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 | -982.941443 |
Energy at 298.15K | |
HF Energy | -982.070235 |
Nuclear repulsion energy | 337.409947 |
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 | 3738 | 3552 | 0.00 | |||
2 | Ag | 3564 | 3387 | 0.00 | |||
3 | Ag | 1686 | 1602 | 0.00 | |||
4 | Ag | 1472 | 1399 | 0.00 | |||
5 | Ag | 1348 | 1281 | 0.00 | |||
6 | Ag | 973 | 925 | 0.00 | |||
7 | Ag | 687 | 653 | 0.00 | |||
8 | Ag | 424 | 403 | 0.00 | |||
9 | Ag | 340 | 323 | 0.00 | |||
10 | Au | 637 | 605 | 0.62 | |||
11 | Au | 379 | 361 | 11.84 | |||
12 | Au | 331 | 315 | 469.21 | |||
13 | Au | 57i | 54i | 0.32 | |||
14 | Bg | 657 | 624 | 0.00 | |||
15 | Bg | 633 | 601 | 0.00 | |||
16 | Bg | 281 | 267 | 0.00 | |||
17 | Bu | 3739 | 3553 | 183.66 | |||
18 | Bu | 3569 | 3391 | 258.32 | |||
19 | Bu | 1654 | 1572 | 447.60 | |||
20 | Bu | 1458 | 1386 | 386.54 | |||
21 | Bu | 1254 | 1192 | 117.62 | |||
22 | Bu | 910 | 865 | 39.24 | |||
23 | Bu | 466 | 443 | 1.14 | |||
24 | Bu | 283 | 269 | 21.69 |
A | B | C |
---|---|---|
0.14988 | 0.05355 | 0.03945 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.042 | 0.765 | 0.000 |
C2 | 0.042 | -0.765 | 0.000 |
S3 | 1.297 | 1.738 | 0.000 |
S4 | -1.297 | -1.738 | 0.000 |
N5 | -1.297 | 1.222 | 0.000 |
N6 | 1.297 | -1.222 | 0.000 |
H7 | -2.067 | 0.566 | 0.000 |
H8 | -1.465 | 2.215 | 0.000 |
H9 | 2.067 | -0.566 | 0.000 |
H10 | 1.465 | -2.215 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5330 | 1.6550 | 2.8005 | 1.3356 | 2.3964 | 2.0346 | 2.0310 | 2.4938 | 3.3392 | C2 | 1.5330 | 2.8005 | 1.6550 | 2.3964 | 1.3356 | 2.4938 | 3.3392 | 2.0346 | 2.0310 | S3 | 1.6550 | 2.8005 | 4.3375 | 2.6447 | 2.9604 | 3.5620 | 2.8024 | 2.4295 | 3.9565 | S4 | 2.8005 | 1.6550 | 4.3375 | 2.9604 | 2.6447 | 2.4295 | 3.9565 | 3.5620 | 2.8024 | N5 | 1.3356 | 2.3964 | 2.6447 | 2.9604 | 3.5641 | 1.0114 | 1.0066 | 3.8095 | 4.4089 | N6 | 2.3964 | 1.3356 | 2.9604 | 2.6447 | 3.5641 | 3.8095 | 4.4089 | 1.0114 | 1.0066 | H7 | 2.0346 | 2.4938 | 3.5620 | 2.4295 | 1.0114 | 3.8095 | 1.7551 | 4.2857 | 4.4948 | H8 | 2.0310 | 3.3392 | 2.8024 | 3.9565 | 1.0066 | 4.4089 | 1.7551 | 4.4948 | 5.3104 | H9 | 2.4938 | 2.0346 | 2.4295 | 3.5620 | 3.8095 | 1.0114 | 4.2857 | 4.4948 | 1.7551 | H10 | 3.3392 | 2.0310 | 3.9565 | 2.8024 | 4.4089 | 1.0066 | 4.4948 | 5.3104 | 1.7551 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.872 | C1 | C2 | N6 | 113.134 | |
C1 | N5 | H7 | 119.558 | C1 | N5 | H8 | 119.592 | |
C2 | C1 | S3 | 122.872 | C2 | C1 | N5 | 113.134 | |
C2 | N6 | H9 | 119.558 | C2 | N6 | H10 | 119.592 | |
S3 | C1 | N5 | 123.995 | S4 | C2 | N6 | 123.995 | |
H7 | N5 | H8 | 120.850 | H9 | N6 | H10 | 120.850 |