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 | -250.765594 |
Energy at 298.15K | -250.776946 |
Nuclear repulsion energy | 239.814439 |
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 | 3503 | 3386 | 0.18 | |||
2 | A | 3154 | 3048 | 36.43 | |||
3 | A | 3130 | 3025 | 11.49 | |||
4 | A | 3066 | 2963 | 42.93 | |||
5 | A | 3039 | 2938 | 28.35 | |||
6 | A | 3029 | 2928 | 67.06 | |||
7 | A | 3014 | 2913 | 16.09 | |||
8 | A | 2987 | 2887 | 33.61 | |||
9 | A | 2975 | 2875 | 46.69 | |||
10 | A | 1713 | 1656 | 2.45 | |||
11 | A | 1497 | 1447 | 6.93 | |||
12 | A | 1493 | 1443 | 1.48 | |||
13 | A | 1480 | 1430 | 7.52 | |||
14 | A | 1475 | 1426 | 2.21 | |||
15 | A | 1421 | 1373 | 0.37 | |||
16 | A | 1392 | 1345 | 4.17 | |||
17 | A | 1366 | 1320 | 5.27 | |||
18 | A | 1358 | 1312 | 0.52 | |||
19 | A | 1326 | 1282 | 0.06 | |||
20 | A | 1258 | 1216 | 3.68 | |||
21 | A | 1214 | 1173 | 9.69 | |||
22 | A | 1198 | 1158 | 4.47 | |||
23 | A | 1119 | 1082 | 22.81 | |||
24 | A | 1110 | 1073 | 2.62 | |||
25 | A | 1041 | 1006 | 3.44 | |||
26 | A | 1008 | 974 | 5.87 | |||
27 | A | 1007 | 973 | 0.13 | |||
28 | A | 980 | 948 | 5.50 | |||
29 | A | 911 | 881 | 5.20 | |||
30 | A | 889 | 859 | 4.14 | |||
31 | A | 852 | 824 | 17.79 | |||
32 | A | 791 | 765 | 66.62 | |||
33 | A | 755 | 730 | 51.31 | |||
34 | A | 654 | 632 | 25.03 | |||
35 | A | 529 | 511 | 1.15 | |||
36 | A | 488 | 472 | 0.37 | |||
37 | A | 401 | 387 | 0.73 | |||
38 | A | 287 | 278 | 7.28 | |||
39 | A | 165 | 159 | 1.83 |
A | B | C |
---|---|---|
0.16351 | 0.15766 | 0.08796 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.466 | 2.054 | 0.141 |
C2 | -0.810 | 1.194 | 0.059 |
H3 | 0.920 | 2.362 | -0.091 |
C4 | 0.504 | 1.362 | -0.053 |
H5 | 2.328 | 0.400 | 0.527 |
H6 | 1.867 | 0.107 | -1.131 |
C7 | 1.464 | 0.204 | -0.116 |
H8 | 0.670 | -1.112 | 1.398 |
H9 | 1.385 | -1.966 | 0.042 |
C10 | 0.776 | -1.101 | 0.309 |
H11 | -2.310 | -0.193 | -0.590 |
H12 | -1.868 | -0.353 | 1.089 |
C13 | -1.454 | -0.169 | 0.089 |
H14 | -0.484 | -1.327 | -1.272 |
N15 | -0.559 | -1.273 | -0.263 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0849 | 2.4170 | 2.0972 | 4.1566 | 4.0642 | 3.4747 | 4.0208 | 4.9292 | 3.8743 | 2.5088 | 2.6177 | 2.2232 | 3.7942 | 3.4714 | C2 | 1.0849 | 2.0930 | 1.3295 | 3.2703 | 3.1245 | 2.4861 | 3.0499 | 3.8473 | 2.8010 | 2.1431 | 2.1383 | 1.5072 | 2.8694 | 2.4998 | H3 | 2.4170 | 2.0930 | 1.0842 | 2.4929 | 2.6578 | 2.2263 | 3.7887 | 4.3549 | 3.4894 | 4.1482 | 4.0665 | 3.4746 | 4.1203 | 3.9280 | C4 | 2.0972 | 1.3295 | 1.0842 | 2.1416 | 2.1434 | 1.5053 | 2.8729 | 3.4434 | 2.5041 | 3.2592 | 3.1415 | 2.4891 | 3.1133 | 2.8485 | H5 | 4.1566 | 3.2703 | 2.4929 | 2.1416 | 1.7456 | 1.0945 | 2.4073 | 2.5923 | 2.1698 | 4.8069 | 4.2994 | 3.8492 | 3.7581 | 3.4288 | H6 | 4.0642 | 3.1245 | 2.6578 | 2.1434 | 1.7456 | 1.0968 | 