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 | -250.625427 |
Energy at 298.15K | -250.634762 |
HF Energy | -250.625427 |
Nuclear repulsion energy | 219.742398 |
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 | 3080 | 3033 | 18.98 | |||
2 | A | 3070 | 3023 | 21.08 | |||
3 | A | 3059 | 3012 | 39.16 | |||
4 | A | 3049 | 3002 | 37.22 | |||
5 | A | 3023 | 2977 | 4.75 | |||
6 | A | 2998 | 2952 | 15.79 | |||
7 | A | 2989 | 2943 | 28.68 | |||
8 | A | 2982 | 2936 | 17.15 | |||
9 | A | 2964 | 2918 | 3.60 | |||
10 | A | 2267 | 2232 | 13.39 | |||
11 | A | 1485 | 1462 | 2.17 | |||
12 | A | 1477 | 1455 | 9.79 | |||
13 | A | 1472 | 1450 | 5.84 | |||
14 | A | 1467 | 1444 | 7.43 | |||
15 | A | 1458 | 1436 | 0.20 | |||
16 | A | 1388 | 1367 | 1.73 | |||
17 | A | 1381 | 1360 | 4.40 | |||
18 | A | 1350 | 1329 | 0.56 | |||
19 | A | 1315 | 1295 | 0.96 | |||
20 | A | 1293 | 1273 | 3.28 | |||
21 | A | 1259 | 1239 | 0.92 | |||
22 | A | 1161 | 1143 | 1.96 | |||
23 | A | 1107 | 1090 | 0.24 | |||
24 | A | 1095 | 1079 | 4.51 | |||
25 | A | 1018 | 1003 | 1.26 | |||
26 | A | 972 | 957 | 0.64 | |||
27 | A | 956 | 942 | 5.09 | |||
28 | A | 878 | 864 | 0.60 | |||
29 | A | 796 | 784 | 0.76 | |||
30 | A | 750 | 738 | 2.46 | |||
31 | A | 557 | 549 | 0.05 | |||
32 | A | 528 | 519 | 0.86 | |||
33 | A | 392 | 386 | 0.13 | |||
34 | A | 319 | 314 | 0.55 | |||
35 | A | 281 | 276 | 0.17 | |||
36 | A | 216 | 213 | 0.14 | |||
37 | A | 199 | 196 | 2.25 | |||
38 | A | 158 | 156 | 5.46 | |||
39 | A | 72 | 71 | 1.65 |
A | B | C |
---|---|---|
0.21521 | 0.07355 | 0.05873 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.522 | -0.297 | 0.120 |
N2 | -2.591 | -0.694 | -0.091 |
C3 | -0.037 | 1.651 | -0.150 |
H4 | -0.142 | 1.685 | -1.239 |
H5 | -0.808 | 2.287 | 0.290 |
H6 | 0.940 | 2.059 | 0.119 |
C7 | 2.313 | -0.422 | 0.078 |
H8 | 2.459 | -0.380 | 1.163 |
H9 | 2.992 | -1.181 | -0.320 |
H10 | 2.617 | 0.542 | -0.340 |
C11 | 0.866 | -0.768 | -0.272 |
H12 | 0.725 | -0.766 | -1.359 |
H13 | 0.636 | -1.782 | 0.071 |
C14 | -0.165 | 0.202 | 0.358 |
H15 | -0.015 | 0.198 | 1.446 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1597 | 2.4644 | 2.7709 | 2.6862 | 3.4073 | 3.8373 | 4.1160 | 4.6213 | 4.2486 | 2.4650 | 2.7309 | 2.6203 | 1.4650 | 2.0674 | N2 | 1.1597 | 3.4680 | 3.6019 | 3.4946 | 4.4821 | 4.9144 | 5.2125 | 5.6091 | 5.3588 | 3.4620 | 3.5509 | 3.4092 | 2.6246 | 3.1296 | C3 | 2.4644 | 3.4680 | 1.0940 | 1.0926 | 1.0921 | 3.1415 | 3.4755 | 4.1504 | 2.8826 | 2.5844 | 2.8075 | 3.5055 | 1.5409 | 2.1586 | H4 | 2.7709 | 3.6019 | 1.0940 | 1.7727 | 1.7760 | 3.4925 | 4.0985 | 4.3453 | 3.1188 | 2.8223 | 2.6022 | 3.7868 | 2.1789 | 3.0716 | H5 | 2.6862 | 3.4946 | 1.0926 | 1.7727 | 1.7714 | 4.1384 | 4.3074 | 5.1816 | 3.8958 | 3.5286 | 3.7934 | 4.3238 | 2.1835 | 2.5161 | H6 | 3.4073 | 4.4821 | 1.0921 | 1.7760 | 1.7714 | 2.8354 | 3.0570 | 3.8604 | 2.3074 | 2.8544 | 3.1951 | 3.8532 | 2.1738 | 2.4767 | C7 | 3.8373 | 4.9144 | 3.1415 | 3.4925 | 4.1384 | 2.8354 | 1.0961 | 1.0941 | 1.0938 | 1.5288 | 2.1689 | 2.1595 | 2.5706 | 2.7710 | H8 | 4.1160 | 5.2125 | 3.4755 | 4.0985 | 4.3074 | 3.0570 | 1.0961 | 1.7685 | 1.7710 | 2.1789 | 3.0848 | 2.5459 | 2.8058 | 2.5565 | H9 | 4.6213 | 5.6091 | 4.1504 | 4.3453 | 5.1816 | 3.8604 | 1.0941 | 1.7685 | 1.7640 | 2.1672 | 2.5282 | 2.4630 | 3.5131 | 3.7511 | H10 | 4.2486 | 5.3588 | 2.8826 | 3.1188 | 3.8958 | 2.3074 | 1.0938 | 1.7710 | 1.7640 | 2.1886 | 2.5159 | 3.0819 | 2.8887 | 3.2000 | C11 | 2.4650 | 3.4620 | 2.5844 | 2.8223 | 3.5286 | 2.8544 | 1.5288 | 2.1789 | 2.1672 | 2.1886 | 1.0962 | 1.0950 | 1.5487 | 2.1590 | H12 | 2.7309 | 3.5509 | 2.8075 | 2.6022 | 3.7934 | 3.1951 | 2.1689 | 3.0848 | 2.5282 | 2.5159 | 1.0962 | 1.7564 | 2.1622 | 3.0574 | H13 | 2.6203 | 3.4092 | 3.5055 | 3.7868 | 4.3238 | 3.8532 | 2.1595 | 2.5459 | 2.4630 | 3.0819 | 1.0950 | 1.7564 | 2.1589 | 2.4979 | C14 | 1.4650 | 2.6246 | 1.5409 | 2.1789 | 2.1835 | 2.1738 | 2.5706 | 2.8058 | 3.5131 | 2.8887 | 1.5487 | 2.1622 | 2.1589 | 1.0991 | H15 | 2.0674 | 3.1296 | 2.1586 | 3.0716 | 2.5161 | 2.4767 | 2.7710 | 2.5565 | 3.7511 | 3.2000 | 2.1590 | 3.0574 | 2.4979 | 1.0991 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 110.115 | C1 | C14 | C11 | 109.722 | |
C1 | C14 | H15 | 106.596 | N2 | C1 | C14 | 178.801 | |
C3 | C14 | C11 | 113.545 | C3 | C14 | H15 | 108.549 | |
H4 | C3 | H5 | 108.332 | H4 | C3 | H6 | 108.666 | |
H4 | C3 | C14 | 110.425 | H5 | C3 | H6 | 108.347 | |
H5 | C3 | C14 | 110.870 | H6 | C3 | C14 | 110.134 | |
C7 | C11 | H12 | 110.343 | C7 | C11 | H13 | 109.677 | |
C7 | C11 | C14 | 113.292 | H8 | C7 | H9 | 107.705 | |
H8 | C7 | H10 | 107.939 | H8 | C7 | C11 | 111.153 | |
H9 | C7 | H10 | 107.464 | H9 | C7 | C11 | 110.334 | |
H10 | C7 | C11 | 112.064 | C11 | C14 | H15 | 108.050 | |
H12 | C11 | H13 | 106.560 | H12 | C11 | C14 | 108.455 | |
H13 | C11 | C14 | 108.268 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.371 | |||
2 | N | -0.794 | |||
3 | C | -0.548 | |||
4 | H | 0.164 | |||
5 | H | 0.075 | |||
6 | H | 0.149 | |||
7 | C | -0.568 | |||
8 | H | 0.142 | |||
9 | H | 0.075 | |||
10 | H | 0.184 | |||
11 | C | -0.094 | |||
12 | H | 0.092 | |||
13 | H | 0.054 | |||
14 | C | 0.600 | |||
15 | H | 0.098 |
x | y | z | Total | |
---|---|---|---|---|
4.002 | 1.336 | 0.517 | 4.251 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.364 | 0.491 | 0.237 |
y | 0.491 | 9.710 | 0.100 |
z | 0.237 | 0.100 | 8.452 |
<r2> | 199.607 |
---|---|
(<r2>)1/2 | 14.128 |