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 | -979.226563 |
Energy at 298.15K | |
HF Energy | -978.994213 |
Nuclear repulsion energy | 335.645909 |
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 | 3616 | 3616 | 0.00 | |||
2 | Ag | 3413 | 3413 | 0.00 | |||
3 | Ag | 1672 | 1672 | 0.00 | |||
4 | Ag | 1453 | 1453 | 0.00 | |||
5 | Ag | 1332 | 1332 | 0.00 | |||
6 | Ag | 929 | 929 | 0.00 | |||
7 | Ag | 661 | 661 | 0.00 | |||
8 | Ag | 427 | 427 | 0.00 | |||
9 | Ag | 342 | 342 | 0.00 | |||
10 | Au | 739 | 739 | 501.69 | |||
11 | Au | 665 | 665 | 29.33 | |||
12 | Au | 402 | 402 | 28.18 | |||
13 | Au | 63 | 63 | 12.89 | |||
14 | Bg | 768 | 768 | 0.00 | |||
15 | Bg | 672 | 672 | 0.00 | |||
16 | Bg | 665 | 665 | 0.00 | |||
17 | Bu | 3618 | 3618 | 188.19 | |||
18 | Bu | 3420 | 3420 | 243.36 | |||
19 | Bu | 1654 | 1654 | 395.87 | |||
20 | Bu | 1438 | 1438 | 311.20 | |||
21 | Bu | 1284 | 1284 | 112.14 | |||
22 | Bu | 873 | 873 | 49.90 | |||
23 | Bu | 468 | 468 | 2.26 | |||
24 | Bu | 295 | 295 | 27.11 |
A | B | C |
---|---|---|
0.14787 | 0.05314 | 0.03909 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.051 | 0.771 | 0.000 |
C2 | 0.051 | -0.771 | 0.000 |
S3 | 1.307 | 1.742 | 0.000 |
S4 | -1.307 | -1.742 | 0.000 |
N5 | -1.307 | 1.224 | 0.000 |
N6 | 1.307 | -1.224 | 0.000 |
H7 | -2.074 | 0.547 | 0.000 |
H8 | -1.483 | 2.223 | 0.000 |
H9 | 2.074 | -0.547 | 0.000 |
H10 | 1.483 | -2.223 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5460 | 1.6694 | 2.8104 | 1.3359 | 2.4136 | 2.0360 | 2.0391 | 2.5006 | 3.3638 | C2 | 1.5460 | 2.8104 | 1.6694 | 2.4136 | 1.3359 | 2.5006 | 3.3638 | 2.0360 | 2.0391 | S3 | 1.6694 | 2.8104 | 4.3567 | 2.6656 | 2.9665 | 3.5864 | 2.8313 | 2.4148 | 3.9689 | S4 | 2.8104 | 1.6694 | 4.3567 | 2.9665 | 2.6656 | 2.4148 | 3.9689 | 3.5864 | 2.8313 | N5 | 1.3359 | 2.4136 | 2.6656 | 2.9665 | 3.5820 | 1.0227 | 1.0139 | 3.8174 | 4.4346 | N6 | 2.4136 | 1.3359 | 2.9665 | 2.6656 | 3.5820 | 3.8174 | 4.4346 | 1.0227 | 1.0139 | H7 | 2.0360 | 2.5006 | 3.5864 | 2.4148 | 1.0227 | 3.8174 | 1.7765 | 4.2903 | 4.5084 | H8 | 2.0391 | 3.3638 | 2.8313 | 3.9689 | 1.0139 | 4.4346 | 1.7765 | 4.5084 | 5.3439 | H9 | 2.5006 | 2.0360 | 2.4148 | 3.5864 | 3.8174 | 1.0227 | 4.2903 | 4.5084 | 1.7765 | H10 | 3.3638 | 2.0391 | 3.9689 | 2.8313 | 4.4346 | 1.0139 | 4.5084 | 5.3439 | 1.7765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 121.823 | C1 | C2 | N6 | 113.557 | |
C1 | N5 | H7 | 118.760 | C1 | N5 | H8 | 119.782 | |
C2 | C1 | S3 | 121.823 | C2 | C1 | N5 | 113.557 | |
C2 | N6 | H9 | 118.760 | C2 | N6 | H10 | 119.782 | |
S3 | C1 | N5 | 124.620 | S4 | C2 | N6 | 124.620 | |
H7 | N5 | H8 | 121.458 | H9 | N6 | H10 | 121.458 |