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 | -250.612372 |
Energy at 298.15K | -250.621804 |
Nuclear repulsion energy | 220.956179 |
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 | 3153 | 3022 | 19.27 | |||
2 | A | 3145 | 3014 | 22.15 | |||
3 | A | 3134 | 3005 | 40.73 | |||
4 | A | 3125 | 2996 | 41.35 | |||
5 | A | 3099 | 2971 | 3.95 | |||
6 | A | 3067 | 2940 | 13.36 | |||
7 | A | 3063 | 2936 | 28.06 | |||
8 | A | 3052 | 2926 | 18.83 | |||
9 | A | 3045 | 2919 | 3.21 | |||
10 | A | 2372 | 2274 | 11.28 | |||
11 | A | 1523 | 1460 | 2.91 | |||
12 | A | 1515 | 1453 | 12.76 | |||
13 | A | 1512 | 1450 | 9.23 | |||
14 | A | 1507 | 1444 | 12.32 | |||
15 | A | 1495 | 1434 | 0.44 | |||
16 | A | 1421 | 1362 | 4.71 | |||
17 | A | 1416 | 1358 | 6.97 | |||
18 | A | 1385 | 1327 | 0.48 | |||
19 | A | 1352 | 1296 | 0.99 | |||
20 | A | 1325 | 1270 | 1.62 | |||
21 | A | 1286 | 1233 | 0.63 | |||
22 | A | 1187 | 1138 | 2.22 | |||
23 | A | 1149 | 1101 | 0.24 | |||
24 | A | 1120 | 1074 | 5.80 | |||
25 | A | 1061 | 1017 | 1.42 | |||
26 | A | 1004 | 963 | 1.69 | |||
27 | A | 975 | 935 | 5.33 | |||
28 | A | 908 | 870 | 0.39 | |||
29 | A | 814 | 781 | 0.55 | |||
30 | A | 768 | 736 | 3.58 | |||
31 | A | 574 | 550 | 0.05 | |||
32 | A | 543 | 520 | 1.13 | |||
33 | A | 394 | 378 | 0.28 | |||
34 | A | 320 | 306 | 0.76 | |||
35 | A | 281 | 269 | 0.10 | |||
36 | A | 215 | 206 | 0.27 | |||
37 | A | 204 | 195 | 2.05 | |||
38 | A | 163 | 156 | 5.39 | |||
39 | A | 88 | 84 | 1.49 |
A | B | C |
---|---|---|
0.21953 | 0.07425 | 0.05941 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.521 | -0.286 | 0.114 |
N2 | -2.586 | -0.669 | -0.098 |
C3 | -0.014 | 1.631 | -0.149 |
H4 | -0.099 | 1.666 | -1.237 |
H5 | -0.781 | 2.282 | 0.270 |
H6 | 0.958 | 2.034 | 0.133 |
C7 | 2.295 | -0.416 | 0.064 |
H8 | 2.459 | -0.328 | 1.142 |
H9 | 2.974 | -1.184 | -0.307 |
H10 | 2.592 | 0.528 | -0.396 |
C11 | 0.853 | -0.780 | -0.250 |
H12 | 0.699 | -0.814 | -1.333 |
H13 | 0.636 | -1.784 | 0.122 |
C14 | -0.165 | 0.197 | 0.362 |
H15 | -0.028 | 0.198 | 1.449 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1519 | 2.4525 | 2.7667 | 2.6763 | 3.3950 | 3.8184 | 4.1104 | 4.6031 | 4.2233 | 2.4521 | 2.7020 | 2.6259 | 1.4607 | 2.0603 | N2 | 1.1519 | 3.4511 | 3.5965 | 3.4783 | 4.4633 | 4.8905 | 5.2063 | 5.5880 | 5.3229 | 3.4446 | 3.5128 | 3.4167 | 2.6125 | 3.1128 | C3 | 2.4525 | 3.4511 | 1.0912 | 1.0896 | 1.0896 | 3.0935 | 3.4089 | 4.1088 | 2.8410 | 2.5643 | 2.8088 | 3.4869 | 1.5299 | 2.1474 | H4 | 2.7667 | 3.5965 | 1.0912 | 1.7651 | 1.7687 | 3.4288 | 4.0214 | 4.2929 | 3.0401 | 2.8034 | 2.6068 | 3.7792 | 2.1715 | 3.0618 | H5 | 2.6763 | 3.4783 | 1.0896 | 1.7651 | 1.7627 | 4.0966 | 4.2505 | 5.1428 | 