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 | -271.772051 |
Energy at 298.15K | -271.782750 |
HF Energy | -271.772051 |
Nuclear repulsion energy | 238.941424 |
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 | 3140 | 3008 | 19.92 | |||
2 | A | 3131 | 3000 | 25.45 | |||
3 | A | 3123 | 2991 | 38.92 | |||
4 | A | 3113 | 2982 | 38.92 | |||
5 | A | 3064 | 2936 | 16.66 | |||
6 | A | 3063 | 2935 | 20.19 | |||
7 | A | 3048 | 2920 | 23.07 | |||
8 | A | 3028 | 2901 | 31.75 | |||
9 | A | 2980 | 2855 | 20.11 | |||
10 | A | 2879 | 2758 | 128.32 | |||
11 | A | 1831 | 1754 | 161.45 | |||
12 | A | 1539 | 1474 | 3.14 | |||
13 | A | 1533 | 1469 | 7.87 | |||
14 | A | 1527 | 1463 | 4.55 | |||
15 | A | 1523 | 1459 | 7.34 | |||
16 | A | 1514 | 1450 | 0.47 | |||
17 | A | 1452 | 1391 | 9.03 | |||
18 | A | 1443 | 1382 | 0.70 | |||
19 | A | 1431 | 1371 | 3.33 | |||
20 | A | 1394 | 1335 | 7.47 | |||
21 | A | 1373 | 1316 | 0.57 | |||
22 | A | 1325 | 1269 | 1.72 | |||
23 | A | 1289 | 1235 | 0.36 | |||
24 | A | 1205 | 1155 | 1.45 | |||
25 | A | 1169 | 1119 | 4.11 | |||
26 | A | 1128 | 1081 | 4.21 | |||
27 | A | 1050 | 1006 | 0.36 | |||
28 | A | 1022 | 979 | 10.95 | |||
29 | A | 988 | 946 | 7.61 | |||
30 | A | 942 | 902 | 2.93 | |||
31 | A | 906 | 868 | 18.95 | |||
32 | A | 796 | 763 | 5.92 | |||
33 | A | 781 | 749 | 2.92 | |||
34 | A | 661 | 633 | 7.49 | |||
35 | A | 405 | 388 | 0.93 | |||
36 | A | 388 | 371 | 0.55 | |||
37 | A | 290 | 278 | 5.49 | |||
38 | A | 267 | 256 | 0.32 | |||
39 | A | 231 | 221 | 2.13 | |||
40 | A | 196 | 188 | 0.58 | |||
41 | A | 95 | 91 | 1.91 | |||
42 | A | 75 | 72 | 3.71 |
A | B | C |
---|---|---|
0.23316 | 0.06916 | 0.05772 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.372 | -0.707 | 0.209 |
C2 | -0.086 | 0.081 | 0.388 |
C3 | 1.067 | -0.673 | -0.320 |
C4 | 2.463 | -0.146 | 0.028 |
C5 | -0.250 | 1.536 | -0.054 |
O6 | -2.408 | -0.266 | -0.235 |
H7 | -1.303 | -1.776 | 0.523 |
H8 | 0.126 | 0.044 | 1.472 |
H9 | 1.012 | -1.738 | -0.054 |
H10 | 0.910 | -0.618 | -1.406 |
H11 | 3.237 | -0.741 | -0.472 |
H12 | 2.596 | 0.895 | -0.284 |
H13 | 2.647 | -0.198 | 1.108 |
H14 | -0.433 | 1.594 | -1.133 |
H15 | -1.105 | 2.000 | 0.446 |
H16 | 0.644 | 2.124 | 0.176 |
C1 | C2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5187 | 2.4955 | 3.8801 | 2.5219 | 1.2111 | 1.1159 | 2.0978 | 2.6101 | 2.7965 | 4.6583 | 4.3074 | 4.1497 | 2.8244 | 2.7305 | 3.4755 | C2 | 1.5187 | 1.5482 | 2.5844 | 1.5297 | 2.4295 | 2.2239 | 1.1047 | 2.1696 | 2.1674 | 3.5286 | 2.8822 | 2.8401 | 2.1733 | 2.1736 | 2.1799 | C3 | 2.4955 | 1.5482 | 1.5323 | 2.5849 | 3.5000 | 2.7465 | 2.1467 | 1.0992 | 1.0987 | 2.1760 | 2.1902 | 2.1820 | 2.8370 | 3.5276 | 2.8714 | C4 | 3.8801 | 2.5844 | 1.5323 | 3.1934 | 4.8803 | 4.1334 | 2.7542 | 2.1556 | 2.1661 | 1.0957 | 1.0951 | 1.0970 | 3.5729 | 4.1848 | 2.9132 | C5 | 2.5219 | 1.5297 | 2.5849 | 3.1934 | 2.8175 | 3.5227 | 2.1667 | 3.5084 | 2.7950 | 4.1847 | 2.9262 | 3.5711 | 1.0955 | 