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 | -363.421828 |
Energy at 298.15K | -363.430042 |
Nuclear repulsion energy | 401.111439 |
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' | 3711 | 3529 | 66.58 | |||
2 | A' | 3305 | 3144 | 4.55 | |||
3 | A' | 3285 | 3124 | 1.27 | |||
4 | A' | 3236 | 3077 | 21.92 | |||
5 | A' | 3224 | 3066 | 33.23 | |||
6 | A' | 3213 | 3056 | 2.92 | |||
7 | A' | 3207 | 3050 | 1.83 | |||
8 | A' | 1704 | 1620 | 2.85 | |||
9 | A' | 1659 | 1578 | 1.91 | |||
10 | A' | 1589 | 1511 | 7.78 | |||
11 | A' | 1556 | 1480 | 5.35 | |||
12 | A' | 1515 | 1441 | 25.34 | |||
13 | A' | 1486 | 1413 | 12.85 | |||
14 | A' | 1412 | 1343 | 36.25 | |||
15 | A' | 1401 | 1332 | 4.47 | |||
16 | A' | 1330 | 1265 | 7.16 | |||
17 | A' | 1284 | 1221 | 10.50 | |||
18 | A' | 1243 | 1183 | 4.08 | |||
19 | A' | 1186 | 1128 | 1.08 | |||
20 | A' | 1159 | 1102 | 1.01 | |||
21 | A' | 1129 | 1073 | 24.92 | |||
22 | A' | 1104 | 1050 | 4.06 | |||
23 | A' | 1053 | 1002 | 4.74 | |||
24 | A' | 916 | 871 | 6.03 | |||
25 | A' | 889 | 846 | 0.35 | |||
26 | A' | 784 | 746 | 2.70 | |||
27 | A' | 618 | 588 | 1.20 | |||
28 | A' | 554 | 527 | 0.07 | |||
29 | A' | 404 | 384 | 3.98 | |||
30 | A" | 975 | 927 | 0.02 | |||
31 | A" | 931 | 885 | 2.05 | |||
32 | A" | 865 | 823 | 3.80 | |||
33 | A" | 858 | 816 | 0.64 | |||
34 | A" | 786 | 747 | 11.81 | |||
35 | A" | 757 | 720 | 78.81 | |||
36 | A" | 733 | 697 | 31.94 | |||
37 | A" | 623 | 592 | 5.25 | |||
38 | A" | 588 | 559 | 0.78 | |||
39 | A" | 434 | 413 | 0.55 | |||
40 | A" | 395 | 375 | 90.81 | |||
41 | A" | 247 | 235 | 0.00 | |||
42 | A" | 217 | 206 | 11.74 |
A | B | C |
---|---|---|
0.13008 | 0.05480 | 0.03856 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.084 | 1.558 | 0.000 |
C2 | -2.240 | 0.809 | 0.000 |
C3 | -1.929 | -0.521 | 0.000 |
C4 | 0.418 | -1.680 | 0.000 |
C5 | 1.775 | -1.403 | 0.000 |
C6 | 2.246 | -0.074 | 0.000 |
C7 | 1.369 | 0.999 | 0.000 |
C8 | 0.000 | 0.713 | 0.000 |
C9 | -0.495 | -0.614 | 0.000 |
H10 | -1.043 | 2.563 | 0.000 |
H11 | -3.206 | 1.296 | 0.000 |
H12 | -2.633 | -1.343 | 0.000 |
H13 | 0.062 | -2.708 | 0.000 |
H14 | 2.493 | -2.219 | 0.000 |
H15 | 3.317 | 0.111 | 0.000 |
H16 | 1.734 | 2.023 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3771 | 2.2442 | 3.5698 | 4.1162 | 3.7085 | 2.5166 | 1.3746 | 2.2504 | 1.0063 | 2.1379 | 3.2880 | 4.4169 | 5.2021 | 4.6328 | 2.8561 | C2 | 1.3771 | 1.3659 | 3.6414 | 4.5837 | 4.5715 | 3.6141 | 2.2419 | 2.2512 | 2.1242 | 1.0823 | 2.1869 | 4.2027 | 5.6183 | 5.6001 | 4.1549 | C3 | 2.2442 | 1.3659 | 2.6176 | 3.8074 | 4.1984 | 3.6315 | 2.2902 | 1.4367 | 3.2095 | 2.2213 | 1.0816 | 2.9569 | 4.7365 | 5.2835 | 4.4596 | C4 | 3.5698 | 3.6414 | 2.6176 | 1.3848 | 2.4327 | 2.8425 | 2.4297 | 1.4040 | 4.4880 | 4.6898 | 3.0695 | 1.0874 | 2.1435 | 3.4073 | 3.9300 | C5 | 4.1162 | 4.5837 | 3.8074 | 1.3848 | 1.4095 | 2.4355 | 2.7621 | 2.4034 | 4.8652 | 5.6654 | 4.4081 | 2.1532 | 1.0868 | 2.1608 | 3.4263 | C6 | 3.7085 | 4.5715 | 4.1984 | 2.4327 | 1.4095 | 1.3853 | 2.3797 | 2.7934 | 4.2154 | 5.6214 | 5.0405 | 3.4208 | 2.1588 | 1.0870 | 2.1590 | C7 | 2.5166 | 3.6141 | 3.6315 | 2.8425 | 2.4355 | 1.3853 | 1.3987 | 2.4650 | 2.8750 | 4.5851 | 4.6365 | 3.9299 | 3.4080 | 2.1400 | 1.0874 | C8 | 1.3746 | 2.2419 | 2.2902 | 2.4297 | 2.7621 | 2.3797 | 1.3987 | 1.4166 | 2.1237 | 3.2587 | 3.3403 | 3.4214 | 3.8487 | 3.3709 | 2.1728 | C9 | 2.2504 | 2.2512 | 1.4367 | 1.4040 | 2.4034 | 2.7934 | 2.4650 | 1.4166 | 3.2242 | 3.3163 | 2.2583 | 2.1665 | 3.3919 | 3.8802 | 3.4528 | H10 | 1.0063 | 2.1242 | 3.2095 | 4.4880 | 4.8652 | 4.2154 | 2.8750 | 2.1237 | 3.2242 | 2.5075 | 4.2173 | 5.3854 | 5.9473 | 5.0016 | 2.8282 | H11 | 2.1379 | 1.0823 | 2.2213 | 4.6898 | 5.6654 | 5.6214 | 4.5851 | 3.2587 | 3.3163 | 2.5075 | 2.7003 | 5.1682 | 6.6959 | 6.6296 | 4.9930 | H12 | 3.2880 | 2.1869 | 1.0816 | 3.0695 | 4.4081 | 5.0405 | 4.6365 | 3.3403 | 2.2583 | 4.2173 | 2.7003 | 3.0207 | 5.2000 | 6.1244 | 5.5130 | H13 | 4.4169 | 4.2027 | 2.9569 | 1.0874 | 2.1532 | 3.4208 | 3.9299 | 3.4214 | 2.1665 | 5.3854 | 5.1682 | 3.0207 | 2.4795 | 4.3055 | 5.0173 | H14 | 5.2021 | 5.6183 | 4.7365 | 2.1435 | 1.0868 | 2.1588 | 3.4080 | 3.8487 | 3.3919 | 5.9473 | 6.6959 | 5.2000 | 2.4795 | 2.4713 | 4.3095 | H15 | 4.6328 | 5.6001 | 5.2835 | 3.4073 | 2.1608 | 1.0870 | 2.1400 | 3.3709 | 3.8802 | 5.0016 | 6.6296 | 6.1244 | 4.3055 | 2.4713 | 2.4823 | H16 | 2.8561 | 4.1549 | 4.4596 | 3.9300 | 3.4263 | 2.1590 | 1.0874 | 2.1728 | 3.4528 | 2.8282 | 4.9930 | 5.5130 | 5.0173 | 4.3095 | 2.4823 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 109.804 | N1 | C2 | H11 | 120.275 | |
N1 | C8 | C7 | 130.314 | N1 | C8 | C9 | 107.456 | |
C2 | N1 | C8 | 109.120 | C2 | N1 | H10 | 125.345 | |
C2 | C3 | C9 | 106.856 | C2 | C3 | H12 | 126.247 | |
C3 | C2 | H11 | 129.921 | C3 | C9 | C4 | 134.284 | |
C3 | C9 | C8 | 106.764 | C4 | C5 | C6 | 121.052 | |
C4 | C5 | H14 | 119.796 | C4 | C9 | C8 | 118.952 | |
C5 | C4 | C9 | 119.039 | C5 | C4 | H13 | 120.669 | |
C5 | C6 | C7 | 121.252 | C5 | C6 | H15 | 119.326 | |
C6 | C5 | H14 | 119.152 | C6 | C7 | C8 | 117.475 | |
C6 | C7 | H16 | 121.183 | C7 | C6 | H15 | 119.422 | |
C7 | C8 | C9 | 122.230 | C8 | N1 | H10 | 125.534 | |
C8 | C7 | H16 | 121.342 | C9 | C3 | H12 | 126.898 | |
C9 | C4 | H13 | 120.292 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.714 | |||
2 | C | 0.029 | |||
3 | C | -0.254 | |||
4 | C | -0.222 | |||
5 | C | -0.177 | |||
6 | C | -0.191 | |||
7 | C | -0.186 | |||
8 | C | 0.308 | |||
9 | C | 0.074 | |||
10 | H | 0.352 | |||
11 | H | 0.183 | |||
12 | H | 0.165 | |||
13 | H | 0.161 | |||
14 | H | 0.156 | |||
15 | H | 0.158 | |||
16 | H | 0.158 |
x | y | z | Total | |
---|---|---|---|---|
-0.901 | 2.015 | 0.000 | 2.208 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.614 | -1.447 | 0.000 |
y | -1.447 | 14.256 | 0.000 |
z | 0.000 | 0.000 | 4.414 |
<r2> | 280.596 |
---|---|
(<r2>)1/2 | 16.751 |