Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -212.494344 |
Energy at 298.15K | -212.506777 |
Nuclear repulsion energy | 191.258284 |
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 | 3331 | 3313 | 7.74 | |||
2 | A | 3240 | 3222 | 14.05 | |||
3 | A | 3051 | 3034 | 40.24 | |||
4 | A | 3035 | 3018 | 45.99 | |||
5 | A | 3028 | 3011 | 46.10 | |||
6 | A | 3024 | 3008 | 22.44 | |||
7 | A | 3007 | 2991 | 1.74 | |||
8 | A | 2970 | 2953 | 29.24 | |||
9 | A | 2966 | 2950 | 19.37 | |||
10 | A | 2965 | 2948 | 26.13 | |||
11 | A | 2820 | 2804 | 87.34 | |||
12 | A | 1669 | 1660 | 20.37 | |||
13 | A | 1541 | 1532 | 8.39 | |||
14 | A | 1534 | 1525 | 3.17 | |||
15 | A | 1528 | 1520 | 3.37 | |||
16 | A | 1520 | 1512 | 4.38 | |||
17 | A | 1497 | 1489 | 1.65 | |||
18 | A | 1416 | 1408 | 1.33 | |||
19 | A | 1412 | 1405 | 11.97 | |||
20 | A | 1379 | 1372 | 4.30 | |||
21 | A | 1370 | 1363 | 17.73 | |||
22 | A | 1335 | 1328 | 4.28 | |||
23 | A | 1298 | 1291 | 4.73 | |||
24 | A | 1253 | 1246 | 0.14 | |||
25 | A | 1177 | 1171 | 1.72 | |||
26 | A | 1126 | 1119 | 0.41 | |||
27 | A | 1034 | 1029 | 6.58 | |||
28 | A | 1002 | 996 | 7.61 | |||
29 | A | 991 | 986 | 2.00 | |||
30 | A | 983 | 978 | 0.70 | |||
31 | A | 903 | 898 | 6.49 | |||
32 | A | 810 | 805 | 11.42 | |||
33 | A | 764 | 760 | 36.02 | |||
34 | A | 703 | 699 | 99.52 | |||
35 | A | 461 | 458 | 7.79 | |||
36 | A | 437 | 435 | 7.28 | |||
37 | A | 363 | 361 | 0.42 | |||
38 | A | 272 | 270 | 31.93 | |||
39 | A | 252 | 250 | 0.39 | |||
40 | A | 228 | 227 | 4.00 | |||
41 | A | 208 | 207 | 27.49 | |||
42 | A | 79 | 78 | 6.60 |
A | B | C |
---|---|---|
0.25393 | 0.11086 | 0.08532 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.579 | 1.397 | -0.235 |
H2 | -0.219 | 1.977 | 0.083 |
H3 | 1.451 | 1.860 | 0.087 |
C4 | 1.798 | -0.733 | -0.010 |
H5 | 1.926 | -0.720 | -1.104 |
H6 | 2.672 | -0.241 | 0.453 |
H7 | 1.760 | -1.776 | 0.345 |
C8 | 0.489 | 0.016 | 0.352 |
H9 | 0.371 | 0.004 | 1.462 |
C10 | -0.742 | -0.708 | -0.266 |
H11 | -0.608 | -0.707 | -1.361 |
H12 | -0.743 | -1.755 | 0.087 |
C13 | -2.100 | -0.041 | 0.097 |
H14 | -2.942 | -0.624 | -0.312 |
H15 | -2.161 | 0.976 | -0.325 |
H16 | -2.226 | 0.021 | 1.193 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0368 | 1.0383 | 2.4644 | 2.6550 | 2.7452 | 3.4350 | 1.5033 | 2.2058 | 2.4853 | 2.6656 | 3.4333 | 3.0591 | 4.0610 | 2.7735 | 3.4357 | H2 | 1.0368 | 1.6736 | 3.3796 | 3.6447 | 3.6625 | 4.2511 | 2.1022 | 2.4785 | 2.7579 | 3.0733 | 3.7690 | 2.7594 | 3.7870 | 2.2228 | 3.0149 | H3 | 1.0383 | 1.6736 | 2.6185 | 2.8811 | 2.4580 | 3.6589 | 2.0968 | 2.5506 | 3.3954 | 3.5957 | 4.2290 | 4.0282 | 5.0627 | 3.7409 | 4.2577 | C4 | 2.4644 | 3.3796 | 2.6185 | 1.1017 | 1.1046 | 1.1024 | 1.5508 | 2.1786 | 2.5529 | 2.7599 | 2.7403 | 3.9605 | 4.7510 | 4.3232 | 4.2669 | H5 | 2.6550 | 3.6447 | 2.8811 | 1.1017 | 1.7911 | 1.8008 | 2.1741 | 3.0867 | 2.7966 | 2.5476 | 3.1006 | 4.2563 | 4.9333 | 4.4926 | 4.8025 | H6 | 2.7452 | 3.6625 | 2.4580 | 1.1046 | 1.7911 | 1.7891 | 2.2002 | 2.5249 | 3.5200 | 3.7773 | 3.7534 | 4.7897 | 5.6790 | 5.0438 | 4.9606 | H7 | 3.4350 | 4.2511 | 3.6589 | 1.1024 | 1.8008 | 1.7891 | 2.1970 | 2.5192 | 2.7881 | 3.1083 | 2.5160 | 4.2393 | 4.8854 | 4.8365 | 4.4534 | C8 | 1.5033 | 2.1022 | 2.0968 | 1.5508 | 2.1741 | 2.2002 | 2.1970 | 1.1163 | 1.5564 | 2.1596 | 2.1740 | 2.6026 | 3.5533 | 2.8985 | 2.8424 | H9 | 2.2058 | 2.4785 | 2.5506 | 2.1786 | 3.0867 | 2.5249 | 2.5192 | 1.1163 | 2.1753 | 3.0717 | 2.4952 | 2.8232 | 3.8102 | 3.2475 | 2.6107 | C10 | 2.4853 | 2.7579 | 3.3954 | 2.5529 | 2.7966 | 3.5200 | 2.7881 | 1.5564 | 2.1753 | 1.1031 | 1.1051 | 1.5561 | 2.2023 | 2.2024 | 2.2049 | H11 | 2.6656 | 3.0733 | 3.5957 | 2.7599 | 2.5476 | 3.7773 | 3.1083 | 2.1596 | 3.0717 | 1.1031 | 1.7923 | 2.1901 | 2.5602 | 2.5131 | 3.1096 | H12 | 3.4333 | 3.7690 | 4.2290 | 2.7403 | 3.1006 | 3.7534 | 2.5160 | 2.1740 | 2.4952 | 1.1051 | 1.7923 | 2.1864 | 2.5049 | 3.1044 | 2.5643 | C13 | 3.0591 | 2.7594 | 4.0282 | 3.9605 | 4.2563 | 4.7897 | 4.2393 | 2.6026 | 2.8232 | 1.5561 | 2.1901 | 2.1864 | 1.1029 | 1.1028 | 1.1045 | H14 | 4.0610 | 3.7870 | 5.0627 | 4.7510 | 4.9333 | 5.6790 | 4.8854 | 3.5533 | 3.8102 | 2.2023 | 2.5602 | 2.5049 | 1.1029 | 1.7808 | 1.7869 | H15 | 2.7735 | 2.2228 | 3.7409 | 4.3232 | 4.4926 | 5.0438 | 4.8365 | 2.8985 | 3.2475 | 2.2024 | 2.5131 | 3.1044 | 1.1028 | 1.7808 | 1.7947 | H16 | 3.4357 | 3.0149 | 4.2577 | 4.2669 | 4.8025 | 4.9606 | 4.4534 | 2.8424 | 2.6107 | 2.2049 | 3.1096 | 2.5643 | 1.1045 | 1.7869 | 1.7947 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C8 | C4 | 107.581 | N1 | C8 | H9 | 113.896 | |
N1 | C8 | C10 | 108.622 | H2 | N1 | H3 | 107.510 | |
H2 | N1 | C8 | 110.359 | H3 | N1 | C8 | 109.821 | |
C4 | C8 | H9 | 108.443 | C4 | C8 | C10 | 110.486 | |
H5 | C4 | H6 | 108.551 | H5 | C4 | H7 | 109.580 | |
H5 | C4 | C8 | 108.919 | H6 | C4 | H7 | 108.315 | |
H6 | C4 | C8 | 110.780 | H7 | C4 | C8 | 110.662 | |
C8 | C10 | H11 | 107.357 | C8 | C10 | H12 | 108.338 | |
C8 | C10 | C13 | 113.475 | H9 | C8 | C10 | 107.817 | |
C10 | C13 | H14 | 110.679 | C10 | C13 | H15 | 110.696 | |
C10 | C13 | H16 | 110.791 | H11 | C10 | H12 | 108.517 | |
H11 | C10 | C13 | 109.717 | H12 | C10 | C13 | 109.311 | |
H14 | C13 | H15 | 107.678 | H14 | C13 | H16 | 108.096 | |
H15 | C13 | H16 | 108.799 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.601 | |||
2 | H | 0.246 | |||
3 | H | 0.241 | |||
4 | C | -0.498 | |||
5 | H | 0.189 | |||
6 | H | 0.162 | |||
7 | H | 0.169 | |||
8 | C | -0.071 | |||
9 | H | 0.139 | |||
10 | C | -0.311 | |||
11 | H | 0.184 | |||
12 | H | 0.162 | |||
13 | C | -0.531 | |||
14 | H | 0.177 | |||
15 | H | 0.175 | |||
16 | H | 0.168 |
x | y | z | Total | |
---|---|---|---|---|
0.039 | 0.335 | 1.251 | 1.296 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 154.005 |
---|---|
(<r2>)1/2 | 12.410 |