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 | -229.572003 |
Energy at 298.15K | -229.584375 |
Nuclear repulsion energy | 194.251840 |
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 | 3479 | 3443 | 1.21 | |||
2 | A | 3461 | 3425 | 1.54 | |||
3 | A | 3388 | 3353 | 8.85 | |||
4 | A | 3386 | 3350 | 5.47 | |||
5 | A | 3044 | 3013 | 34.29 | |||
6 | A | 3028 | 2997 | 37.32 | |||
7 | A | 3005 | 2974 | 30.92 | |||
8 | A | 2964 | 2933 | 42.97 | |||
9 | A | 2956 | 2925 | 31.19 | |||
10 | A | 2819 | 2790 | 98.15 | |||
11 | A | 1666 | 1648 | 6.86 | |||
12 | A | 1654 | 1637 | 67.91 | |||
13 | A | 1471 | 1455 | 5.18 | |||
14 | A | 1457 | 1442 | 7.00 | |||
15 | A | 1432 | 1417 | 1.34 | |||
16 | A | 1375 | 1360 | 5.18 | |||
17 | A | 1370 | 1355 | 2.54 | |||
18 | A | 1362 | 1348 | 10.11 | |||
19 | A | 1334 | 1320 | 11.66 | |||
20 | A | 1304 | 1290 | 7.14 | |||
21 | A | 1239 | 1226 | 1.74 | |||
22 | A | 1181 | 1169 | 3.66 | |||
23 | A | 1137 | 1125 | 2.97 | |||
24 | A | 1089 | 1078 | 9.50 | |||
25 | A | 1029 | 1018 | 13.00 | |||
26 | A | 1000 | 990 | 0.87 | |||
27 | A | 937 | 927 | 18.07 | |||
28 | A | 890 | 881 | 93.35 | |||
29 | A | 864 | 855 | 91.25 | |||
30 | A | 819 | 810 | 94.72 | |||
31 | A | 777 | 769 | 71.60 | |||
32 | A | 482 | 477 | 4.88 | |||
33 | A | 459 | 454 | 23.06 | |||
34 | A | 371 | 367 | 54.37 | |||
35 | A | 356 | 352 | 0.94 | |||
36 | A | 249 | 247 | 3.38 | |||
37 | A | 234 | 232 | 34.30 | |||
38 | A | 214 | 212 | 30.62 | |||
39 | A | 118 | 116 | 7.76 |
A | B | C |
---|---|---|
0.26466 | 0.11574 | 0.08842 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.473 | 1.390 | -0.222 |
H2 | -0.309 | 1.915 | 0.181 |
H3 | 1.320 | 1.885 | 0.074 |
N4 | -2.062 | -0.136 | 0.018 |
H5 | -2.132 | 0.743 | -0.499 |
H6 | -2.202 | 0.079 | 1.010 |
C7 | -0.743 | -0.738 | -0.197 |
H8 | -0.750 | -1.750 | 0.245 |
H9 | -0.612 | -0.863 | -1.286 |
C10 | 1.777 | -0.672 | -0.039 |
H11 | 1.784 | -1.716 | 0.312 |
H12 | 1.898 | -0.670 | -1.134 |
H13 | 2.656 | -0.170 | 0.399 |
C14 | 0.478 | 0.032 | 0.347 |
H15 | 0.399 | 0.037 | 1.461 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0246 | 1.0243 | 2.9687 | 2.6987 | 3.2241 | 2.4513 | 3.4025 | 2.7178 | 2.4468 | 3.4135 | 2.6655 | 2.7539 | 1.4731 | 2.1618 | H2 | 1.0246 | 1.6322 | 2.7033 | 2.2718 | 2.7647 | 2.7151 | 3.6925 | 3.1566 | 3.3306 | 4.1931 | 3.6444 | 3.6310 | 2.0478 | 2.3814 | H3 | 1.0243 | 1.6322 | 3.9396 | 3.6806 | 4.0669 | 3.3477 | 4.1864 | 3.6238 | 2.5999 | 3.6383 | 2.8844 | 2.4724 | 2.0536 | 2.4874 | N4 | 2.9687 | 2.7033 | 3.9396 | 1.0230 | 1.0244 | 1.4652 | 2.0918 | 2.0812 | 3.8760 | 4.1675 | 4.1580 | 4.7327 | 2.5658 | 2.8582 | H5 | 2.6987 | 2.2718 | 3.6806 | 1.0230 | 1.6501 | 2.0529 | 2.9463 | 2.3476 | 4.1828 | 4.6947 | 4.3175 | 4.9562 | 2.8343 | 3.2791 | H6 | 3.2241 | 2.7647 | 4.0669 | 1.0244 | 1.6501 | 2.0626 | 2.4579 | 2.9476 | 4.1830 | 4.4270 | 4.6869 | 4.9026 | 2.7610 | 2.6411 | C7 | 2.4513 | 2.7151 | 3.3477 | 1.4652 | 2.0529 | 2.0626 | 1.1046 | 1.1037 | 2.5258 | 2.7570 | 2.8029 | 3.4971 | 1.5424 | 2.1580 | H8 | 3.4025 | 3.6925 | 4.1864 | 2.0918 | 2.9463 | 2.4579 | 1.1046 | 1.7746 | 2.7618 | 2.5349 | 3.1747 | 3.7576 | 2.1663 | 2.4482 | H9 | 2.7178 | 3.1566 | 3.6238 | 2.0812 | 2.3476 | 2.9476 | 1.1037 | 1.7746 | 2.7016 | 3.0033 | 2.5218 | 3.7412 | 2.1575 | 3.0627 | C10 | 2.4468 | 3.3306 | 2.5999 | 3.8760 | 4.1828 | 4.1830 | 2.5258 | 2.7618 | 2.7016 | 1.1012 | 1.1017 | 1.1027 | 1.5272 | 2.1561 | H11 | 3.4135 | 4.1931 | 3.6383 | 4.1675 | 4.6947 | 4.4270 | 2.7570 | 2.5349 | 3.0033 | 1.1012 | 1.7880 | 1.7771 | 2.1822 | 2.5116 | H12 | 2.6655 | 3.6444 | 2.8844 | 4.1580 | 4.3175 | 4.6869 | 2.8029 | 3.1747 | 2.5218 | 1.1017 | 1.7880 | 1.7813 | 2.1686 | 3.0786 | H13 | 2.7539 | 3.6310 | 2.4724 | 4.7327 | 4.9562 | 4.9026 | 3.4971 | 3.7576 | 3.7412 | 1.1027 | 1.7771 | 1.7813 | 2.1881 | 2.5023 | C14 | 1.4731 | 2.0478 | 2.0536 | 2.5658 | 2.8343 | 2.7610 | 1.5424 | 2.1663 | 2.1575 | 1.5272 | 2.1822 | 2.1686 | 2.1881 | 1.1169 | H15 | 2.1618 | 2.3814 | 2.4874 | 2.8582 | 3.2791 | 2.6411 | 2.1580 | 2.4482 | 3.0627 | 2.1561 | 2.5116 | 3.0786 | 2.5023 | 1.1169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 108.743 | N1 | C14 | C10 | 109.264 | |
N1 | C14 | H15 | 112.436 | H2 | N1 | H3 | 105.620 | |
H2 | N1 | C14 | 108.820 | H3 | N1 | C14 | 109.316 | |
N4 | C7 | H8 | 108.161 | N4 | C7 | H9 | 107.389 | |
N4 | C7 | C14 | 117.082 | H5 | N4 | H6 | 107.411 | |
H5 | N4 | C7 | 109.917 | H6 | N4 | C7 | 110.644 | |
C7 | C14 | C10 | 110.740 | C7 | C14 | H15 | 107.399 | |
H8 | C7 | H9 | 106.955 | H8 | C7 | C14 | 108.719 | |
H9 | C7 | C14 | 108.103 | C10 | C14 | H15 | 108.258 | |
H11 | C10 | H12 | 108.516 | H11 | C10 | H13 | 107.476 | |
H11 | C10 | C14 | 111.210 | H12 | C10 | H13 | 107.817 | |
H12 | C10 | C14 | 110.099 | H13 | C10 | C14 | 111.590 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.722 | |||
2 | H | 0.292 | |||
3 | H | 0.315 | |||
4 | N | -0.711 | |||
5 | H | 0.309 | |||
6 | H | 0.300 | |||
7 | C | -0.260 | |||
8 | H | 0.208 | |||
9 | H | 0.215 | |||
10 | C | -0.634 | |||
11 | H | 0.214 | |||
12 | H | 0.222 | |||
13 | H | 0.209 | |||
14 | C | -0.127 | |||
15 | H | 0.170 |
x | y | z | Total | |
---|---|---|---|---|
0.936 | 1.205 | 1.740 | 2.314 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.734 | -0.219 | -0.073 |
y | -0.219 | 8.019 | 0.012 |
z | -0.073 | 0.012 | 7.025 |
<r2> | 144.993 |
---|---|
(<r2>)1/2 | 12.041 |