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 | -43.461354 |
Energy at 298.15K | -43.472495 |
Nuclear repulsion energy | 128.279305 |
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 | 3518 | 3407 | 2.52 | |||
2 | A | 3167 | 3067 | 65.03 | |||
3 | A | 3128 | 3029 | 18.23 | |||
4 | A | 3107 | 3009 | 70.09 | |||
5 | A | 3070 | 2973 | 37.36 | |||
6 | A | 3058 | 2962 | 118.29 | |||
7 | A | 3042 | 2946 | 24.68 | |||
8 | A | 3010 | 2915 | 73.62 | |||
9 | A | 3005 | 2910 | 58.26 | |||
10 | A | 1702 | 1648 | 2.74 | |||
11 | A | 1502 | 1454 | 3.60 | |||
12 | A | 1493 | 1446 | 5.25 | |||
13 | A | 1491 | 1444 | 4.52 | |||
14 | A | 1482 | 1435 | 9.79 | |||
15 | A | 1410 | 1366 | 0.56 | |||
16 | A | 1383 | 1339 | 1.74 | |||
17 | A | 1358 | 1315 | 4.54 | |||
18 | A | 1355 | 1312 | 1.78 | |||
19 | A | 1314 | 1273 | 0.32 | |||
20 | A | 1248 | 1208 | 3.64 | |||
21 | A | 1215 | 1176 | 12.85 | |||
22 | A | 1186 | 1149 | 7.68 | |||
23 | A | 1125 | 1090 | 15.12 | |||
24 | A | 1097 | 1062 | 1.60 | |||
25 | A | 1045 | 1012 | 6.29 | |||
26 | A | 1009 | 977 | 0.18 | |||
27 | A | 1001 | 970 | 1.16 | |||
28 | A | 975 | 944 | 8.65 | |||
29 | A | 903 | 874 | 4.19 | |||
30 | A | 883 | 855 | 7.21 | |||
31 | A | 838 | 812 | 8.54 | |||
32 | A | 765 | 740 | 18.15 | |||
33 | A | 682 | 660 | 103.97 | |||
34 | A | 627 | 607 | 127.37 | |||
35 | A | 514 | 497 | 5.66 | |||
36 | A | 475 | 460 | 0.84 | |||
37 | A | 374 | 362 | 2.52 | |||
38 | A | 276 | 267 | 15.49 | |||
39 | A | 147 | 142 | 4.66 |
A | B | C |
---|---|---|
0.15771 | 0.15114 | 0.08461 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.579 | 2.042 | 0.150 |
C2 | -0.886 | 1.198 | 0.055 |
H3 | 0.844 | 2.447 | -0.077 |
C4 | 0.461 | 1.420 | -0.052 |
H5 | 2.363 | 0.516 | 0.490 |
H6 | 1.856 | 0.174 | -1.175 |
C7 | 1.481 | 0.275 | -0.136 |
H8 | 0.716 | -1.048 | 1.437 |
H9 | 1.480 | -1.926 | 0.089 |
C10 | 0.834 | -1.067 | 0.339 |
H11 | -2.338 | -0.284 | -0.623 |
H12 | -1.907 | -0.415 | 1.089 |
C13 | -1.489 | -0.218 | 0.082 |
H14 | -0.463 | -1.459 | -1.264 |
N15 | -0.516 | -1.296 | -0.253 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0966 | 2.4676 | 2.1431 | 4.2413 | 4.1292 | 3.5457 | 4.0591 | 5.0111 | 3.9404 | 2.5655 | 2.6508 | 2.2630 | 3.9379 | 3.5271 | C2 | 1.0966 | 2.1377 | 1.3694 | 3.3481 | 3.1751 | 2.5479 | 3.0857 | 3.9190 | 2.8581 | 2.1823 | 2.1712 | 1.5392 | 2.9968 | 2.5406 | H3 | 2.4676 | 2.1377 | 1.0964 | 2.5210 | 2.7196 | 2.2638 | 3.8109 | 4.4216 | 3.5385 | 4.2282 | 4.1373 | 3.5451 | 4.2872 | 3.9865 | C4 | 2.1431 | 1.3694 | 1.0964 | 2.1742 | 2.1816 | 1.5353 | 2.8936 | 3.5000 | 2.5448 | 3.3259 | 3.2057 | 2.5499 | 3.2580 | 2.8935 | H5 | 4.2413 | 3.3481 | 2.5210 | 2.1742 | 1.7736 | 1.1079 | 2.4613 | 2.6272 | 2.2064 | 4.8963 | 4.4113 | 3.9422 | 3.8688 | 3.4819 | H6 | 4.1292 | 3.1751 | 2.7196 | 2.1816 | 1.7736 | 1.1091 | 3.1014 | 2.4794 | 2.2089 | 4.2549 | 4.4313 | 3.5947 | 2.8387 | 2.9392 | C7 | 3.5457 | 2.5479 | 2.2638 | 1.5353 | 1.1079 | 1.1091 | 2.1940 | 2.2125 | 1.5645 | 3.8902 | 3.6686 | 3.0185 | 2.8397 | 2.5440 | H8 | 4.0591 | 3.0857 | 3.8109 | 2.8936 | 2.4613 | 3.1014 | 2.1940 | 1.7812 | 1.1044 | 3.7616 | 2.7204 | 2.7176 | 2.9757 | 2.1058 | H9 | 5.0111 | 3.9190 | 4.4216 | 3.5000 | 2.6272 | 2.4794 | 2.2125 | 1.7812 | 1.1037 | 4.2166 | 3.8416 | 3.4251 | 2.4135 | 2.1206 | C10 | 3.9404 | 2.8581 | 3.5385 | 2.5448 | 2.2064 | 2.2089 | 1.5645 | 1.1044 | 1.1037 | 3.4052 | 2.9154 | 2.4860 | 2.0990 | 1.4913 | H11 | 2.5655 | 2.1823 | 4.2282 | 3.3259 | 4.8963 | 4.2549 | 3.8902 | 3.7616 | 4.2166 | 3.4052 | 1.7700 | 1.1051 | 2.3036 | 2.1170 | H12 | 2.6508 | 2.1712 | 4.1373 | 3.2057 | 4.4113 | 4.4313 | 3.6686 | 2.7204 | 3.8416 | 2.9154 | 1.7700 | 1.1086 | 2.9516 | 2.1247 | C13 | 2.2630 | 1.5392 | 3.5451 | 2.5499 | 3.9422 | 3.5947 | 3.0185 | 2.7176 | 3.4251 | 2.4860 | 1.1051 | 1.1086 | 2.0983 | 1.4905 | H14 | 3.9379 | 2.9968 | 4.2872 | 3.2580 | 3.8688 | 2.8387 | 2.8397 | 2.9757 | 2.4135 | 2.0990 | 2.3036 | 2.9516 | 2.0983 | 1.0252 | N15 | 3.5271 | 2.5406 | 3.9865 | 2.8935 | 3.4819 | 2.9392 | 2.5440 | 2.1058 | 2.1206 | 1.4913 | 2.1170 | 2.1247 | 1.4905 | 1.0252 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.289 | H1 | C2 | C13 | 117.322 | |
C2 | C4 | H3 | 119.796 | C2 | C4 | C7 | 122.496 | |
C2 | C13 | H11 | 110.153 | C2 | C13 | H12 | 109.084 | |
C2 | C13 | N15 | 113.964 | H3 | C4 | C7 | 117.707 | |
C4 | C2 | C13 | 122.373 | C4 | C7 | H5 | 109.623 | |
C4 | C7 | H6 | 110.130 | C4 | C7 | C10 | 110.357 | |
H5 | C7 | H6 | 106.264 | H5 | C7 | C10 | 110.132 | |
H6 | C7 | C10 | 110.255 | C7 | C10 | H8 | 109.366 | |
C7 | C10 | H9 | 110.856 | C7 | C10 | N15 | 112.697 | |
H8 | C10 | H9 | 107.540 | H8 | C10 | N15 | 107.502 | |
H9 | C10 | N15 | 108.696 | C10 | N15 | C13 | 112.969 | |
C10 | N15 | H14 | 111.707 | H11 | C13 | H12 | 106.181 | |
H11 | C13 | N15 | 108.384 | H12 | C13 | N15 | 108.778 | |
C13 | N15 | H14 | 111.703 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.249 | |||
2 | C | -0.274 | |||
3 | H | 0.250 | |||
4 | C | -0.306 | |||
5 | H | 0.117 | |||
6 | H | 0.125 | |||
7 | C | -0.122 | |||
8 | H | 0.157 | |||
9 | H | 0.189 | |||
10 | C | -0.366 | |||
11 | H | 0.166 | |||
12 | H | 0.153 | |||
13 | C | -0.354 | |||
14 | H | 0.221 | |||
15 | N | -0.207 |
x | y | z | Total | |
---|---|---|---|---|
0.581 | 0.964 | -0.645 | 1.297 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.403 | 0.090 | -0.234 |
y | 0.090 | 8.074 | 0.077 |
z | -0.234 | 0.077 | 6.305 |
<r2> | 125.948 |
---|---|
(<r2>)1/2 | 11.223 |