8324 | 4.5173 | 5.4275 | H4 | 1.0956 | 1.7757 | 1.7819 | 2.1817 | 2.5184 | 3.0785 | 4.0116 | 4.2243 | 3.6552 | 5.0549 | 2.7832 | 3.2083 | 3.5331 | 4.3227 | C5 | 1.5466 | 2.1868 | 2.1919 | 2.1817 | 1.0952 | 1.1003 | 3.1688 | 3.9203 | 2.7822 | 3.9247 | 1.5077 | 2.1956 | 2.5529 | 3.5092 | H6 | 2.1737 | 3.0850 | 2.5192 | 2.5184 | 1.0952 | 1.7672 | 2.7636 | 3.5217 | 2.0502 | 3.4834 | 2.1578 | 3.0957 | 2.7177 | 3.7948 | H7 | 2.1681 | 2.5253 | 2.4991 | 3.0785 | 1.1003 | 1.7672 | 3.9392 | 4.8227 | 3.5448 | 4.4975 | 2.1386 | 2.5173 | 3.2615 | 4.1272 | C8 | 4.2231 | 4.8911 | 4.9655 | 4.0116 | 3.1688 | 2.7636 | 3.9392 | 1.0990 | 1.0935 | 1.0990 | 2.5487 | 3.5075 | 1.5067 | 2.1988 | H9 | 4.6888 | 5.3513 | 5.4545 | 4.2243 | 3.9203 | 3.5217 | 4.8227 | 1.0990 | 1.7755 | 1.7680 | 3.2589 | 4.1308 | 2.1532 | 2.5494 | H10 | 3.8139 | 4.6621 | 4.3588 | 3.6552 | 2.7822 | 2.0502 | 3.5448 | 1.0935 | 1.7755 | 1.7753 | 2.7324 | 3.8109 | 2.1723 | 3.1089 | H11 | 5.1567 | 5.7952 | 5.8595 | 5.0549 | 3.9247 | 3.4834 | 4.4975 | 1.0990 | 1.7680 | 1.7753 | 3.2545 | 4.1290 | 2.1531 | 2.5517 | C12 | 2.5172 | 2.7552 | 3.4718 | 2.7832 | 1.5077 | 2.1578 | 2.1386 | 2.5487 | 3.2589 | 2.7324 | 3.2545 | 1.0911 | 1.3364 | 2.0838 | H13 | 2.8381 | 2.6326 | 3.8324 | 3.2083 | 2.1956 | 3.0957 | 2.5173 | 3.5075 | 4.1308 | 3.8109 | 4.1290 | 1.0911 | 2.0851 | 2.3609 | C14 | 3.5815 | 3.9542 | 4.5173 | 3.5331 | 2.5529 | 2.7177 | 3.2615 | 1.5067 | 2.1532 | 2.1723 | 2.1531 | 1.3364 | 2.0851 | 1.0904 | H15 | 4.4198 | 4.5997 | 5.4275 | 4.3227 | 3.5092 | 3.7948 | 4.1272 | 2.1988 | 2.5494 | 3.1089 | 2.5517 | 2.0838 | 2.3609 | 1.0904 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.545 | C1 | C5 | H7 | 108.820 | |
C1 | C5 | C12 | 110.999 | H2 | C1 | H3 | 108.317 | |
H2 | C1 | H4 | 108.171 | H2 | C1 | C5 | 110.478 | |
H3 | C1 | H4 | 108.750 | H3 | C1 | C5 | 110.896 | |
H4 | C1 | C5 | 110.153 | C5 | C12 | H13 | 114.357 | |
C5 | C12 | C14 | 127.584 | H6 | C5 | H7 | 107.206 | |
H6 | C5 | C12 | 110.994 | H7 | C5 | C12 | 109.175 | |
C8 | C14 | C12 | 127.278 | C8 | C14 | H15 | 114.745 | |
H9 | C8 | H10 | 108.157 | H9 | C8 | H11 | 107.098 | |
H9 | C8 | C14 | 110.466 | H10 | C8 | H11 | 108.132 | |
H10 | C8 | C14 | 112.345 | H11 | C8 | C14 | 110.459 | |
C12 | C14 | H15 | 117.976 | H13 | C12 | C14 | 118.043 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.606 | |||
2 | H | 0.208 | |||
3 | H | 0.207 | |||
4 | H | 0.218 | |||
5 | C | -0.502 | |||
6 | H | 0.220 | |||
7 | H | 0.224 | |||
8 | C | -0.675 | |||
9 | H | 0.223 | |||
10 | H | 0.220 | |||
11 | H | 0.223 | |||
12 | C | -0.167 | |||
13 | H | 0.201 | |||
14 | C | -0.197 | |||
15 | H | 0.203 |
x | y | z | Total | |
---|---|---|---|---|
-0.014 | -0.203 | -0.006 | 0.203 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 163.495 |
---|---|
(<r2>)1/2 | 12.787 |