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 | -286.340683 |
Energy at 298.15K | -286.351007 |
Nuclear repulsion energy | 248.906592 |
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 | 3650 | 3595 | 43.46 | |||
2 | A | 3504 | 3451 | 33.16 | |||
3 | A | 3073 | 3027 | 13.19 | |||
4 | A | 3071 | 3025 | 2.23 | |||
5 | A | 3069 | 3023 | 22.66 | |||
6 | A | 3069 | 3022 | 11.86 | |||
7 | A | 2979 | 2934 | 15.97 | |||
8 | A | 2978 | 2933 | 26.36 | |||
9 | A | 2956 | 2912 | 34.17 | |||
10 | A | 1767 | 1741 | 282.72 | |||
11 | A | 1547 | 1524 | 176.10 | |||
12 | A | 1452 | 1430 | 30.58 | |||
13 | A | 1431 | 1410 | 15.24 | |||
14 | A | 1421 | 1399 | 3.53 | |||
15 | A | 1412 | 1391 | 3.14 | |||
16 | A | 1384 | 1363 | 56.82 | |||
17 | A | 1343 | 1323 | 13.99 | |||
18 | A | 1328 | 1308 | 15.57 | |||
19 | A | 1272 | 1253 | 0.06 | |||
20 | A | 1242 | 1223 | 44.29 | |||
21 | A | 1158 | 1141 | 0.95 | |||
22 | A | 1114 | 1098 | 0.06 | |||
23 | A | 1092 | 1075 | 5.12 | |||
24 | A | 1017 | 1002 | 9.57 | |||
25 | A | 951 | 936 | 0.47 | |||
26 | A | 923 | 909 | 4.33 | |||
27 | A | 892 | 879 | 3.09 | |||
28 | A | 757 | 746 | 4.22 | |||
29 | A | 755 | 744 | 3.49 | |||
30 | A | 598 | 589 | 4.50 | |||
31 | A | 594 | 585 | 14.90 | |||
32 | A | 463 | 456 | 2.44 | |||
33 | A | 321 | 316 | 1.03 | |||
34 | A | 316 | 312 | 188.32 | |||
35 | A | 286 | 281 | 3.85 | |||
36 | A | 242 | 238 | 7.50 | |||
37 | A | 238 | 234 | 1.63 | |||
38 | A | 207 | 204 | 2.00 | |||
39 | A | 29 | 28 | 8.23 |
A | B | C |
---|---|---|
0.16610 | 0.08861 | 0.08627 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.337 | 1.249 | -0.027 |
H2 | 0.843 | 2.171 | -0.378 |
H3 | 1.356 | 1.272 | 1.076 |
H4 | 2.376 | 1.249 | -0.397 |
C5 | 1.337 | -1.249 | -0.027 |
H6 | 0.843 | -2.171 | -0.377 |
H7 | 1.356 | -1.271 | 1.077 |
C8 | 0.607 | -0.000 | -0.483 |
H9 | 0.524 | -0.000 | -1.589 |
N10 | -1.816 | -0.000 | -0.743 |
H11 | -2.764 | -0.000 | -0.367 |
H12 | -1.675 | -0.000 | -1.750 |
C13 | -0.776 | -0.000 | 0.129 |
O14 | -0.944 | 0.000 | 1.345 |
H15 | 2.376 | -1.249 | -0.397 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | H9 | N10 | H11 | H12 | C13 | O14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1033 | 1.1041 | 1.1034 | 2.4975 | 3.4731 | 2.7515 | 1.5167 | 2.1589 | 3.4655 | 4.2997 | 3.6879 | 2.4596 | 2.9399 | 2.7306 | H2 | 1.1033 | 1.7851 | 1.7892 | 3.4731 | 4.3423 | 3.7722 | 2.1865 | 2.5068 | 3.4519 | 4.2097 | 3.5972 | 2.7556 | 3.2974 | 3.7481 | H3 | 1.1041 | 1.7851 | 1.7927 | 2.7515 | 3.7722 | 2.5431 | 2.1473 | 3.0686 | 3.8711 | 4.5465 | 4.3354 | 2.6575 | 2.6415 | 3.0930 | H4 | 1.1034 | 1.7892 | 1.7927 | 2.7306 | 3.7481 | 3.0930 | 2.1675 | 2.5324 | 4.3876 | 5.2894 | 4.4503 | 3.4317 | 3.9519 | 2.4980 | C5 | 2.4975 | 3.4731 | 2.7515 | 2.7306 | 1.1033 | 1.1041 | 1.5167 | 2.1589 | 3.4655 | 4.2998 | 3.6879 | 2.4596 | 2.9400 | 1.1034 | H6 | 3.4731 | 4.3423 | 3.7722 | 3.7481 | 1.1033 | 1.7851 | 2.1865 | 2.5069 | 3.4520 | 4.2097 | 3.5971 | 2.7556 | 3.2975 | 1.7892 | H7 | 2.7515 | 3.7722 | 2.5431 | 3.0930 | 1.1041 | 1.7851 | 2.1473 | 3.0686 | 3.8712 | 4.5465 | 4.3353 | 2.6575 | 2.6416 | 1.7927 | C8 | 1.5167 | 2.1865 | 2.1473 | 2.1675 | 1.5167 | 2.1865 | 2.1473 | 1.1092 | 2.4364 | 3.3724 | 2.6101 | 1.5127 | 2.3972 | 2.1675 | H9 | 2.1589 | 2.5068 | 3.0686 | 2.5324 | 2.1589 | 2.5069 | 3.0686 | 1.1092 | 2.4878 | 3.5072 | 2.2048 | 2.1547 | 3.2807 | 2.5324 | N10 | 3.4655 | 3.4519 | 3.8711 | 4.3876 | 3.4655 | 3.4520 | 3.8712 | 2.4364 | 2.4878 | 1.0197 | 1.0172 | 1.3563 | 2.2623 | 4.3877 | H11 | 4.2997 | 4.2097 | 4.5465 | 5.2894 | 4.2998 | 4.2097 | 4.5465 | 3.3724 | 3.5072 | 1.0197 | 1.7601 | 2.0480 | 2.4983 | 5.2895 | H12 | 3.6879 | 3.5972 | 4.3354 | 4.4503 | 3.6879 | 3.5971 | 4.3353 | 2.6101 | 2.2048 | 1.0172 | 1.7601 | 2.0829 | 3.1803 | 4.4502 | C13 | 2.4596 | 2.7556 | 2.6575 | 3.4317 | 2.4596 | 2.7556 | 2.6575 | 1.5127 | 2.1547 | 1.3563 | 2.0480 | 2.0829 | 1.2274 | 3.4317 | O14 | 2.9399 | 3.2974 | 2.6415 | 3.9519 | 2.9400 | 3.2975 | 2.6416 | 2.3972 | 3.2807 | 2.2623 | 2.4983 | 3.1803 | 1.2274 | 3.9520 | H15 | 2.7306 | 3.7481 | 3.0930 | 2.4980 | 1.1034 | 1.7892 | 1.7927 | 2.1675 | 2.5324 | 4.3877 | 5.2895 | 4.4502 | 3.4317 | 3.9520 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C5 | 110.844 | C1 | C8 | H9 | 109.631 | |
C1 | C8 | C13 | 108.569 | H2 | C1 | H3 | 107.936 | |
H2 | C1 | H4 | 108.353 | H2 | C1 | C8 | 112.173 | |
H3 | C1 | H4 | 108.604 | H3 | C1 | C8 | 109.024 | |
H4 | C1 | C8 | 110.652 | C5 | C8 | H9 | 109.632 | |
C5 | C8 | C13 | 108.568 | H6 | C5 | H7 | 107.936 | |
H6 | C5 | C8 | 112.173 | H6 | C5 | H15 | 108.353 | |
H7 | C5 | C8 | 109.024 | H7 | C5 | H15 | 108.604 | |
C8 | C5 | H15 | 110.652 | C8 | C13 | N10 | 116.142 | |
C8 | C13 | O14 | 121.706 | H9 | C8 | C13 | 109.570 | |
N10 | C13 | O14 | 122.152 | H11 | N10 | H12 | 119.565 | |
H11 | N10 | C13 | 118.383 | H12 | N10 | C13 | 122.052 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.638 | |||
2 | H | 0.187 | |||
3 | H | 0.219 | |||
4 | H | 0.182 | |||
5 | C | -0.638 | |||
6 | H | 0.187 | |||
7 | H | 0.219 | |||
8 | C | 0.000 | |||
9 | H | 0.144 | |||
10 | N | -0.515 | |||
11 | H | 0.334 | |||
12 | H | 0.307 | |||
13 | C | 0.307 | |||
14 | O | -0.477 | |||
15 | H | 0.182 |
x | y | z | Total | |
---|---|---|---|---|
-0.292 | -0.001 | -3.765 | 3.776 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.298 | 0.000 | 0.386 |
y | 0.000 | 8.309 | 0.000 |
z | 0.386 | 0.000 | 9.239 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |