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 | -42.214908 |
Energy at 298.15K | -42.226539 |
Nuclear repulsion energy | 129.739846 |
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 | 3827 | 3449 | 0.05 | |||
2 | A | 3378 | 3045 | 73.02 | |||
3 | A | 3338 | 3009 | 22.77 | |||
4 | A | 3277 | 2954 | 108.23 | |||
5 | A | 3260 | 2939 | 71.88 | |||
6 | A | 3248 | 2927 | 83.85 | |||
7 | A | 3214 | 2897 | 72.04 | |||
8 | A | 3143 | 2833 | 151.70 | |||
9 | A | 3124 | 2816 | 138.79 | |||
10 | A | 1862 | 1678 | 2.93 | |||
11 | A | 1657 | 1494 | 3.94 | |||
12 | A | 1649 | 1487 | 2.27 | |||
13 | A | 1633 | 1472 | 7.34 | |||
14 | A | 1622 | 1462 | 6.75 | |||
15 | A | 1563 | 1409 | 5.74 | |||
16 | A | 1542 | 1390 | 2.97 | |||
17 | A | 1503 | 1355 | 4.30 | |||
18 | A | 1487 | 1340 | 26.64 | |||
19 | A | 1401 | 1263 | 1.11 | |||
20 | A | 1357 | 1223 | 1.99 | |||
21 | A | 1325 | 1194 | 6.15 | |||
22 | A | 1313 | 1183 | 4.89 | |||
23 | A | 1252 | 1129 | 19.19 | |||
24 | A | 1201 | 1082 | 0.52 | |||
25 | A | 1156 | 1042 | 0.66 | |||
26 | A | 1139 | 1026 | 12.67 | |||
27 | A | 1120 | 1009 | 1.28 | |||
28 | A | 1081 | 974 | 28.34 | |||
29 | A | 1004 | 905 | 5.84 | |||
30 | A | 967 | 872 | 5.67 | |||
31 | A | 901 | 812 | 5.65 | |||
32 | A | 867 | 781 | 43.85 | |||
33 | A | 752 | 677 | 16.08 | |||
34 | A | 680 | 613 | 134.66 | |||
35 | A | 551 | 497 | 1.60 | |||
36 | A | 493 | 445 | 51.60 | |||
37 | A | 419 | 378 | 3.36 | |||
38 | A | 304 | 274 | 3.51 | |||
39 | A | 183 | 165 | 1.92 |
A | B | C |
---|---|---|
0.16243 | 0.15528 | 0.08617 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -1.295 | 2.196 | 0.175 |
C2 | -0.716 | 1.290 | 0.070 |
H3 | 1.125 | 2.308 | -0.028 |
C4 | 0.630 | 1.348 | -0.031 |
H5 | 2.399 | 0.215 | 0.448 |
H6 | 1.810 | -0.030 | -1.189 |
C7 | 1.496 | 0.100 | -0.153 |
H8 | 0.633 | -1.145 | 1.399 |
H9 | 1.229 | -2.051 | 0.006 |
C10 | 0.708 | -1.143 | 0.304 |
H11 | -2.294 | 0.057 | -0.693 |
H12 | -1.966 | -0.172 | 1.020 |
C13 | -1.492 | -0.018 | 0.040 |
H14 | -1.075 | -2.023 | -0.352 |
N15 | -0.614 | -1.133 | -0.341 |
H1 | C2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | C13 | H14 | N15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0799 | 2.4311 | 2.1127 | 4.2004 | 4.0562 | 3.5049 | 4.0473 | 4.9426 | 3.8958 | 2.5154 | 2.6020 | 2.2267 | 4.2570 | 3.4366 | C2 | 1.0799 | 2.1059 | 1.3502 | 3.3168 | 3.1156 | 2.5210 | 3.0853 | 3.8662 | 2.8291 | 2.1437 | 2.1457 | 1.5216 | 3.3591 | 2.4600 | H3 | 2.4311 | 2.1059 | 1.0804 | 2.4963 | 2.6989 | 2.2422 | 3.7690 | 4.3603 | 3.4921 | 4.1477 | 4.0995 | 3.5023 | 4.8686 | 3.8685 | C4 | 2.1127 | 1.3502 | 1.0804 | 2.1555 | 2.1524 | 1.5239 | 2.8749 | 3.4517 | 2.5150 | 3.2639 | 3.1865 | 2.5243 | 3.7910 | 2.7926 | H5 | 4.2004 | 3.3168 | 2.4963 | 2.1555 | 1.7574 | 1.0913 | 