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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -983.058447 |
Energy at 298.15K | -983.064366 |
HF Energy | -982.063936 |
Nuclear repulsion energy | 334.149320 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3679 | 3541 | 0.00 | |||
2 | Ag | 3476 | 3346 | 0.00 | |||
3 | Ag | 1626 | 1565 | 0.00 | |||
4 | Ag | 1418 | 1365 | 0.00 | |||
5 | Ag | 1342 | 1291 | 0.00 | |||
6 | Ag | 962 | 926 | 0.00 | |||
7 | Ag | 669 | 644 | 0.00 | |||
8 | Ag | 410 | 394 | 0.00 | |||
9 | Ag | 331 | 319 | 0.00 | |||
10 | Au | 656 | 631 | 0.00 | |||
11 | Au | 472 | 455 | 0.00 | |||
12 | Au | 378 | 364 | 0.00 | |||
13 | Au | 26 | 25 | 0.00 | |||
14 | Bg | 686 | 661 | 0.00 | |||
15 | Bg | 643 | 618 | 0.00 | |||
16 | Bg | 467 | 450 | 0.00 | |||
17 | Bu | 3679 | 3541 | 0.00 | |||
18 | Bu | 3482 | 3351 | 0.00 | |||
19 | Bu | 1592 | 1532 | 0.00 | |||
20 | Bu | 1407 | 1355 | 0.00 | |||
21 | Bu | 1226 | 1180 | 0.00 | |||
22 | Bu | 863 | 831 | 0.00 | |||
23 | Bu | 443 | 427 | 0.00 | |||
24 | Bu | 277 | 267 | 0.00 |
A | B | C |
---|---|---|
0.14739 | 0.05246 | 0.03869 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 0.769 | 0.000 |
C2 | 0.048 | -0.769 | 0.000 |
S3 | 1.313 | 1.756 | 0.000 |
S4 | -1.313 | -1.756 | 0.000 |
N5 | -1.313 | 1.225 | 0.000 |
N6 | 1.313 | -1.225 | 0.000 |
H7 | -2.076 | 0.547 | 0.000 |
H8 | -1.481 | 2.225 | 0.000 |
H9 | 2.076 | -0.547 | 0.000 |
H10 | 1.481 | -2.225 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5407 | 1.6812 | 2.8243 | 1.3445 | 2.4142 | 2.0401 | 2.0429 | 2.4986 | 3.3615 | C2 | 1.5407 | 2.8243 | 1.6812 | 2.4142 | 1.3445 | 2.4986 | 3.3615 | 2.0401 | 2.0429 | S3 | 1.6812 | 2.8243 | 4.3855 | 2.6784 | 2.9819 | 3.5980 | 2.8329 | 2.4267 | 3.9846 | S4 | 2.8243 | 1.6812 | 4.3855 | 2.9819 | 2.6784 | 2.4267 | 3.9846 | 3.5980 | 2.8329 | N5 | 1.3445 | 2.4142 | 2.6784 | 2.9819 | 3.5914 | 1.0212 | 1.0133 | 3.8242 | 4.4395 | N6 | 2.4142 | 1.3445 | 2.9819 | 2.6784 | 3.5914 | 3.8242 | 4.4395 | 1.0212 | 1.0133 | H7 | 2.0401 | 2.4986 | 3.5980 | 2.4267 | 1.0212 | 3.8242 | 1.7799 | 4.2937 | 4.5096 | H8 | 2.0429 | 3.3615 | 2.8329 | 3.9846 | 1.0133 | 4.4395 | 1.7799 | 4.5096 | 5.3454 | H9 | 2.4986 | 2.0401 | 2.4267 | 3.5980 | 3.8242 | 1.0212 | 4.2937 | 4.5096 | 1.7799 | H10 | 3.3615 | 2.0429 | 3.9846 | 2.8329 | 4.4395 | 1.0133 | 4.5096 | 5.3454 | 1.7799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.401 | C1 | C2 | N6 | 113.422 | |
C1 | N5 | H7 | 118.524 | C1 | N5 | H8 | 119.433 | |
C2 | C1 | S3 | 122.401 | C2 | C1 | N5 | 113.422 | |
C2 | N6 | H9 | 118.524 | C2 | N6 | H10 | 119.433 | |
S3 | C1 | N5 | 124.177 | S4 | C2 | N6 | 124.177 | |
H7 | N5 | H8 | 122.043 | H9 | N6 | H10 | 122.043 |