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 | -250.635290 |
Energy at 298.15K | -250.646650 |
Nuclear repulsion energy | 240.443385 |
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 | 3556 | 3395 | 0.06 | |||
2 | A | 3195 | 3050 | 34.04 | |||
3 | A | 3170 | 3027 | 7.94 | |||
4 | A | 3108 | 2967 | 35.04 | |||
5 | A | 3077 | 2938 | 23.00 | |||
6 | A | 3073 | 2934 | 47.42 | |||
7 | A | 3052 | 2914 | 25.06 | |||
8 | A | 3025 | 2888 | 33.90 | |||
9 | A | 3012 | 2875 | 43.30 | |||
10 | A | 1746 | 1667 | 1.71 | |||
11 | A | 1503 | 1435 | 7.09 | |||
12 | A | 1490 | 1423 | 2.22 | |||
13 | A | 1476 | 1409 | 6.87 | |||
14 | A | 1472 | 1405 | 1.35 | |||
15 | A | 1421 | 1357 | 0.40 | |||
16 | A | 1399 | 1336 | 6.36 | |||
17 | A | 1374 | 1312 | 4.76 | |||
18 | A | 1353 | 1291 | 0.55 | |||
19 | A | 1335 | 1274 | 0.37 | |||
20 | A | 1264 | 1206 | 4.71 | |||
21 | A | 1224 | 1169 | 15.13 | |||
22 | A | 1198 | 1144 | 4.57 | |||
23 | A | 1147 | 1095 | 13.00 | |||
24 | A | 1111 | 1061 | 2.74 | |||
25 | A | 1061 | 1013 | 4.33 | |||
26 | A | 1015 | 969 | 4.91 | |||
27 | A | 1011 | 965 | 0.92 | |||
28 | A | 986 | 941 | 2.93 | |||
29 | A | 930 | 888 | 6.24 | |||
30 | A | 907 | 866 | 9.40 | |||
31 | A | 868 | 829 | 7.78 | |||
32 | A | 813 | 777 | 89.44 | |||
33 | A | 761 | 727 | 27.89 | |||
34 | A | 657 | 627 | 19.36 | |||
35 | A | 526 | 502 | 1.13 | |||
36 | A | 484 | 462 | 0.43 | |||
37 | A | 401 | 383 | 0.83 | |||
38 | A | 289 | 276 | 7.26 | |||
39 | A | 165 | 158 | 1.82 |
A | B | C |
---|---|---|
0.16476 | 0.15836 | 0.08867 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.428 | 2.077 | 0.146 |
C2 | -0.785 | 1.205 | 0.061 |
H3 | 0.971 | 2.340 | -0.094 |
C4 | 0.532 | 1.347 | -0.054 |
H5 | 2.335 | 0.348 | 0.528 |
H6 | 1.867 | 0.062 | -1.132 |
C7 | 1.464 | 0.171 | -0.115 |
H8 | 0.623 | -1.106 | 1.403 |
H9 | 1.340 | -1.993 | 0.064 |
C10 | 0.744 | -1.110 | 0.313 |
H11 | -2.313 | -0.149 | -0.587 |
H12 | -1.865 | -0.327 | 1.091 |
C13 | -1.450 | -0.144 | 0.088 |
H14 | -0.488 | -1.276 | -1.280 |
N15 | -0.582 | -1.256 | -0.272 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0870 | 2.4252 | 2.1012 | 4.1584 | 4.0678 | 3.4730 | 3.9899 | 4.9224 | 3.8601 | 2.5057 | 2.6199 | 2.2221 | 3.7637 | 3.4645 | C2 | 1.0870 | 2.0971 | 1.3300 | 3.2688 | 3.1243 | 2.4812 | 3.0204 | 3.8391 | 2.7852 | 2.1422 | 2.1382 | 1.5039 | 2.8364 | 2.4917 | H3 | 2.4252 | 2.0971 | 1.0865 | 2.4930 | 2.6587 | 2.2244 | 3.7736 | 4.3514 | 3.4813 | 4.1508 | 4.0693 | 3.4736 | 4.0765 | 3.9214 | C4 | 2.1012 | 1.3300 | 1.0865 | 2.1412 | 2.1433 | 1.5013 | 2.8546 | 3.4380 | 2.4930 | 3.2591 | 3.1397 | 2.4845 | 3.0707 | 2.8400 | H5 | 4.1584 | 3.2688 | 2.4930 | 2.1412 | 1.7476 | 1.0967 | 2.4107 | 2.5852 | 2.1684 | 4.8057 | 4.2904 | 3.8417 | 3.7249 | 3.4231 | H6 | 4.0678 | 3.1243 | 2.6587 | 2.1433 | 1.7476 | 1.0993 | 3.0557 | 2.4352 | 2.1731 | 4.2210 | 4.3607 | 3.5399 | 2.7128 | 2.9109 | C7 | 3.4730 | 2.4812 | 2.2244 | 1.5013 | 1.0967 | 1.0993 | 2.1546 | 2.1747 | 1.5304 | 3.8199 | 3.5749 | 2.9376 | 2.6950 | 2.4990 | H8 | 3.9899 | 3.0204 | 3.7736 | 2.8546 | 2.4107 | 3.0557 | 2.1546 | 1.7585 | 1.0965 | 3.6735 | 2.6252 | 2.6364 | 2.9091 | 2.0681 | H9 | 4.9224 | 3.8391 | 4.3514 | 3.4380 | 2.5852 | 2.4352 | 2.1747 | 1.7585 | 1.0940 | 4.1433 | 3.7547 | 3.3467 | 2.3792 | 2.0849 | C10 | 3.8601 | 2.7852 | 3.4813 | 2.4930 | 2.1684 | 2.1731 | 1.5304 | 1.0965 | 1.0940 | 3.3284 | 2.8322 | 2.4074 | 2.0209 | 1.4560 | H11 | 2.5057 | 2.1422 | 4.1508 | 3.2591 | 4.8057 | 4.2210 | 3.8199 | 3.6735 | 4.1433 | 3.3284 | 1.7455 | 1.0958 | 2.2550 | 2.0794 | H12 | 2.6199 | 2.1382 | 4.0693 | 3.1397 | 4.2904 | 4.3607 | 3.5749 | 2.6252 | 3.7547 | 2.8322 | 1.7455 | 1.1006 | 2.9018 | 2.0896 | C13 | 2.2221 | 1.5039 | 3.4736 | 2.4845 | 3.8417 | 3.5399 | 2.9376 | 2.6364 | 3.3467 | 2.4074 | 1.0958 | 1.1006 | 2.0201 | 1.4562 | H14 | 3.7637 | 2.8364 | 4.0765 | 3.0707 | 3.7249 | 2.7128 | 2.6950 | 2.9091 | 2.3792 | 2.0209 | 2.2550 | 2.9018 | 2.0201 | 1.0133 | N15 | 3.4645 | 2.4917 | 3.9214 | 2.8400 | 3.4231 | 2.9109 | 2.4990 | 2.0681 | 2.0849 | 1.4560 | 2.0794 | 2.0896 | 1.4562 | 1.0133 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.432 | H1 | C2 | C13 | 117.197 | |
C2 | C4 | H3 | 120.071 | C2 | C4 | C7 | 122.285 | |
C2 | C13 | H11 | 109.984 | C2 | C13 | H12 | 109.385 | |
C2 | C13 | N15 | 114.646 | H3 | C4 | C7 | 117.639 | |
C4 | C2 | C13 | 122.370 | C4 | C7 | H5 | 110.032 | |
C4 | C7 | H6 | 110.046 | C4 | C7 | C10 | 110.632 | |
H5 | C7 | H6 | 105.460 | H5 | C7 | C10 | 110.167 | |
H6 | C7 | C10 | 110.384 | C7 | C10 | H8 | 109.096 | |
C7 | C10 | H9 | 110.825 | C7 | C10 | N15 | 113.587 | |
H8 | C10 | H9 | 106.794 | H8 | C10 | N15 | 107.400 | |
H9 | C10 | N15 | 108.862 | C10 | N15 | C13 | 111.513 | |
C10 | N15 | H14 | 108.519 | H11 | C13 | H12 | 105.258 | |
H11 | C13 | N15 | 108.308 | H12 | C13 | N15 | 108.834 | |
C13 | N15 | H14 | 108.441 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.116 | |||
2 | C | -0.097 | |||
3 | H | 0.117 | |||
4 | C | -0.092 | |||
5 | H | 0.132 | |||
6 | H | 0.131 | |||
7 | C | -0.305 | |||
8 | H | 0.136 | |||
9 | H | 0.128 | |||
10 | C | -0.202 | |||
11 | H | 0.136 | |||
12 | H | 0.141 | |||
13 | C | -0.238 | |||
14 | H | 0.240 | |||
15 | N | -0.342 |
x | y | z | Total | |
---|---|---|---|---|
0.460 | 0.672 | -0.496 | 0.953 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.411 | -0.125 | -0.217 |
y | -0.125 | 8.419 | 0.059 |
z | -0.217 | 0.059 | 6.625 |
<r2> | 145.888 |
---|---|
(<r2>)1/2 | 12.078 |