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 | -213.719902 |
Energy at 298.15K | -213.732592 |
HF Energy | -213.719902 |
Nuclear repulsion energy | 189.234020 |
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' | 3534 | 3393 | 0.31 | |||
2 | A' | 3147 | 3021 | 44.77 | |||
3 | A' | 3126 | 3002 | 73.01 | |||
4 | A' | 3063 | 2940 | 65.24 | |||
5 | A' | 3054 | 2933 | 8.67 | |||
6 | A' | 2942 | 2825 | 187.56 | |||
7 | A' | 1531 | 1470 | 2.01 | |||
8 | A' | 1503 | 1443 | 2.72 | |||
9 | A' | 1490 | 1430 | 16.37 | |||
10 | A' | 1432 | 1375 | 3.63 | |||
11 | A' | 1393 | 1337 | 1.52 | |||
12 | A' | 1323 | 1270 | 4.31 | |||
13 | A' | 1235 | 1185 | 1.29 | |||
14 | A' | 1171 | 1124 | 14.47 | |||
15 | A' | 1077 | 1034 | 8.00 | |||
16 | A' | 906 | 870 | 6.27 | |||
17 | A' | 826 | 793 | 1.14 | |||
18 | A' | 775 | 744 | 75.20 | |||
19 | A' | 424 | 408 | 0.28 | |||
20 | A' | 261 | 250 | 0.77 | |||
21 | A' | 181 | 174 | 0.69 | |||
22 | A' | 109 | 104 | 1.16 | |||
23 | A" | 3147 | 3021 | 13.72 | |||
24 | A" | 3126 | 3001 | 15.31 | |||
25 | A" | 3061 | 2939 | 4.56 | |||
26 | A" | 3054 | 2932 | 27.97 | |||
27 | A" | 2939 | 2822 | 13.82 | |||
28 | A" | 1520 | 1459 | 8.04 | |||
29 | A" | 1507 | 1447 | 10.55 | |||
30 | A" | 1498 | 1439 | 11.34 | |||
31 | A" | 1480 | 1421 | 13.55 | |||
32 | A" | 1408 | 1352 | 16.53 | |||
33 | A" | 1357 | 1303 | 24.46 | |||
34 | A" | 1285 | 1234 | 4.26 | |||
35 | A" | 1188 | 1141 | 52.13 | |||
36 | A" | 1116 | 1071 | 6.83 | |||
37 | A" | 1072 | 1030 | 3.85 | |||
38 | A" | 955 | 917 | 0.14 | |||
39 | A" | 807 | 775 | 0.32 | |||
40 | A" | 420 | 403 | 0.66 | |||
41 | A" | 259 | 249 | 0.73 | |||
42 | A" | 116 | 112 | 1.17 |
A | B | C |
---|---|---|
0.59603 | 0.07075 | 0.06667 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.017 | -0.278 | 0.000 |
C2 | 0.017 | 0.516 | 1.213 |
C3 | 0.017 | 0.516 | -1.213 |
C4 | 0.017 | -0.371 | 2.441 |
C5 | 0.017 | -0.371 | -2.441 |
H6 | -0.796 | -0.884 | 0.000 |
H7 | -0.832 | 1.219 | 1.259 |
H8 | 0.922 | 1.131 | 1.206 |
H9 | -0.832 | 1.219 | -1.259 |
H10 | 0.922 | 1.131 | -1.206 |
H11 | 0.071 | 0.221 | 3.355 |
H12 | -0.894 | -0.972 | 2.491 |
H13 | 0.867 | -1.052 | 2.414 |
H14 | 0.071 | 0.221 | -3.355 |
H15 | -0.894 | -0.972 | -2.491 |
H16 | 0.867 | -1.052 | -2.414 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4500 | 1.4500 | 2.4431 | 2.4431 | 1.0136 | 2.1329 | 2.0635 | 2.1329 | 2.0635 | 3.3924 | 2.7412 | 2.6742 | 3.3924 | 2.7412 | 2.6742 | C2 | 1.4500 | 2.4260 | 1.5154 | 3.7605 | 2.0230 | 1.1034 | 1.0938 | 2.7070 | 2.6547 | 2.1629 | 2.1628 | 2.1510 | 4.5779 | 4.0941 | 4.0425 | C3 | 1.4500 | 2.4260 | 3.7605 | 1.5154 | 2.0230 | 2.7070 | 2.6547 | 1.1034 | 1.0938 | 4.5779 | 4.0941 | 4.0425 | 2.1629 | 2.1628 | 2.1510 | C4 | 2.4431 | 1.5154 | 3.7605 | 4.8826 | 2.6236 | 2.1559 | 2.1451 | 4.1166 | 4.0469 | 1.0903 | 1.0924 | 1.0897 | 5.8267 | 5.0511 | 4.9764 | C5 | 2.4431 | 3.7605 | 1.5154 | 4.8826 | 2.6236 | 4.1166 | 4.0469 | 2.1559 | 2.1451 | 5.8267 | 5.0511 | 4.9764 | 1.0903 | 1.0924 | 1.0897 | H6 | 1.0136 | 2.0230 | 2.0230 | 2.6236 | 2.6236 | 2.4519 | 2.9092 | 2.4519 | 2.9092 | 3.6371 | 2.4940 | 2.9363 | 3.6371 | 2.4940 | 2.9363 | H7 | 2.1329 | 1.1034 | 2.7070 | 2.1559 | 4.1166 | 2.4519 | 1.7568 | 2.5188 | 3.0267 | 2.4908 | 2.5146 | 3.0631 | 4.8067 | 4.3439 | 4.6416 | H8 | 2.0635 | 1.0938 | 2.6547 | 2.1451 | 4.0469 | 2.9092 | 1.7568 | 3.0267 | 2.4117 | 2.4841 | 3.0612 | 2.4962 | 4.7279 | 4.6243 | 4.2281 | H9 | 2.1329 | 2.7070 | 1.1034 | 4.1166 | 2.1559 | 2.4519 | 2.5188 | 3.0267 | 1.7568 | 4.8067 | 4.3439 | 4.6416 | 2.4908 | 2.5146 | 3.0631 | H10 | 2.0635 | 2.6547 | 1.0938 | 4.0469 | 2.1451 | 2.9092 | 3.0267 | 2.4117 | 1.7568 | 4.7279 | 4.6243 | 4.2281 | 2.4841 | 3.0612 | 2.4962 | H11 | 3.3924 | 2.1629 | 4.5779 | 1.0903 | 5.8267 | 3.6371 | 2.4908 | 2.4841 | 4.8067 | 4.7279 | 1.7614 | 1.7721 | 6.7100 | 6.0437 | 5.9617 | H12 | 2.7412 | 2.1628 | 4.0941 | 1.0924 | 5.0511 | 2.4940 | 2.5146 | 3.0612 | 4.3439 | 4.6243 | 1.7614 | 1.7644 | 6.0437 | 4.9811 | 5.2121 | H13 | 2.6742 | 2.1510 | 4.0425 | 1.0897 | 4.9764 | 2.9363 | 3.0631 | 2.4962 | 4.6416 | 4.2281 | 1.7721 | 1.7644 | 5.9617 | 5.2121 | 4.8288 | H14 | 3.3924 | 4.5779 | 2.1629 | 5.8267 | 1.0903 | 3.6371 | 4.8067 | 4.7279 | 2.4908 | 2.4841 | 6.7100 | 6.0437 | 5.9617 | 1.7614 | 1.7721 | H15 | 2.7412 | 4.0941 | 2.1628 | 5.0511 | 1.0924 | 2.4940 | 4.3439 | 4.6243 | 2.5146 | 3.0612 | 6.0437 | 4.9811 | 5.2121 | 1.7614 | 1.7644 | H16 | 2.6742 | 4.0425 | 2.1510 | 4.9764 | 1.0897 | 2.9363 | 4.6416 | 4.2281 | 3.0631 | 2.4962 | 5.9617 | 5.2121 | 4.8288 | 1.7721 | 1.7644 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 110.929 | N1 | C2 | H7 | 112.599 | |
N1 | C2 | H8 | 107.605 | N1 | C3 | C5 | 110.929 | |
N1 | C3 | H9 | 112.599 | N1 | C3 | H10 | 107.605 | |
C2 | N1 | C3 | 113.560 | C2 | N1 | H6 | 109.120 | |
C2 | C4 | H11 | 111.169 | C2 | C4 | H12 | 111.028 | |
C2 | C4 | H13 | 110.247 | C3 | N1 | H6 | 109.120 | |
C3 | C5 | H14 | 111.169 | C3 | C5 | H15 | 111.028 | |
C3 | C5 | H16 | 110.247 | C4 | C2 | H7 | 109.825 | |
C4 | C2 | H8 | 109.539 | C5 | C3 | H8 | 150.947 | |
C5 | C3 | H10 | 109.539 | H7 | C2 | H8 | 106.176 | |
H9 | C3 | H10 | 106.176 | H11 | C4 | H12 | 107.607 | |
H11 | C4 | H13 | 108.763 | H12 | C4 | H13 | 107.916 | |
H14 | C5 | H15 | 107.607 | H14 | C5 | H16 | 108.763 | |
H15 | C5 | H16 | 107.916 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.392 | |||
2 | C | -0.134 | |||
3 | C | -0.134 | |||
4 | C | -0.349 | |||
5 | C | -0.349 | |||
6 | H | 0.187 | |||
7 | H | 0.097 | |||
8 | H | 0.125 | |||
9 | H | 0.097 | |||
10 | H | 0.125 | |||
11 | H | 0.120 | |||
12 | H | 0.114 | |||
13 | H | 0.130 | |||
14 | H | 0.120 | |||
15 | H | 0.114 | |||
16 | H | 0.130 |
x | y | z | Total | |
---|---|---|---|---|
-0.782 | 0.399 | 0.000 | 0.878 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.323 | 0.024 | 0.000 |
y | 0.024 | 7.855 | 0.000 |
z | 0.000 | 0.000 | 9.935 |
<r2> | 185.710 |
---|---|
(<r2>)1/2 | 13.628 |