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 | -213.667406 |
Energy at 298.15K | -213.679969 |
HF Energy | -213.667406 |
Nuclear repulsion energy |
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' | 3350 | 3284 | 9.28 | |||
2 | A' | 3084 | 3024 | 62.22 | |||
3 | A' | 3058 | 2998 | 86.91 | |||
4 | A' | 3043 | 2984 | 14.70 | |||
5 | A' | 2989 | 2931 | 3.67 | |||
6 | A' | 2969 | 2911 | 35.91 | |||
7 | A' | 1668 | 1635 | 23.00 | |||
8 | A' | 1518 | 1488 | 5.48 | |||
9 | A' | 1498 | 1469 | 1.92 | |||
10 | A' | 1483 | 1454 | 0.15 | |||
11 | A' | 1420 | 1393 | 2.95 | |||
12 | A' | 1389 | 1362 | 6.12 | |||
13 | A' | 1264 | 1239 | 18.57 | |||
14 | A' | 1224 | 1200 | 33.87 | |||
15 | A' | 1052 | 1031 | 17.25 | |||
16 | A' | 951 | 932 | 31.65 | |||
17 | A' | 902 | 884 | 21.46 | |||
18 | A' | 886 | 869 | 78.38 | |||
19 | A' | 731 | 717 | 1.69 | |||
20 | A' | 443 | 434 | 7.96 | |||
21 | A' | 410 | 402 | 0.12 | |||
22 | A' | 331 | 325 | 1.11 | |||
23 | A' | 253 | 248 | 0.01 | |||
24 | A" | 3443 | 3375 | 5.28 | |||
25 | A" | 3078 | 3018 | 0.72 | |||
26 | A" | 3054 | 2994 | 38.04 | |||
27 | A" | 3045 | 2986 | 24.42 | |||
28 | A" | 2982 | 2924 | 56.75 | |||
29 | A" | 1508 | 1478 | 4.01 | |||
30 | A" | 1488 | 1459 | 0.01 | |||
31 | A" | 1478 | 1449 | 0.00 | |||
32 | A" | 1395 | 1368 | 7.89 | |||
33 | A" | 1345 | 1319 | 2.06 | |||
34 | A" | 1124 | 1102 | 2.76 | |||
35 | A" | 1003 | 983 | 1.40 | |||
36 | A" | 950 | 931 | 0.01 | |||
37 | A" | 919 | 901 | 0.18 | |||
38 | A" | 447 | 438 | 7.11 | |||
39 | A" | 340 | 334 | 9.87 | |||
40 | A" | 301 | 295 | 31.09 | |||
41 | A" | 275 | 270 | 0.56 | |||
42 | A" | 194 | 191 | 2.92 |
A | B | C |
---|---|---|
0.15188 | 0.15109 | 0.14799 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.013 | 0.012 | 0.000 |
N2 | -0.551 | 1.395 | 0.000 |
C3 | 1.533 | -0.022 | 0.000 |
C4 | -0.551 | -0.687 | 1.261 |
C5 | -0.551 | -0.687 | -1.261 |
H6 | -0.168 | 1.888 | -0.813 |
H7 | -0.168 | 1.888 | 0.813 |
H8 | 1.920 | -1.053 | 0.000 |
H9 | 1.932 | 0.488 | -0.891 |
H10 | 1.932 | 0.488 | 0.891 |
H11 | -0.182 | -0.189 | 2.172 |
H12 | -0.182 | -0.189 | -2.172 |
H13 | -1.649 | -0.655 | 1.275 |
H14 | -0.225 | -1.737 | 1.296 |
H15 | -1.649 | -0.655 | -1.275 |
H16 | -0.225 | -1.737 | -1.296 |
C1 | N2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4839 | 1.5459 | 1.5387 | 1.5387 | 2.0506 | 2.0506 | 2.2066 | 2.1916 | 2.1916 | 2.1875 | 2.1875 | 2.1785 | 2.1869 | 2.1785 | 2.1869 | N2 | 1.4839 | 2.5195 | 2.4338 | 2.4338 | 1.0254 | 1.0254 | 3.4779 | 2.7893 | 2.7893 | 2.7132 | 2.7132 | 2.6516 | 3.4047 | 2.6516 | 3.4047 | C3 | 1.5459 | 2.5195 | 2.5246 | 2.5246 | 2.6833 | 2.6833 | 1.1015 | 1.1016 | 1.1016 | 2.7720 | 2.7720 | 3.4854 | 2.7768 | 3.4854 | 2.7768 | C4 | 1.5387 | 2.4338 | 2.5246 | 2.5215 | 3.3284 | 2.6415 | 2.7979 | 3.4895 | 2.7717 | 1.1018 | 3.4879 | 1.0984 | 1.0996 | 2.7631 | 2.7832 | C5 | 1.5387 | 2.4338 | 2.5246 | 2.5215 | 2.6415 | 3.3284 | 2.7979 | 2.7717 | 3.4895 | 3.4879 | 1.1018 | 2.7631 | 2.7832 | 1.0984 | 1.0996 | H6 | 2.0506 | 1.0254 | 2.6833 | 3.3284 | 2.6415 | 1.6264 | 3.6971 | 2.5247 | 3.0451 | 3.6365 | 2.4819 | 3.6082 | 4.1941 | 2.9786 | 3.6570 | H7 | 2.0506 | 1.0254 | 2.6833 | 2.6415 | 3.3284 | 1.6264 | 3.6971 | 3.0451 | 2.5247 | 2.4819 | 3.6365 | 2.9786 | 3.6570 | 3.6082 | 4.1941 | H8 | 2.2066 | 3.4779 | 1.1015 | 2.7979 | 2.7979 | 3.6971 | 3.6971 | 1.7804 | 1.7804 | 3.1432 | 3.1432 | 3.8104 | 2.5977 | 3.8104 | 2.5977 | H9 | 2.1916 | 2.7893 | 1.1016 | 3.4895 | 2.7717 | 2.5247 | 3.0451 | 1.7804 | 1.7823 | 3.7826 | 2.5626 | 4.3381 | 3.7930 | 3.7783 | 3.1251 | H10 | 2.1916 | 2.7893 | 1.1016 | 2.7717 | 3.4895 | 3.0451 | 2.5247 | 1.7804 | 1.7823 | 2.5626 | 3.7826 | 3.7783 | 3.1251 | 4.3381 | 3.7930 | H11 | 2.1875 | 2.7132 | 2.7720 | 1.1018 | 3.4879 | 3.6365 | 2.4819 | 3.1432 | 3.7826 | 2.5626 | 4.3434 | 1.7814 | 1.7784 | 3.7745 | 3.7978 | H12 | 2.1875 | 2.7132 | 2.7720 | 3.4879 | 1.1018 | 2.4819 | 3.6365 | 3.1432 | 2.5626 | 3.7826 | 4.3434 | 3.7745 | 3.7978 | 1.7814 | 1.7784 | H13 | 2.1785 | 2.6516 | 3.4854 | 1.0984 | 2.7631 | 3.6082 | 2.9786 | 3.8104 | 4.3381 | 3.7783 | 1.7814 | 3.7745 | 1.7883 | 2.5495 | 3.1318 | H14 | 2.1869 | 3.4047 | 2.7768 | 1.0996 | 2.7832 | 4.1941 | 3.6570 | 2.5977 | 3.7930 | 3.1251 | 1.7784 | 3.7978 | 1.7883 | 3.1318 | 2.5927 | H15 | 2.1785 | 2.6516 | 3.4854 | 2.7631 | 1.0984 | 2.9786 | 3.6082 | 3.8104 | 3.7783 | 4.3381 | 3.7745 | 1.7814 | 2.5495 | 3.1318 | 1.7883 | H16 | 2.1869 | 3.4047 | 2.7768 | 2.7832 | 1.0996 | 3.6570 | 4.1941 | 2.5977 | 3.1251 | 3.7930 | 3.7978 | 1.7784 | 3.1318 | 2.5927 | 1.7883 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 108.227 | C1 | N2 | H7 | 108.227 | |
C1 | C3 | H8 | 111.822 | C1 | C3 | H9 | 110.622 | |
C1 | C3 | H10 | 110.622 | C1 | C4 | H11 | 110.797 | |
C1 | C4 | H13 | 110.286 | C1 | C4 | H14 | 110.879 | |
C1 | C5 | H12 | 110.797 | C1 | C5 | H15 | 110.286 | |
N2 | C1 | C3 | 112.508 | N2 | C1 | C4 | 107.247 | |
N2 | C1 | C5 | 107.247 | C3 | C1 | C4 | 109.863 | |
C3 | C1 | C5 | 109.863 | C4 | C1 | C5 | 110.043 | |
H6 | N2 | H7 | 104.954 | H8 | C3 | H9 | 107.823 | |
H8 | C3 | H10 | 107.823 | H9 | C3 | H10 | 107.984 | |
H11 | C4 | H13 | 108.120 | H11 | C4 | H14 | 107.771 | |
H12 | C5 | H15 | 108.120 | H13 | C4 | H14 | 108.898 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.167 | |||
2 | N | -0.692 | |||
3 | C | -0.450 | |||
4 | C | -0.441 | |||
5 | C | -0.441 | |||
6 | H | 0.285 | |||
7 | H | 0.285 | |||
8 | H | 0.142 | |||
9 | H | 0.136 | |||
10 | H | 0.136 | |||
11 | H | 0.135 | |||
12 | H | 0.135 | |||
13 | H | 0.160 | |||
14 | H | 0.142 | |||
15 | H | 0.160 | |||
16 | H | 0.142 |
x | y | z | Total | |
---|---|---|---|---|
1.280 | 0.091 | 0.000 | 1.283 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.423 | 0.044 | 0.000 |
y | 0.044 | 7.801 | 0.000 |
z | 0.000 | 0.000 | 7.868 |
<r2> | 130.771 |
---|---|
(<r2>)1/2 | 11.436 |