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 | -228.398059 |
Energy at 298.15K | -228.410882 |
Nuclear repulsion energy | 196.043863 |
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 | 3824 | 3475 | 3.74 | |||
2 | A | 3814 | 3465 | 2.27 | |||
3 | A | 3741 | 3399 | 0.40 | |||
4 | A | 3736 | 3395 | 1.14 | |||
5 | A | 3224 | 2929 | 64.11 | |||
6 | A | 3208 | 2914 | 50.24 | |||
7 | A | 3205 | 2912 | 18.32 | |||
8 | A | 3166 | 2876 | 52.55 | |||
9 | A | 3152 | 2864 | 20.59 | |||
10 | A | 3058 | 2778 | 77.44 | |||
11 | A | 1794 | 1630 | 18.97 | |||
12 | A | 1786 | 1623 | 54.07 | |||
13 | A | 1619 | 1471 | 2.10 | |||
14 | A | 1612 | 1465 | 6.27 | |||
15 | A | 1606 | 1459 | 0.15 | |||
16 | A | 1552 | 1410 | 0.44 | |||
17 | A | 1535 | 1395 | 12.44 | |||
18 | A | 1514 | 1375 | 12.33 | |||
19 | A | 1489 | 1353 | 5.20 | |||
20 | A | 1460 | 1326 | 9.87 | |||
21 | A | 1358 | 1234 | 1.08 | |||
22 | A | 1300 | 1181 | 4.83 | |||
23 | A | 1258 | 1143 | 8.85 | |||
24 | A | 1179 | 1071 | 26.94 | |||
25 | A | 1125 | 1022 | 10.19 | |||
26 | A | 1087 | 988 | 2.84 | |||
27 | A | 1019 | 925 | 2.69 | |||
28 | A | 961 | 873 | 33.40 | |||
29 | A | 932 | 846 | 115.39 | |||
30 | A | 902 | 819 | 99.03 | |||
31 | A | 835 | 759 | 94.46 | |||
32 | A | 524 | 476 | 0.41 | |||
33 | A | 501 | 455 | 17.56 | |||
34 | A | 396 | 360 | 0.99 | |||
35 | A | 349 | 317 | 47.52 | |||
36 | A | 281 | 255 | 13.04 | |||
37 | A | 260 | 237 | 17.93 | |||
38 | A | 235 | 214 | 22.79 | |||
39 | A | 134 | 122 | 3.42 |
A | B | C |
---|---|---|
0.26771 | 0.11718 | 0.08938 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.514 | 1.384 | -0.211 |
H2 | -0.238 | 1.945 | 0.129 |
H3 | 1.362 | 1.845 | 0.045 |
N4 | -2.048 | -0.123 | 0.040 |
H5 | -2.173 | 0.745 | -0.434 |
H6 | -2.207 | 0.018 | 1.015 |
C7 | -0.750 | -0.711 | -0.230 |
H8 | -0.749 | -1.719 | 0.170 |
H9 | -0.639 | -0.792 | -1.305 |
C10 | 1.750 | -0.699 | -0.021 |
H11 | 1.738 | -1.711 | 0.367 |
H12 | 1.882 | -0.743 | -1.096 |
H13 | 2.613 | -0.196 | 0.402 |
C14 | 0.463 | 0.033 | 0.331 |
H15 | 0.368 | 0.044 | 1.421 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 0.9976 | 0.9983 | 2.9826 | 2.7713 | 3.2816 | 2.4463 | 3.3719 | 2.6949 | 2.4300 | 3.3784 | 2.6793 | 2.6978 | 1.4566 | 2.1159 | H2 | 0.9976 | 1.6052 | 2.7493 | 2.3455 | 2.8936 | 2.7279 | 3.6997 | 3.1156 | 3.3118 | 4.1631 | 3.6356 | 3.5759 | 2.0464 | 2.3765 | H3 | 0.9983 | 1.6052 | 3.9366 | 3.7332 | 4.1244 | 3.3262 | 4.1440 | 3.5748 | 2.5744 | 3.5905 | 2.8755 | 2.4200 | 2.0427 | 2.4742 | N4 | 2.9826 | 2.7493 | 3.9366 | 0.9970 | 0.9982 | 1.4501 | 2.0618 | 2.0592 | 3.8422 | 4.1188 | 4.1369 | 4.6758 | 2.5322 | 2.7874 | H5 | 2.7713 | 2.3455 | 3.7332 | 0.9970 | 1.6215 | 2.0463 | 2.9097 | 2.3400 | 4.2017 | 4.6881 | 4.3700 | 4.9496 | 2.8360 | 3.2231 | H6 | 3.2816 | 2.8936 | 4.1244 | 0.9982 | 1.6215 | 2.0503 | 2.4202 | 2.9149 | 4.1528 | 4.3559 | 4.6636 | 4.8636 | 2.7555 | 2.6061 | C7 | 2.4463 | 2.7279 | 3.3262 | 1.4501 | 2.0463 | 2.0503 | 1.0849 | 1.0839 | 2.5090 | 2.7475 | 2.7704 | 3.4606 | 1.5292 | 2.1317 | H8 | 3.3719 | 3.6997 | 4.1440 | 2.0618 | 2.9097 | 2.4202 | 1.0849 | 1.7456 | 2.7064 | 2.4953 | 3.0781 | 3.6990 | 2.1366 | 2.4338 | H9 | 2.6949 | 3.1156 | 3.5748 | 2.0592 | 2.3400 | 2.9149 | 1.0839 | 1.7456 | 2.7147 | 3.0486 | 2.5301 | 3.7216 | 2.1386 | 3.0240 | C10 | 2.4300 | 3.3118 | 2.5744 | 3.8422 | 4.2017 | 4.1528 | 2.5090 | 2.7064 | 2.7147 | 1.0838 | 1.0840 | 1.0850 | 1.5227 | 2.1315 | H11 | 3.3784 | 4.1631 | 3.5905 | 4.1188 | 4.6881 | 4.3559 | 2.7475 | 2.4953 | 3.0486 | 1.0838 | 1.7600 | 1.7507 | 2.1613 | 2.4643 | H12 | 2.6793 | 3.6356 | 2.8755 | 4.1369 | 4.3700 | 4.6636 | 2.7704 | 3.0781 | 2.5301 | 1.0840 | 1.7600 | 1.7546 | 2.1570 | 3.0407 | H13 | 2.6978 | 3.5759 | 2.4200 | 4.6758 | 4.9496 | 4.8636 | 3.4606 | 3.6990 | 3.7216 | 1.0850 | 1.7507 | 1.7546 | 2.1640 | 2.4778 | C14 | 1.4566 | 2.0464 | 2.0427 | 2.5322 | 2.8360 | 2.7555 | 1.5292 | 2.1366 | 2.1386 | 1.5227 | 2.1613 | 2.1570 | 2.1640 | 1.0935 | H15 | 2.1159 | 2.3765 | 2.4742 | 2.7874 | 3.2231 | 2.6061 | 2.1317 | 2.4338 | 3.0240 | 2.1315 | 2.4643 | 3.0407 | 2.4778 | 1.0935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 110.010 | N1 | C14 | C10 | 109.285 | |
N1 | C14 | H15 | 111.346 | H2 | N1 | H3 | 107.078 | |
H2 | N1 | C14 | 111.617 | H3 | N1 | C14 | 111.264 | |
N4 | C7 | H8 | 107.982 | N4 | C7 | H9 | 107.834 | |
N4 | C7 | C14 | 116.387 | H5 | N4 | H6 | 108.726 | |
H5 | N4 | C7 | 112.168 | H6 | N4 | C7 | 112.426 | |
C7 | C14 | C10 | 110.600 | C7 | C14 | H15 | 107.576 | |
H8 | C7 | H9 | 107.189 | H8 | C7 | C14 | 108.439 | |
H9 | C7 | C14 | 108.655 | C10 | C14 | H15 | 107.998 | |
H11 | C10 | H12 | 108.558 | H11 | C10 | H13 | 107.655 | |
H11 | C10 | C14 | 110.911 | H12 | C10 | H13 | 107.988 | |
H12 | C10 | C14 | 110.558 | H13 | C10 | C14 | 111.057 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.955 | |||
2 | H | 0.177 | |||
3 | H | 0.175 | |||
4 | N | -0.987 | |||
5 | H | 0.192 | |||
6 | H | 0.185 | |||
7 | C | 0.285 | |||
8 | H | 0.119 | |||
9 | H | 0.131 | |||
10 | C | -0.283 | |||
11 | H | 0.129 | |||
12 | H | 0.144 | |||
13 | H | 0.115 | |||
14 | C | 0.485 | |||
15 | H | 0.088 |
x | y | z | Total | |
---|---|---|---|---|
1.004 | 0.925 | 1.685 | 2.169 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.618 | -0.136 | -0.051 |
y | -0.136 | 7.872 | -0.016 |
z | -0.051 | -0.016 | 7.160 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |