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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -225.568463 |
Energy at 298.15K | -225.574320 |
HF Energy | -224.829552 |
Nuclear repulsion energy | 162.728408 |
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' | 3724 | 3724 | ||||
2 | A' | 3361 | 3361 | ||||
3 | A' | 3343 | 3343 | ||||
4 | A' | 3335 | 3335 | ||||
5 | A' | 1560 | 1560 | ||||
6 | A' | 1525 | 1525 | ||||
7 | A' | 1487 | 1487 | ||||
8 | A' | 1394 | 1394 | ||||
9 | A' | 1297 | 1297 | ||||
10 | A' | 1192 | 1192 | ||||
11 | A' | 1169 | 1169 | ||||
12 | A' | 1122 | 1122 | ||||
13 | A' | 1097 | 1097 | ||||
14 | A' | 938 | 938 | ||||
15 | A' | 899 | 899 | ||||
16 | A" | 808 | 808 | ||||
17 | A" | 761 | 761 | ||||
18 | A" | 686 | 686 | ||||
19 | A" | 666 | 666 | ||||
20 | A" | 615 | 615 | ||||
21 | A" | 476 | 476 |
A | B | C |
---|---|---|
0.32443 | 0.31064 | 0.15869 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.106 | 0.000 |
C2 | -1.094 | 0.285 | 0.000 |
C3 | 1.121 | 0.307 | 0.000 |
N4 | -0.741 | -0.994 | 0.000 |
C5 | 0.637 | -0.986 | 0.000 |
H6 | -0.012 | 2.114 | 0.000 |
H7 | -2.103 | 0.663 | 0.000 |
H8 | 2.118 | 0.712 | 0.000 |
H9 | 1.203 | -1.902 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3677 | 1.3768 | 2.2272 | 2.1867 | 1.0083 | 2.1489 | 2.1540 | 3.2398 | C2 | 1.3677 | 2.2152 | 1.3273 | 2.1477 | 2.1249 | 1.0771 | 3.2400 | 3.1718 | C3 | 1.3768 | 2.2152 | 2.2716 | 1.3802 | 2.1334 | 3.2434 | 1.0760 | 2.2105 | N4 | 2.2272 | 1.3273 | 2.2716 | 1.3782 | 3.1927 | 2.1449 | 3.3294 | 2.1454 | C5 | 2.1867 | 2.1477 | 1.3802 | 1.3782 | 3.1673 | 3.1977 | 2.2529 | 1.0769 | H6 | 1.0083 | 2.1249 | 2.1334 | 3.1927 | 3.1673 | 2.5447 | 2.5501 | 4.1962 | H7 | 2.1489 | 1.0771 | 3.2434 | 2.1449 | 3.1977 | 2.5447 | 4.2207 | 4.1841 | H8 | 2.1540 | 3.2400 | 1.0760 | 3.3294 | 2.2529 | 2.5501 | 4.2207 | 2.7699 | H9 | 3.2398 | 3.1718 | 2.2105 | 2.1454 | 1.0769 | 4.1962 | 4.1841 | 2.7699 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 111.455 | N1 | C2 | H7 | 122.590 | |
N1 | C3 | C5 | 104.962 | N1 | C3 | H8 | 122.376 | |
C2 | N1 | C3 | 107.635 | C2 | N1 | H6 | 126.172 | |
C2 | N4 | C5 | 105.071 | C3 | N1 | H6 | 126.194 | |
C3 | C5 | N4 | 110.877 | C3 | C5 | H9 | 127.786 | |
N4 | C2 | H7 | 125.955 | N4 | C5 | H9 | 121.337 | |
C5 | C3 | H8 | 132.662 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.470 | |||
2 | C | 0.148 | |||
3 | C | -0.098 | |||
4 | N | -0.378 | |||
5 | C | -0.083 | |||
6 | H | 0.350 | |||
7 | H | 0.175 | |||
8 | H | 0.188 | |||
9 | H | 0.167 |
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> | 80.617 |
---|---|
(<r2>)1/2 | 8.979 |