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 | -984.048086 |
Energy at 298.15K | |
HF Energy | -983.744543 |
Nuclear repulsion energy | 336.586959 |
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 | 3725 | 3725 | 0.00 | |||
2 | Ag | 3524 | 3524 | 0.00 | |||
3 | Ag | 1647 | 1647 | 0.00 | |||
4 | Ag | 1439 | 1439 | 0.00 | |||
5 | Ag | 1335 | 1335 | 0.00 | |||
6 | Ag | 956 | 956 | 0.00 | |||
7 | Ag | 680 | 680 | 0.00 | |||
8 | Ag | 421 | 421 | 0.00 | |||
9 | Ag | 337 | 337 | 0.00 | |||
10 | Au | 647 | 647 | 9.45 | |||
11 | Au | 435 | 435 | 325.40 | |||
12 | Au | 379 | 379 | 29.49 | |||
13 | Au | 9 | 9 | 3.67 | |||
14 | Bg | 658 | 658 | 0.00 | |||
15 | Bg | 641 | 641 | 0.00 | |||
16 | Bg | 406 | 406 | 0.00 | |||
17 | Bu | 3727 | 3727 | 219.03 | |||
18 | Bu | 3529 | 3529 | 227.30 | |||
19 | Bu | 1614 | 1614 | 467.42 | |||
20 | Bu | 1427 | 1427 | 326.90 | |||
21 | Bu | 1239 | 1239 | 123.21 | |||
22 | Bu | 876 | 876 | 49.00 | |||
23 | Bu | 462 | 462 | 0.82 | |||
24 | Bu | 280 | 280 | 23.30 |
A | B | C |
---|---|---|
0.14949 | 0.05323 | 0.03925 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.046 | 0.764 | 0.000 |
C2 | 0.046 | -0.764 | 0.000 |
S3 | 1.301 | 1.745 | 0.000 |
S4 | -1.301 | -1.745 | 0.000 |
N5 | -1.301 | 1.221 | 0.000 |
N6 | 1.301 | -1.221 | 0.000 |
H7 | -2.066 | 0.554 | 0.000 |
H8 | -1.470 | 2.214 | 0.000 |
H9 | 2.066 | -0.554 | 0.000 |
H10 | 1.470 | -2.214 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5307 | 1.6656 | 2.8050 | 1.3356 | 2.3987 | 2.0307 | 2.0329 | 2.4891 | 3.3420 | C2 | 1.5307 | 2.8050 | 1.6656 | 2.3987 | 1.3356 | 2.4891 | 3.3420 | 2.0307 | 2.0329 | S3 | 1.6656 | 2.8050 | 4.3521 | 2.6534 | 2.9658 | 3.5705 | 2.8103 | 2.4228 | 3.9626 | S4 | 2.8050 | 1.6656 | 4.3521 | 2.9658 | 2.6534 | 2.4228 | 3.9626 | 3.5705 | 2.8103 | N5 | 1.3356 | 2.3987 | 2.6534 | 2.9658 | 3.5681 | 1.0149 | 1.0076 | 3.8058 | 4.4137 | N6 | 2.3987 | 1.3356 | 2.9658 | 2.6534 | 3.5681 | 3.8058 | 4.4137 | 1.0149 | 1.0076 | H7 | 2.0307 | 2.4891 | 3.5705 | 2.4228 | 1.0149 | 3.8058 | 1.7636 | 4.2774 | 4.4908 | H8 | 2.0329 | 3.3420 | 2.8103 | 3.9626 | 1.0076 | 4.4137 | 1.7636 | 4.4908 | 5.3160 | H9 | 2.4891 | 2.0307 | 2.4228 | 3.5705 | 3.8058 | 1.0149 | 4.2774 | 4.4908 | 1.7636 | H10 | 3.3420 | 2.0329 | 3.9626 | 2.8103 | 4.4137 | 1.0076 | 4.4908 | 5.3160 | 1.7636 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.643 | C1 | C2 | N6 | 113.442 | |
C1 | N5 | H7 | 118.902 | C1 | N5 | H8 | 119.706 | |
C2 | C1 | S3 | 122.643 | C2 | C1 | N5 | 113.442 | |
C2 | N6 | H9 | 118.902 | C2 | N6 | H10 | 119.706 | |
S3 | C1 | N5 | 123.915 | S4 | C2 | N6 | 123.915 | |
H7 | N5 | H8 | 121.393 | H9 | N6 | H10 | 121.393 |