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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -212.649502 |
Energy at 298.15K | -212.660559 |
HF Energy | -212.649502 |
Nuclear repulsion energy | 186.918312 |
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' | 3484 | 3354 | 0.95 | |||
2 | A' | 3122 | 3005 | 57.68 | |||
3 | A' | 3093 | 2977 | 16.14 | |||
4 | A' | 3068 | 2953 | 37.93 | |||
5 | A' | 3053 | 2939 | 20.85 | |||
6 | A' | 2969 | 2858 | 88.87 | |||
7 | A' | 1652 | 1590 | 21.55 | |||
8 | A' | 1504 | 1447 | 3.86 | |||
9 | A' | 1480 | 1424 | 2.10 | |||
10 | A' | 1381 | 1330 | 23.78 | |||
11 | A' | 1290 | 1241 | 5.88 | |||
12 | A' | 1241 | 1195 | 0.61 | |||
13 | A' | 1159 | 1116 | 8.02 | |||
14 | A' | 1079 | 1038 | 8.21 | |||
15 | A' | 957 | 921 | 4.64 | |||
16 | A' | 883 | 850 | 2.24 | |||
17 | A' | 850 | 818 | 81.09 | |||
18 | A' | 808 | 778 | 50.17 | |||
19 | A' | 677 | 652 | 1.31 | |||
20 | A' | 406 | 390 | 5.13 | |||
21 | A' | 141 | 136 | 0.95 | |||
22 | A" | 3561 | 3428 | 0.30 | |||
23 | A" | 3099 | 2983 | 9.36 | |||
24 | A" | 3049 | 2935 | 78.08 | |||
25 | A" | 1472 | 1417 | 3.18 | |||
26 | A" | 1341 | 1291 | 0.08 | |||
27 | A" | 1279 | 1231 | 0.11 | |||
28 | A" | 1264 | 1217 | 0.55 | |||
29 | A" | 1223 | 1177 | 1.03 | |||
30 | A" | 1174 | 1130 | 0.37 | |||
31 | A" | 1033 | 994 | 0.08 | |||
32 | A" | 938 | 903 | 0.40 | |||
33 | A" | 914 | 880 | 1.76 | |||
34 | A" | 768 | 739 | 0.17 | |||
35 | A" | 395 | 380 | 7.97 | |||
36 | A" | 259 | 249 | 27.41 |
A | B | C |
---|---|---|
0.28181 | 0.15648 | 0.12934 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.400 | 0.940 | 0.000 |
H2 | -1.697 | 1.471 | 0.812 |
H3 | -1.697 | 1.471 | -0.812 |
C4 | 0.487 | -0.248 | -1.082 |
H5 | -0.176 | -0.364 | -1.940 |
H6 | 1.495 | -0.040 | -1.441 |
C7 | 0.487 | -0.248 | 1.082 |
H8 | -0.176 | -0.364 | 1.940 |
H9 | 1.495 | -0.040 | 1.441 |
C10 | 0.055 | 0.776 | 0.000 |
H11 | 0.595 | 1.731 | 0.000 |
C12 | 0.487 | -1.358 | 0.000 |
H13 | 1.314 | -2.068 | 0.000 |
H14 | -0.450 | -1.908 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0149 | 1.0149 | 2.4784 | 2.6383 | 3.3790 | 2.4784 | 2.6383 | 3.3790 | 1.4646 | 2.1459 | 2.9737 | 4.0513 | 3.0026 | H2 | 1.0149 | 1.6249 | 3.3633 | 3.6406 | 4.1891 | 2.7923 | 2.6364 | 3.5869 | 2.0526 | 2.4453 | 3.6651 | 4.7167 | 3.6923 | H3 | 1.0149 | 1.6249 | 2.7923 | 2.6364 | 3.5869 | 3.3633 | 3.6406 | 4.1891 | 2.0526 | 2.4453 | 3.6651 | 4.7167 | 3.6923 | C4 | 2.4784 | 3.3633 | 2.7923 | 1.0906 | 1.0900 | 2.1630 | 3.0952 | 2.7242 | 1.5509 | 2.2583 | 1.5497 | 2.2724 | 2.1917 | H5 | 2.6383 | 3.6406 | 2.6364 | 1.0906 | 1.7737 | 3.0952 | 3.8791 | 3.7848 | 2.2618 | 2.9576 | 2.2780 | 2.9806 | 2.4942 | H6 | 3.3790 | 4.1891 | 3.5869 | 1.0900 | 1.7737 | 2.7242 | 3.7848 | 2.8817 | 2.1943 | 2.4546 | 2.1974 | 2.4937 | 3.0575 | C7 | 2.4784 | 2.7923 | 3.3633 | 2.1630 | 3.0952 | 2.7242 | 1.0906 | 1.0900 | 1.5509 | 2.2583 | 1.5497 | 2.2724 | 2.1917 | H8 | 2.6383 | 2.6364 | 3.6406 | 3.0952 | 3.8791 | 3.7848 | 1.0906 | 1.7737 | 2.2618 | 2.9576 | 2.2780 | 2.9806 | 2.4942 | H9 | 3.3790 | 3.5869 | 4.1891 | 2.7242 | 3.7848 | 2.8817 | 1.0900 | 1.7737 | 2.1943 | 2.4546 | 2.1974 | 2.4937 | 3.0575 | C10 | 1.4646 | 2.0526 | 2.0526 | 1.5509 | 2.2618 | 2.1943 | 1.5509 | 2.2618 | 2.1943 | 1.0970 | 2.1775 | 3.1099 | 2.7316 | H11 | 2.1459 | 2.4453 | 2.4453 | 2.2583 | 2.9576 | 2.4546 | 2.2583 | 2.9576 | 2.4546 | 1.0970 | 3.0914 | 3.8664 | 3.7866 | C12 | 2.9737 | 3.6651 | 3.6651 | 1.5497 | 2.2780 | 2.1974 | 1.5497 | 2.2780 | 2.1974 | 2.1775 | 3.0914 | 1.0897 | 1.0867 | H13 | 4.0513 | 4.7167 | 4.7167 | 2.2724 | 2.9806 | 2.4937 | 2.2724 | 2.9806 | 2.4937 | 3.1099 | 3.8664 | 1.0897 | 1.7715 | H14 | 3.0026 | 3.6923 | 3.6923 | 2.1917 | 2.4942 | 3.0575 | 2.1917 | 2.4942 | 3.0575 | 2.7316 | 3.7866 | 1.0867 | 1.7715 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 110.517 | N1 | C10 | C7 | 110.517 | |
N1 | C10 | H11 | 113.025 | H2 | N1 | H3 | 106.363 | |
H2 | N1 | C10 | 110.443 | H3 | N1 | C10 | 110.443 | |
C4 | C10 | C7 | 88.430 | C4 | C10 | H11 | 115.996 | |
C4 | C12 | C7 | 88.514 | C4 | C12 | H13 | 117.794 | |
C4 | C12 | H14 | 111.256 | H5 | C4 | H6 | 108.854 | |
H5 | C4 | C10 | 116.725 | H5 | C4 | C12 | 118.219 | |
H6 | C4 | C10 | 111.177 | H6 | C4 | C12 | 111.508 | |
C7 | C10 | H11 | 115.996 | C7 | C12 | H13 | 117.794 | |
C7 | C12 | H14 | 111.256 | H8 | C7 | H9 | 108.854 | |
H8 | C7 | C10 | 116.725 | H8 | C7 | C12 | 118.219 | |
H9 | C7 | C10 | 111.177 | H9 | C7 | C12 | 111.508 | |
C10 | C4 | C12 | 89.221 | C10 | C7 | C12 | 89.221 | |
H13 | C12 | H14 | 108.969 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.376 | |||
2 | H | 0.122 | |||
3 | H | 0.122 | |||
4 | C | -0.164 | |||
5 | H | 0.071 | |||
6 | H | 0.058 | |||
7 | C | -0.164 | |||
8 | H | 0.071 | |||
9 | H | 0.058 | |||
10 | C | 0.094 | |||
11 | H | 0.076 | |||
12 | C | -0.102 | |||
13 | H | 0.069 | |||
14 | H | 0.065 |
x | y | z | Total | |
---|---|---|---|---|
0.336 | 1.132 | 0.000 | 1.181 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.119 | -0.592 | 0.000 |
y | -0.592 | 8.320 | 0.000 |
z | 0.000 | 0.000 | 8.282 |
<r2> | 114.941 |
---|---|
(<r2>)1/2 | 10.721 |