3.0520 | 2.4296 | 2.1734 | 4.2223 | 4.3688 | 3.5485 | 2.7572 | 2.9228 | C7 | 3.4747 | 2.4861 | 2.2263 | 1.5053 | 1.0945 | 1.0968 | 2.1570 | 2.1763 | 1.5347 | 3.8239 | 3.5859 | 2.9483 | 2.7337 | 2.5086 | H8 | 4.0208 | 3.0499 | 3.7887 | 2.8729 | 2.4073 | 3.0520 | 2.1570 | 1.7547 | 1.0936 | 3.6982 | 2.6668 | 2.6673 | 2.9161 | 2.0723 | H9 | 4.9292 | 3.8473 | 4.3549 | 3.4434 | 2.5923 | 2.4296 | 2.1763 | 1.7547 | 1.0910 | 4.1470 | 3.7789 | 3.3605 | 2.3719 | 2.0868 | C10 | 3.8743 | 2.8010 | 3.4894 | 2.5041 | 2.1698 | 2.1734 | 1.5347 | 1.0936 | 1.0910 | 3.3404 | 2.8562 | 2.4273 | 2.0344 | 1.4631 | H11 | 2.5088 | 2.1431 | 4.1482 | 3.2592 | 4.8069 | 4.2223 | 3.8239 | 3.6982 | 4.1470 | 3.3404 | 1.7435 | 1.0928 | 2.2556 | 2.0827 | H12 | 2.6177 | 2.1383 | 4.0665 | 3.1415 | 4.2994 | 4.3688 | 3.5859 | 2.6668 | 3.7789 | 2.8562 | 1.7435 | 1.0978 | 2.9049 | 2.0939 | C13 | 2.2232 | 1.5072 | 3.4746 | 2.4891 | 3.8492 | 3.5485 | 2.9483 | 2.6673 | 3.3605 | 2.4273 | 1.0928 | 1.0978 | 2.0337 | 1.4638 | H14 | 3.7942 | 2.8694 | 4.1203 | 3.1133 | 3.7581 | 2.7572 | 2.7337 | 2.9161 | 2.3719 | 2.0344 | 2.2556 | 2.9049 | 2.0337 | 1.0133 | N15 | 3.4714 | 2.4998 | 3.9280 | 2.8485 | 3.4288 | 2.9228 | 2.5086 | 2.0723 | 2.0868 | 1.4631 | 2.0827 | 2.0939 | 1.4638 | 1.0133 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.263 | H1 | C2 | C13 | 117.180 | |
C2 | C4 | H3 | 119.909 | C2 | C4 | C7 | 122.442 | |
C2 | C13 | H11 | 110.001 | C2 | C13 | H12 | 109.335 | |
C2 | C13 | N15 | 114.569 | H3 | C4 | C7 | 117.646 | |
C4 | C2 | C13 | 122.555 | C4 | C7 | H5 | 109.918 | |
C4 | C7 | H6 | 109.917 | C4 | C7 | C10 | 110.911 | |
H5 | C7 | H6 | 105.607 | H5 | C7 | C10 | 110.103 | |
H6 | C7 | C10 | 110.254 | C7 | C10 | H8 | 109.151 | |
C7 | C10 | H9 | 110.832 | C7 | C10 | N15 | 113.590 | |
H8 | C10 | H9 | 106.874 | H8 | C10 | N15 | 107.413 | |
H9 | C10 | N15 | 108.712 | C10 | N15 | C13 | 112.056 | |
C10 | N15 | H14 | 109.125 | H11 | C13 | H12 | 105.485 | |
H11 | C13 | N15 | 108.228 | H12 | C13 | N15 | 108.823 | |
C13 | N15 | H14 | 109.016 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.109 | 0.105 | ||
2 | C | -0.150 | -0.269 | ||
3 | H | 0.111 | 0.107 | ||
4 | C | -0.140 | -0.182 | ||
5 | H | 0.083 | -0.028 | ||
6 | H | 0.085 | -0.001 | ||
7 | C | -0.153 | 0.117 | ||
8 | H | 0.081 | 0.048 | ||
9 | H | 0.092 | -0.003 | ||
10 | C | -0.093 | 0.175 | ||
11 | H | 0.088 | -0.006 | ||
12 | H | 0.090 | 0.018 | ||
13 | C | -0.083 | 0.337 | ||
14 | H | 0.092 | 0.354 | ||
15 | N | -0.213 | -0.772 |
x | y | z | Total | |
---|---|---|---|---|
0.454 | 0.615 | -0.499 | 0.913 | |
CHELPG | ||||
AIM | ||||
ESP | 0.442 | 0.574 | -0.485 | 0.872 |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.389 | -0.043 | -0.229 |
y | -0.043 | 9.372 | 0.030 |
z | -0.229 | 0.030 | 7.491 |
<r2> | 147.411 |
---|---|
(<r2>)1/2 | 12.141 |