3.8600 | 3.5091 | 3.7873 | 4.3077 | 2.1756 | 2.5101 | H6 | 3.3950 | 4.4633 | 1.0896 | 1.7687 | 1.7627 | 2.7912 | 2.9740 | 3.8224 | 2.2839 | 2.8411 | 3.2130 | 3.8307 | 2.1647 | 2.4651 | C7 | 3.8184 | 4.8905 | 3.0935 | 3.4288 | 4.0966 | 2.7912 | 1.0930 | 1.0907 | 1.0910 | 1.5200 | 2.1580 | 2.1508 | 2.5524 | 2.7731 | H8 | 4.1104 | 5.2063 | 3.4089 | 4.0214 | 4.2505 | 2.9740 | 1.0930 | 1.7602 | 1.7645 | 2.1726 | 3.0748 | 2.5462 | 2.7869 | 2.5602 | H9 | 4.6031 | 5.5880 | 4.1088 | 4.2929 | 5.1428 | 3.8224 | 1.0907 | 1.7602 | 1.7561 | 2.1598 | 2.5225 | 2.4514 | 3.4940 | 3.7425 | H10 | 4.2233 | 5.3229 | 2.8410 | 3.0401 | 3.8600 | 2.2839 | 1.0910 | 1.7645 | 1.7561 | 2.1801 | 2.5018 | 3.0715 | 2.8779 | 3.2215 | C11 | 2.4521 | 3.4446 | 2.5643 | 2.8034 | 3.5091 | 2.8411 | 1.5200 | 2.1726 | 2.1598 | 2.1801 | 1.0936 | 1.0924 | 1.5379 | 2.1495 | H12 | 2.7020 | 3.5128 | 2.8088 | 2.6068 | 3.7873 | 3.2130 | 2.1580 | 3.0748 | 2.5225 | 2.5018 | 1.0936 | 1.7488 | 2.1540 | 3.0481 | H13 | 2.6259 | 3.4167 | 3.4869 | 3.7792 | 4.3077 | 3.8307 | 2.1508 | 2.5462 | 2.4514 | 3.0715 | 1.0924 | 1.7488 | 2.1500 | 2.4756 | C14 | 1.4607 | 2.6125 | 1.5299 | 2.1715 | 2.1756 | 2.1647 | 2.5524 | 2.7869 | 3.4940 | 2.8779 | 1.5379 | 2.1540 | 2.1500 | 1.0962 | H15 | 2.0603 | 3.1128 | 2.1474 | 3.0618 | 2.5101 | 2.4651 | 2.7731 | 2.5602 | 3.7425 | 3.2215 | 2.1495 | 3.0481 | 2.4756 | 1.0962 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 110.166 | C1 | C14 | C11 | 109.695 | |
C1 | C14 | H15 | 106.505 | N2 | C1 | C14 | 179.134 | |
C3 | C14 | C11 | 113.416 | C3 | C14 | H15 | 108.590 | |
H4 | C3 | H5 | 108.072 | H4 | C3 | H6 | 108.399 | |
H4 | C3 | C14 | 110.772 | H5 | C3 | H6 | 107.974 | |
H5 | C3 | C14 | 111.193 | H6 | C3 | C14 | 110.326 | |
C7 | C11 | H12 | 110.250 | C7 | C11 | H13 | 109.754 | |
C7 | C11 | C14 | 113.163 | H8 | C7 | H9 | 107.419 | |
H8 | C7 | H10 | 107.791 | H8 | C7 | C11 | 111.449 | |
H9 | C7 | H10 | 107.209 | H9 | C7 | C11 | 110.565 | |
H10 | C7 | C11 | 112.184 | C11 | C14 | H15 | 108.211 | |
H12 | C11 | H13 | 106.261 | H12 | C11 | C14 | 108.700 | |
H13 | C11 | C14 | 108.462 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.160 | |||
2 | N | -0.258 | |||
3 | C | -0.641 | |||
4 | H | 0.236 | |||
5 | H | 0.245 | |||
6 | H | 0.239 | |||
7 | C | -0.662 | |||
8 | H | 0.222 | |||
9 | H | 0.234 | |||
10 | H | 0.229 | |||
11 | C | -0.423 | |||
12 | H | 0.235 | |||
13 | H | 0.242 | |||
14 | C | -0.318 | |||
15 | H | 0.260 |
x | y | z | Total | |
---|---|---|---|---|
3.845 | 1.245 | 0.526 | 4.076 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.565 | 0.455 | 0.259 |
y | 0.455 | 8.167 | 0.121 |
z | 0.259 | 0.121 | 7.147 |
<r2> | 197.343 |
---|---|
(<r2>)1/2 | 14.048 |