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 | -249.084009 |
Energy at 298.15K | -249.095738 |
Nuclear repulsion energy | 241.251433 |
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 | 3753 | 3410 | 1.49 | |||
2 | A | 3304 | 3002 | 36.16 | |||
3 | A | 3278 | 2978 | 14.66 | |||
4 | A | 3205 | 2912 | 58.99 | |||
5 | A | 3186 | 2895 | 37.21 | |||
6 | A | 3173 | 2883 | 81.70 | |||
7 | A | 3155 | 2866 | 17.74 | |||
8 | A | 3137 | 2850 | 51.22 | |||
9 | A | 3129 | 2843 | 40.72 | |||
10 | A | 1849 | 1680 | 3.60 | |||
11 | A | 1626 | 1478 | 10.81 | |||
12 | A | 1623 | 1475 | 1.99 | |||
13 | A | 1610 | 1463 | 3.24 | |||
14 | A | 1602 | 1455 | 3.84 | |||
15 | A | 1535 | 1395 | 0.32 | |||
16 | A | 1525 | 1385 | 12.71 | |||
17 | A | 1492 | 1355 | 4.57 | |||
18 | A | 1471 | 1337 | 0.20 | |||
19 | A | 1438 | 1307 | 0.96 | |||
20 | A | 1362 | 1238 | 4.19 | |||
21 | A | 1310 | 1190 | 18.35 | |||
22 | A | 1293 | 1175 | 5.90 | |||
23 | A | 1226 | 1114 | 20.02 | |||
24 | A | 1209 | 1099 | 1.84 | |||
25 | A | 1117 | 1015 | 2.18 | |||
26 | A | 1114 | 1012 | 1.51 | |||
27 | A | 1088 | 989 | 9.82 | |||
28 | A | 1061 | 964 | 10.62 | |||
29 | A | 974 | 885 | 12.09 | |||
30 | A | 949 | 862 | 4.20 | |||
31 | A | 907 | 824 | 23.35 | |||
32 | A | 863 | 785 | 63.41 | |||
33 | A | 815 | 741 | 54.08 | |||
34 | A | 717 | 651 | 24.92 | |||
35 | A | 565 | 513 | 1.04 | |||
36 | A | 520 | 472 | 0.54 | |||
37 | A | 433 | 393 | 0.65 | |||
38 | A | 308 | 280 | 8.18 | |||
39 | A | 185 | 168 | 1.92 |
A | B | C |
---|---|---|
0.16513 | 0.15963 | 0.08901 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.492 | 2.017 | 0.135 |
C2 | -0.825 | 1.175 | 0.058 |
H3 | 0.868 | 2.366 | -0.091 |
C4 | 0.474 | 1.366 | -0.051 |
H5 | 2.306 | 0.433 | 0.525 |
H6 | 1.850 | 0.138 | -1.125 |
C7 | 1.454 | 0.224 | -0.115 |
H8 | 0.681 | -1.098 | 1.389 |
H9 | 1.408 | -1.933 | 0.044 |
C10 | 0.789 | -1.085 | 0.309 |
H11 | -2.295 | -0.234 | -0.581 |
H12 | -1.841 | -0.392 | 1.086 |
C13 | -1.445 | -0.199 | 0.091 |
H14 | -0.457 | -1.323 | -1.263 |
N15 | -0.530 | -1.266 | -0.269 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0766 | 2.3955 | 2.0786 | 4.1334 | 4.0355 | 3.4576 | 3.9998 | 4.9008 | 3.8540 | 2.4948 | 2.6131 | 2.2172 | 3.7653 | 3.4447 | C2 | 1.0766 | 2.0750 | 1.3169 | 3.2516 | 3.1036 | 2.4758 | 3.0343 | 3.8270 | 2.7884 | 2.1342 | 2.1314 | 1.5081 | 2.8496 | 2.4806 | H3 | 2.3955 | 2.0750 | 1.0760 | 2.4871 | 2.6461 | 2.2210 | 3.7720 | 4.3348 | 3.4752 | 4.1234 | 4.0405 | 3.4586 | 4.0909 | 3.8958 | C4 | 2.0786 | 1.3169 | 1.0760 | 2.1354 | 2.1349 | 1.5063 | 2.8614 | 3.4296 | 2.4970 | 3.2410 | 3.1203 | 2.4798 | 3.0922 | 2.8250 | H5 | 4.1334 | 3.2516 | 2.4871 | 2.1354 | 1.7381 | 1.0862 | 2.3947 | 2.5761 | 2.1575 | 4.7790 | 4.2653 | 3.8287 | 3.7301 | 3.4002 | H6 | 4.0355 | 3.1036 | 2.6461 | 2.1349 | 1.7381 | 1.0884 | 3.0363 | 2.4184 | 2.1634 | 4.1968 | 4.3349 | 3.5283 | 2.7334 | 2.8927 | C7 | 3.4576 | 2.4758 | 2.2210 | 1.5063 | 1.0862 | 1.0884 | 2.1474 | 2.1633 | 1.5290 | 3.8057 | 3.5609 | 2.9372 | 2.7132 | 2.4863 | H8 | 3.9998 | 3.0343 | 3.7720 | 2.8614 | 2.3947 | 3.0363 | 2.1474 | 1.7426 | 1.0854 | 3.6718 | 2.6361 | 2.6478 | 2.8942 | 2.0596 | H9 | 4.9008 | 3.8270 | 4.3348 | 3.4296 | 2.5761 | 2.4184 | 2.1633 | 1.7426 | 1.0831 | 4.1217 | 3.7439 | 3.3387 | 2.3570 | 2.0732 | C10 | 3.8540 | 2.7884 | 3.4752 | 2.4970 | 2.1575 | 2.1634 | 1.5290 | 1.0854 | 1.0831 | 3.3204 | 2.8280 | 2.4126 | 2.0195 | 1.4510 | H11 | 2.4948 | 2.1342 | 4.1234 | 3.2410 | 4.7790 | 4.1968 | 3.8057 | 3.6718 | 4.1217 | 3.3204 | 1.7346 | 1.0842 | 2.2426 | 2.0683 | H12 | 2.6131 | 2.1314 | 4.0405 | 3.1203 | 4.2653 | 4.3349 | 3.5609 | 2.6361 | 3.7439 | 2.8280 | 1.7346 | 1.0877 | 2.8806 | 2.0779 | C13 | 2.2172 | 1.5081 | 3.4586 | 2.4798 | 3.8287 | 3.5283 | 2.9372 | 2.6478 | 3.3387 | 2.4126 | 1.0842 | 1.0877 | 2.0178 | 1.4507 | H14 | 3.7653 | 2.8496 | 4.0909 | 3.0922 | 3.7301 | 2.7334 | 2.7132 | 2.8942 | 2.3570 | 2.0195 | 2.2426 | 2.8806 | 2.0178 | 0.9983 | N15 | 3.4447 | 2.4806 | 3.8958 | 2.8250 | 3.4002 | 2.8927 | 2.4863 | 2.0596 | 2.0732 | 1.4510 | 2.0683 | 2.0779 | 1.4507 | 0.9983 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.219 | H1 | C2 | C13 | 117.167 | |
C2 | C4 | H3 | 119.914 | C2 | C4 | C7 | 122.405 | |
C2 | C13 | H11 | 109.749 | C2 | C13 | H12 | 109.321 | |
C2 | C13 | N15 | 113.923 | H3 | C4 | C7 | 117.680 | |
C4 | C2 | C13 | 122.613 | C4 | C7 | H5 | 109.855 | |
C4 | C7 | H6 | 109.675 | C4 | C7 | C10 | 110.702 | |
H5 | C7 | H6 | 106.121 | H5 | C7 | C10 | 110.026 | |
H6 | C7 | C10 | 110.360 | C7 | C10 | H8 | 109.273 | |
C7 | C10 | H9 | 110.671 | C7 | C10 | N15 | 113.068 | |
H8 | C10 | H9 | 106.952 | H8 | C10 | N15 | 107.723 | |
H9 | C10 | N15 | 108.930 | C10 | N15 | C13 | 112.494 | |
C10 | N15 | H14 | 109.696 | H11 | C13 | H12 | 106.009 | |
H11 | C13 | N15 | 108.490 | H12 | C13 | N15 | 109.046 | |
C13 | N15 | H14 | 109.576 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.107 | |||
2 | C | -0.023 | |||
3 | H | 0.104 | |||
4 | C | -0.171 | |||
5 | H | 0.105 | |||
6 | H | 0.126 | |||
7 | C | 0.046 | |||
8 | H | 0.127 | |||
9 | H | 0.110 | |||
10 | C | -0.020 | |||
11 | H | 0.113 | |||
12 | H | 0.128 | |||
13 | C | 0.177 | |||
14 | H | 0.173 | |||
15 | N | -1.103 |
x | y | z | Total | |
---|---|---|---|---|
0.514 | 0.755 | -0.478 | 1.031 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.929 | 0.080 | -0.172 |
y | 0.080 | 9.141 | 0.006 |
z | -0.172 | 0.006 | 7.677 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |