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 | -983.379278 |
Energy at 298.15K | |
HF Energy | -982.082122 |
Nuclear repulsion energy | 336.010070 |
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 | 3712 | 3569 | 0.00 | |||
2 | Ag | 3522 | 3387 | 0.00 | |||
3 | Ag | 1629 | 1566 | 0.00 | |||
4 | Ag | 1430 | 1375 | 0.00 | |||
5 | Ag | 1320 | 1269 | 0.00 | |||
6 | Ag | 945 | 908 | 0.00 | |||
7 | Ag | 670 | 644 | 0.00 | |||
8 | Ag | 408 | 393 | 0.00 | |||
9 | Ag | 329 | 316 | 0.00 | |||
10 | Au | 627 | 603 | 0.00 | |||
11 | Au | 367 | 353 | 0.00 | |||
12 | Au | 258 | 248 | 0.00 | |||
13 | Au | 78i | 75i | 0.00 | |||
14 | Bg | 645 | 620 | 0.00 | |||
15 | Bg | 619 | 595 | 0.00 | |||
16 | Bg | 192 | 185 | 0.00 | |||
17 | Bu | 3714 | 3571 | 0.00 | |||
18 | Bu | 3529 | 3393 | 0.00 | |||
19 | Bu | 1592 | 1531 | 0.00 | |||
20 | Bu | 1423 | 1368 | 0.00 | |||
21 | Bu | 1220 | 1173 | 0.00 | |||
22 | Bu | 877 | 843 | 0.00 | |||
23 | Bu | 454 | 437 | 0.00 | |||
24 | Bu | 271 | 260 | 0.00 |
A | B | C |
---|---|---|
0.14909 | 0.05301 | 0.03911 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.042 | 0.769 | 0.000 |
C2 | 0.042 | -0.769 | 0.000 |
S3 | 1.305 | 1.747 | 0.000 |
S4 | -1.305 | -1.747 | 0.000 |
N5 | -1.305 | 1.219 | 0.000 |
N6 | 1.305 | -1.219 | 0.000 |
H7 | -2.062 | 0.542 | 0.000 |
H8 | -1.483 | 2.211 | 0.000 |
H9 | 2.062 | -0.542 | 0.000 |
H10 | 1.483 | -2.211 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5401 | 1.6649 | 2.8151 | 1.3406 | 2.4012 | 2.0320 | 2.0385 | 2.4787 | 3.3477 | C2 | 1.5401 | 2.8151 | 1.6649 | 2.4012 | 1.3406 | 2.4787 | 3.3477 | 2.0320 | 2.0385 | S3 | 1.6649 | 2.8151 | 4.3614 | 2.6631 | 2.9658 | 3.5758 | 2.8260 | 2.4108 | 3.9625 | S4 | 2.8151 | 1.6649 | 4.3614 | 2.9658 | 2.6631 | 2.4108 | 3.9625 | 3.5758 | 2.8260 | N5 | 1.3406 | 2.4012 | 2.6631 | 2.9658 | 3.5713 | 1.0150 | 1.0084 | 3.7992 | 4.4200 | N6 | 2.4012 | 1.3406 | 2.9658 | 2.6631 | 3.5713 | 3.7992 | 4.4200 | 1.0150 | 1.0084 | H7 | 2.0320 | 2.4787 | 3.5758 | 2.4108 | 1.0150 | 3.7992 | 1.7670 | 4.2631 | 4.4879 | H8 | 2.0385 | 3.3477 | 2.8260 | 3.9625 | 1.0084 | 4.4200 | 1.7670 | 4.4879 | 5.3247 | H9 | 2.4787 | 2.0320 | 2.4108 | 3.5758 | 3.7992 | 1.0150 | 4.2631 | 4.4879 | 1.7670 | H10 | 3.3477 | 2.0385 | 3.9625 | 2.8260 | 4.4200 | 1.0084 | 4.4879 | 5.3247 | 1.7670 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.838 | C1 | C2 | N6 | 112.749 | |
C1 | N5 | H7 | 118.573 | C1 | N5 | H8 | 119.742 | |
C2 | C1 | S3 | 122.838 | C2 | C1 | N5 | 112.749 | |
C2 | N6 | H9 | 118.573 | C2 | N6 | H10 | 119.742 | |
S3 | C1 | N5 | 124.413 | S4 | C2 | N6 | 124.413 | |
H7 | N5 | H8 | 121.684 | H9 | N6 | H10 | 121.684 |