1.0938 | 1.0941 | O6 | 1.2111 | 2.4295 | 3.5000 | 4.8803 | 2.8175 | 2.0192 | 3.0708 | 3.7279 | 3.5362 | 5.6698 | 5.1375 | 5.2315 | 2.8577 | 2.7011 | 3.8981 | H7 | 1.1159 | 2.2239 | 2.7465 | 4.1334 | 3.5227 | 2.0192 | 2.5003 | 2.3859 | 3.1555 | 4.7609 | 4.7944 | 4.2934 | 3.8542 | 3.7815 | 4.3724 | H8 | 2.0978 | 1.1047 | 2.1467 | 2.7542 | 2.1667 | 3.0708 | 2.5003 | 2.5077 | 3.0551 | 3.7508 | 3.1478 | 2.5593 | 3.0818 | 2.5280 | 2.5047 | H9 | 2.6101 | 2.1696 | 1.0992 | 2.1556 | 3.5084 | 3.7279 | 2.3859 | 2.5077 | 1.7581 | 2.4733 | 3.0813 | 2.5289 | 3.7885 | 4.3243 | 3.8860 | H10 | 2.7965 | 2.1674 | 1.0987 | 2.1661 | 2.7950 | 3.5362 | 3.1555 | 3.0551 | 1.7581 | 2.5104 | 2.5283 | 3.0847 | 2.6024 | 3.7871 | 3.1767 | H11 | 4.6583 | 3.5286 | 2.1760 | 1.0957 | 4.1847 | 5.6698 | 4.7609 | 3.7508 | 2.4733 | 2.5104 | 1.7667 | 1.7708 | 4.3995 | 5.2153 | 3.9176 | H12 | 4.3074 | 2.8822 | 2.1902 | 1.0951 | 2.9262 | 5.1375 | 4.7944 | 3.1478 | 3.0813 | 2.5283 | 1.7667 | 1.7709 | 3.2226 | 3.9306 | 2.3522 | H13 | 4.1497 | 2.8401 | 2.1820 | 1.0970 | 3.5711 | 5.2315 | 4.2934 | 2.5593 | 2.5289 | 3.0847 | 1.7708 | 1.7709 | 4.2099 | 4.3988 | 3.2058 | H14 | 2.8244 | 2.1733 | 2.8370 | 3.5729 | 1.0955 | 2.8577 | 3.8542 | 3.0818 | 3.7885 | 2.6024 | 4.3995 | 3.2226 | 4.2099 | 1.7631 | 1.7755 | H15 | 2.7305 | 2.1736 | 3.5276 | 4.1848 | 1.0938 | 2.7011 | 3.7815 | 2.5280 | 4.3243 | 3.7871 | 5.2153 | 3.9306 | 4.3988 | 1.7631 | 1.7737 | H16 | 3.4755 | 2.1799 | 2.8714 | 2.9132 | 1.0941 | 3.8981 | 4.3724 | 2.5047 | 3.8860 | 3.1767 | 3.9176 | 2.3522 | 3.2058 | 1.7755 | 1.7737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 108.909 | C1 | C2 | C5 | 111.636 | |
C1 | C2 | H8 | 105.099 | C2 | C1 | O6 | 125.367 | |
C2 | C1 | H7 | 114.289 | C2 | C3 | C4 | 114.061 | |
C2 | C3 | H9 | 108.888 | C2 | C3 | H10 | 108.745 | |
C2 | C5 | H14 | 110.671 | C2 | C5 | H15 | 110.794 | |
C2 | C5 | H16 | 111.278 | C3 | C2 | C5 | 114.237 | |
C3 | C2 | H8 | 106.845 | C3 | C4 | H11 | 110.695 | |
C3 | C4 | H12 | 111.864 | C3 | C4 | H13 | 111.095 | |
C4 | C3 | H9 | 108.884 | C4 | C3 | H10 | 109.734 | |
C5 | C2 | H8 | 109.611 | O6 | C1 | H7 | 120.344 | |
H9 | C3 | H10 | 106.234 | H11 | C4 | H12 | 107.498 | |
H11 | C4 | H13 | 107.731 | H12 | C4 | H13 | 107.778 | |
H14 | C5 | H15 | 107.277 | H14 | C5 | H16 | 108.362 | |
H15 | C5 | H16 | 108.323 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.250 | |||
2 | C | -0.150 | |||
3 | C | -0.265 | |||
4 | C | -0.445 | |||
5 | C | -0.445 | |||
6 | O | -0.385 | |||
7 | H | 0.099 | |||
8 | H | 0.145 | |||
9 | H | 0.138 | |||
10 | H | 0.147 | |||
11 | H | 0.150 | |||
12 | H | 0.154 | |||
13 | H | 0.145 | |||
14 | H | 0.156 | |||
15 | H | 0.162 | |||
16 | H | 0.144 |
x | y | z | Total | |
---|---|---|---|---|
2.542 | -0.424 | 0.777 | 2.692 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.505 | -0.231 | 0.274 |
y | -0.231 | 8.106 | -0.259 |
z | 0.274 | -0.259 | 6.844 |
<r2> | 205.197 |
---|---|
(<r2>)1/2 | 14.325 |