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 | -267.536424 |
Energy at 298.15K | -267.551187 |
HF Energy | -267.536424 |
Nuclear repulsion energy | 268.289488 |
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' | 3495 | 3311 | 0.36 | |||
2 | A' | 3390 | 3211 | 1.18 | |||
3 | A' | 3159 | 2992 | 19.93 | |||
4 | A' | 3140 | 2974 | 31.09 | |||
5 | A' | 3073 | 2911 | 3.66 | |||
6 | A' | 3053 | 2891 | 34.97 | |||
7 | A' | 1708 | 1618 | 36.89 | |||
8 | A' | 1703 | 1613 | 14.87 | |||
9 | A' | 1581 | 1497 | 12.71 | |||
10 | A' | 1567 | 1485 | 7.68 | |||
11 | A' | 1526 | 1446 | 0.69 | |||
12 | A' | 1461 | 1383 | 18.61 | |||
13 | A' | 1392 | 1318 | 0.69 | |||
14 | A' | 1291 | 1223 | 13.66 | |||
15 | A' | 1262 | 1195 | 16.66 | |||
16 | A' | 1116 | 1057 | 9.82 | |||
17 | A' | 1046 | 990 | 0.20 | |||
18 | A' | 948 | 898 | 9.53 | |||
19 | A' | 770 | 729 | 2.55 | |||
20 | A' | 735 | 696 | 282.42 | |||
21 | A' | 605 | 573 | 252.33 | |||
22 | A' | 507 | 480 | 69.13 | |||
23 | A' | 419 | 397 | 26.34 | |||
24 | A' | 368 | 349 | 3.31 | |||
25 | A' | 307 | 291 | 4.84 | |||
26 | A' | 264 | 250 | 5.19 | |||
27 | A" | 3607 | 3417 | 1.13 | |||
28 | A" | 3497 | 3312 | 0.16 | |||
29 | A" | 3155 | 2988 | 2.70 | |||
30 | A" | 3137 | 2972 | 15.94 | |||
31 | A" | 3099 | 2935 | 25.15 | |||
32 | A" | 3069 | 2907 | 22.24 | |||
33 | A" | 1558 | 1476 | 0.01 | |||
34 | A" | 1553 | 1471 | 2.91 | |||
35 | A" | 1441 | 1365 | 24.23 | |||
36 | A" | 1419 | 1344 | 0.68 | |||
37 | A" | 1359 | 1287 | 0.94 | |||
38 | A" | 1194 | 1131 | 0.07 | |||
39 | A" | 1073 | 1016 | 1.50 | |||
40 | A" | 1039 | 984 | 1.17 | |||
41 | A" | 984 | 932 | 0.17 | |||
42 | A" | 866 | 821 | 0.91 | |||
43 | A" | 448 | 424 | 1.67 | |||
44 | A" | 358 | 339 | 19.01 | |||
45 | A" | 337 | 319 | 12.52 | |||
46 | A" | 296 | 280 | 79.77 | |||
47 | A" | 251 | 238 | 0.59 | |||
48 | A" | 124 | 117 | 2.10 |
A | B | C |
---|---|---|
0.14727 | 0.08560 | 0.08468 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.154 | 0.409 | 0.000 |
H2 | 1.107 | -1.317 | 0.885 |
H3 | 1.107 | -1.317 | -0.885 |
N4 | -0.646 | -2.036 | 0.000 |
H5 | -1.215 | -1.996 | 0.845 |
H6 | -1.215 | -1.996 | -0.845 |
N7 | 1.389 | 1.227 | 0.000 |
H8 | 1.954 | 1.058 | -0.839 |
H9 | 1.954 | 1.058 | 0.839 |
C10 | 0.492 | -1.107 | 0.000 |
C11 | -0.646 | 0.768 | -1.258 |
C12 | -0.646 | 0.768 | 1.258 |