2.4231 | 2.5880 | 2.1730 | 4.8326 | 4.4196 | 3.9193 | 4.2090 | 3.3937 | H6 | 4.0562 | 3.1156 | 2.6989 | 2.1524 | 1.7574 | 1.0905 | 3.0543 | 2.4189 | 2.1640 | 4.1348 | 4.3772 | 3.5232 | 3.6048 | 2.7950 | C7 | 3.5049 | 2.5210 | 2.2422 | 1.5239 | 1.0913 | 1.0905 | 2.1691 | 2.1735 | 1.5410 | 3.8283 | 3.6654 | 2.9961 | 3.3399 | 2.4509 | H8 | 4.0473 | 3.0853 | 3.7690 | 2.8749 | 2.4231 | 3.0543 | 2.1691 | 1.7650 | 1.0976 | 3.7940 | 2.8020 | 2.7634 | 2.5993 | 2.1410 | H9 | 4.9426 | 3.8662 | 4.3603 | 3.4517 | 2.5880 | 2.4189 | 2.1735 | 1.7650 | 1.0880 | 4.1644 | 3.8428 | 3.3964 | 2.3315 | 2.0876 | C10 | 3.8958 | 2.8291 | 3.4921 | 2.5150 | 2.1730 | 2.1640 | 1.5410 | 1.0976 | 1.0880 | 3.3839 | 2.9343 | 2.4855 | 2.0942 | 1.4714 | H11 | 2.5154 | 2.1437 | 4.1477 | 3.2639 | 4.8326 | 4.1348 | 3.8283 | 3.7940 | 4.1644 | 3.3839 | 1.7589 | 1.0892 | 2.4346 | 2.0888 | H12 | 2.6020 | 2.1457 | 4.0995 | 3.1865 | 4.4196 | 4.3772 | 3.6654 | 2.8020 | 3.8428 | 2.9343 | 1.7589 | 1.0996 | 2.4704 | 2.1457 | C13 | 2.2267 | 1.5216 | 3.5023 | 2.5243 | 3.9193 | 3.5232 | 2.9961 | 2.7634 | 3.3964 | 2.4855 | 1.0892 | 1.0996 | 2.0848 | 1.4693 | H14 | 4.2570 | 3.3591 | 4.8686 | 3.7910 | 4.2090 | 3.6048 | 3.3399 | 2.5993 | 2.3315 | 2.0942 | 2.4346 | 2.4704 | 2.0848 | 1.0021 | N15 | 3.4366 | 2.4600 | 3.8685 | 2.7926 | 3.3937 | 2.7950 | 2.4509 | 2.1410 | 2.0876 | 1.4714 | 2.0888 | 2.1457 | 1.4693 | 1.0021 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | C4 | 120.366 | H1 | C2 | C13 | 116.697 | |
C2 | C4 | H3 | 119.674 | C2 | C4 | C7 | 122.485 | |
C2 | C13 | H11 | 109.271 | C2 | C13 | H12 | 108.823 | |
C2 | C13 | N15 | 110.657 | H3 | C4 | C7 | 117.841 | |
C4 | C2 | C13 | 122.936 | C4 | C7 | H5 | 109.914 | |
C4 | C7 | H6 | 109.723 | C4 | C7 | C10 | 110.286 | |
H5 | C7 | H6 | 107.309 | H5 | C7 | C10 | 110.109 | |
H6 | C7 | C10 | 109.448 | C7 | C10 | H8 | 109.439 | |
C7 | C10 | H9 | 110.344 | C7 | C10 | N15 | 108.874 | |
H8 | C10 | H9 | 107.718 | H8 | C10 | N15 | 112.080 | |
H9 | C10 | N15 | 108.376 | C10 | N15 | C13 | 115.383 | |
C10 | N15 | H14 | 114.360 | H11 | C13 | H12 | 106.951 | |
H11 | C13 | N15 | 108.541 | H12 | C13 | N15 | 112.491 | |
C13 | N15 | H14 | 113.694 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.227 | |||
2 | C | -0.264 | |||
3 | H | 0.226 | |||
4 | C | -0.318 | |||
5 | H | 0.082 | |||
6 | H | 0.101 | |||
7 | C | 0.006 | |||
8 | H | 0.086 | |||
9 | H | 0.132 | |||
10 | C | -0.162 | |||
11 | H | 0.135 | |||
12 | H | 0.080 | |||
13 | C | -0.137 | |||
14 | H | 0.277 | |||
15 | N | -0.472 |
x | y | z | Total | |
---|---|---|---|---|
-0.208 | -0.557 | 1.043 | 1.201 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.172 | 0.018 | -0.208 |
y | 0.018 | 7.823 | 0.048 |
z | -0.208 | 0.048 | 5.729 |
<r2> | 124.340 |
---|---|
(<r2>)1/2 | 11.151 |