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 | -983.198657 |
Energy at 298.15K | |
HF Energy | -982.092623 |
Nuclear repulsion energy | 336.229088 |
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 | 3702 | 3539 | 0.00 | |||
2 | Ag | 3512 | 3357 | 0.00 | |||
3 | Ag | 1633 | 1561 | 0.00 | |||
4 | Ag | 1429 | 1366 | 0.00 | |||
5 | Ag | 1334 | 1275 | 0.00 | |||
6 | Ag | 948 | 907 | 0.00 | |||
7 | Ag | 674 | 645 | 0.00 | |||
8 | Ag | 410 | 392 | 0.00 | |||
9 | Ag | 332 | 317 | 0.00 | |||
10 | Au | 618 | 590 | 0.00 | |||
11 | Au | 338 | 323 | 0.00 | |||
12 | Au | 200 | 192 | 0.00 | |||
13 | Au | 146i | 140i | 0.00 | |||
14 | Bg | 618 | 590 | 0.00 | |||
15 | Bg | 585 | 559 | 0.00 | |||
16 | Bg | 135 | 129 | 0.00 | |||
17 | Bu | 3704 | 3541 | 0.00 | |||
18 | Bu | 3519 | 3364 | 0.00 | |||
19 | Bu | 1602 | 1531 | 0.00 | |||
20 | Bu | 1417 | 1354 | 0.00 | |||
21 | Bu | 1232 | 1178 | 0.00 | |||
22 | Bu | 866 | 828 | 0.00 | |||
23 | Bu | 457 | 437 | 0.00 | |||
24 | Bu | 275 | 263 | 0.00 |
A | B | C |
---|---|---|
0.14960 | 0.05303 | 0.03915 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.047 | 0.765 | 0.000 |
C2 | 0.047 | -0.765 | 0.000 |
S3 | 1.303 | 1.749 | 0.000 |
S4 | -1.303 | -1.749 | 0.000 |
N5 | -1.303 | 1.216 | 0.000 |
N6 | 1.303 | -1.216 | 0.000 |
H7 | -2.062 | 0.543 | 0.000 |
H8 | -1.477 | 2.208 | 0.000 |
H9 | 2.062 | -0.543 | 0.000 |
H10 | 1.477 | -2.208 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5327 | 1.6708 | 2.8100 | 1.3345 | 2.3971 | 2.0272 | 2.0312 | 2.4818 | 3.3405 | C2 | 1.5327 | 2.8100 | 1.6708 | 2.3971 | 1.3345 | 2.4818 | 3.3405 | 2.0272 | 2.0312 | S3 | 1.6708 | 2.8100 | 4.3619 | 2.6605 | 2.9644 | 3.5749 | 2.8177 | 2.4141 | 3.9603 | S4 | 2.8100 | 1.6708 | 4.3619 | 2.9644 | 2.6605 | 2.4141 | 3.9603 | 3.5749 | 2.8177 | N5 | 1.3345 | 2.3971 | 2.6605 | 2.9644 | 3.5644 | 1.0141 | 1.0072 | 3.7972 | 4.4100 | N6 | 2.3971 | 1.3345 | 2.9644 | 2.6605 | 3.5644 | 3.7972 | 4.4100 | 1.0141 | 1.0072 | H7 | 2.0272 | 2.4818 | 3.5749 | 2.4141 | 1.0141 | 3.7972 | 1.7647 | 4.2648 | 4.4822 | H8 | 2.0312 | 3.3405 | 2.8177 | 3.9603 | 1.0072 | 4.4100 | 1.7647 | 4.4822 | 5.3123 | H9 | 2.4818 | 2.0272 | 2.4141 | 3.5749 | 3.7972 | 1.0141 | 4.2648 | 4.4822 | 1.7647 | H10 | 3.3405 | 2.0312 | 3.9603 | 2.8177 | 4.4100 | 1.0072 | 4.4822 | 5.3123 | 1.7647 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.549 | C1 | C2 | N6 | 113.267 | |
C1 | N5 | H7 | 118.706 | C1 | N5 | H8 | 119.660 | |
C2 | C1 | S3 | 122.549 | C2 | C1 | N5 | 113.267 | |
C2 | N6 | H9 | 118.706 | C2 | N6 | H10 | 119.660 | |
S3 | C1 | N5 | 124.183 | S4 | C2 | N6 | 124.183 | |
H7 | N5 | H8 | 121.634 | H9 | N6 | H10 | 121.634 |