H13 | -0.067 | 0.524 | -2.158 |
H14 | -0.067 | 0.524 | 2.158 |
H15 | -1.585 | 0.207 | 1.281 |
H16 | -1.585 | 0.207 | -1.281 |
H17 | -0.860 | 1.840 | -1.259 |
H18 | -0.860 | 1.840 | 1.259 |
C1 | H2 | H3 | N4 | H5 | H6 | N7 | H8 | H9 | C10 | C11 | C12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.1607 | 2.1607 | 2.5719 | 2.8939 | 2.8939 | 1.4810 | 2.0890 | 2.0890 | 1.5525 | 1.5335 | 1.5335 | 2.1723 | 2.1723 | 2.1697 | 2.1697 | 2.1593 | 2.1593 | H2 | 2.1607 | 1.7700 | 2.0908 | 2.4197 | 2.9744 | 2.7081 | 3.0547 | 2.5219 | 1.0982 | 3.4658 | 2.7494 | 3.7454 | 2.5276 | 3.1186 | 3.7765 | 4.2933 | 3.7384 | H3 | 2.1607 | 1.7700 | 2.0908 | 2.9744 | 2.4197 | 2.7081 | 2.5219 | 3.0547 | 1.0982 | 2.7494 | 3.4658 | 2.5276 | 3.7454 | 3.7765 | 3.1186 | 3.7384 | 4.2933 | N4 | 2.5719 | 2.0908 | 2.0908 | 1.0198 | 1.0198 | 3.8449 | 4.1270 | 4.1270 | 1.4685 | 3.0730 | 3.0730 | 3.3974 | 3.3974 | 2.7483 | 2.7483 | 4.0804 | 4.0804 | H5 | 2.8939 | 2.4197 | 2.9744 | 1.0198 | 1.6902 | 4.2290 | 4.7126 | 4.4013 | 2.1021 | 3.5199 | 2.8527 | 4.0851 | 3.0649 | 2.2765 | 3.0845 | 4.3897 | 3.8748 | H6 | 2.8939 | 2.9744 | 2.4197 | 1.0198 | 1.6902 | 4.2290 | 4.4013 | 4.7126 | 2.1021 | 2.8527 | 3.5199 | 3.0649 | 4.0851 | 3.0845 | 2.2765 | 3.8748 | 4.3897 | N7 | 1.4810 | 2.7081 | 2.7081 | 3.8449 | 4.2290 | 4.2290 | 1.0258 | 1.0258 | 2.5001 | 2.4356 | 2.4356 | 2.6966 | 2.6966 | 3.3949 | 3.3949 | 2.6495 | 2.6495 | H8 | 2.0890 | 3.0547 | 2.5219 | 4.1270 | 4.7126 | 4.4013 | 1.0258 | 1.6789 | 2.7438 | 2.6488 | 3.3526 | 2.4715 | 3.6544 | 4.2123 | 3.6662 | 2.9506 | 3.5963 | H9 | 2.0890 | 2.5219 | 3.0547 | 4.1270 | 4.4013 | 4.7126 | 1.0258 | 1.6789 | 2.7438 | 3.3526 | 2.6488 | 3.6544 | 2.4715 | 3.6662 | 4.2123 | 3.5963 | 2.9506 | C10 | 1.5525 | 1.0982 | 1.0982 | 1.4685 | 2.1021 | 2.1021 | 2.5001 | 2.7438 | 2.7438 | 2.5281 | 2.5281 | 2.7620 | 2.7620 | 2.7712 | 2.7712 | 3.4777 | 3.4777 | C11 | 1.5335 | 3.4658 | 2.7494 | 3.0730 | 3.5199 | 2.8527 | 2.4356 | 2.6488 | 3.3526 | 2.5281 | 2.5156 | 1.0974 | 3.4729 | 2.7649 | 1.0943 | 1.0928 | 2.7438 | C12 | 1.5335 | 2.7494 | 3.4658 | 3.0730 | 2.8527 | 3.5199 | 2.4356 | 3.3526 | 2.6488 | 2.5281 | 2.5156 | 3.4729 | 1.0974 | 1.0943 | 2.7649 | 2.7438 | 1.0928 | H13 | 2.1723 | 3.7454 | 2.5276 | 3.3974 | 4.0851 | 3.0649 | 2.6966 | 2.4715 | 3.6544 | 2.7620 | 1.0974 | 3.4729 | 4.3158 | 3.7725 | 1.7808 | 1.7799 | 3.7463 | H14 | 2.1723 | 2.5276 | 3.7454 | 3.3974 | 3.0649 | 4.0851 | 2.6966 | 3.6544 | 2.4715 | 2.7620 | 3.4729 | 1.0974 | 4.3158 | 1.7808 | 3.7725 | 3.7463 | 1.7799 | H15 | 2.1697 | 3.1186 | 3.7765 | 2.7483 | 2.2765 | 3.0845 | 3.3949 | 4.2123 | 3.6662 | 2.7712 | 2.7649 | 1.0943 | 3.7725 | 1.7808 | 2.5629 | 3.1056 | 1.7864 | H16 | 2.1697 | 3.7765 | 3.1186 | 2.7483 | 3.0845 | 2.2765 | 3.3949 | 3.6662 | 4.2123 | 2.7712 | 1.0943 | 2.7649 | 1.7808 | 3.7725 | 2.5629 | 1.7864 | 3.1056 | H17 | 2.1593 | 4.2933 | 3.7384 | 4.0804 | 4.3897 | 3.8748 | 2.6495 | 2.9506 | 3.5963 | 3.4777 | 1.0928 | 2.7438 | 1.7799 | 3.7463 | 3.1056 | 1.7864 | 2.5180 | H18 | 2.1593 | 3.7384 | 4.2933 | 4.0804 | 3.8748 | 4.3897 | 2.6495 | 3.5963 | 2.9506 | 3.4777 | 2.7438 | 1.0928 | 3.7463 | 1.7799 | 1.7864 | 3.1056 | 2.5180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N7 | H8 | 111.594 | C1 | N7 | H9 | 111.594 | |
C1 | C10 | H2 | 107.978 | C1 | C10 | H3 | 107.978 | |
C1 | C10 | N4 | 116.690 | C1 | C11 | H13 | 110.220 | |
C1 | C11 | H16 | 110.195 | C1 | C11 | H17 | 109.466 | |
C1 | C12 | H14 | 110.220 | C1 | C12 | H15 | 110.195 | |
C1 | C12 | H18 | 109.466 | H2 | C10 | H3 | 107.385 | |
H2 | C10 | N4 | 108.230 | H3 | C10 | N4 | 108.230 | |
H5 | N4 | H6 | 111.935 | H5 | N4 | C10 | 114.092 | |
H6 | N4 | C10 | 114.092 | N7 | C1 | C10 | 110.986 | |
N7 | C1 | C11 | 107.782 | N7 | C1 | C12 | 107.782 | |
H8 | N7 | H9 | 109.842 | C10 | C1 | C11 | 110.012 | |
C10 | C1 | C12 | 110.012 | C11 | C1 | C12 | 110.217 | |
H13 | C11 | H16 | 108.688 | H13 | C11 | H17 | 108.712 | |
H14 | C12 | H15 | 108.688 | H14 | C12 | H18 | 108.712 | |
H15 | C12 | H18 | 109.534 | H16 | C11 | H17 | 109.534 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.048 | |||
2 | H | 0.191 | |||
3 | H | 0.191 | |||
4 | N | -0.699 | |||
5 | H | 0.279 | |||
6 | H | 0.279 | |||
7 | N | -0.660 | |||
8 | H | 0.266 | |||
9 | H | 0.266 | |||
10 | C | -0.180 | |||
11 | C | -0.509 | |||
12 | C | -0.509 | |||
13 | H | 0.180 | |||
14 | H | 0.180 | |||
15 | H | 0.174 | |||
16 | H | 0.174 | |||
17 | H | 0.213 | |||
18 | H | 0.213 |
x | y | z | Total | |
---|---|---|---|---|
-0.169 | -0.111 | 0.000 | 0.202 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.836 | 0.505 | 0.000 |
y | 0.505 | 7.121 | 0.000 |
z | 0.000 | 0.000 | 7.938 |
<r2> | 183.032 |
---|---|
(<r2>)1/2 | 13.529 |