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 | -229.895102 |
Energy at 298.15K | -229.898813 |
HF Energy | -229.311474 |
Nuclear repulsion energy | 173.295089 |
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 | 3212 | 3087 | 0.00 | |||
2 | Ag | 3136 | 3014 | 0.00 | |||
3 | Ag | 3124 | 3003 | 0.00 | |||
4 | Ag | 2293 | 2203 | 0.00 | |||
5 | Ag | 1649 | 1585 | 0.00 | |||
6 | Ag | 1494 | 1436 | 0.00 | |||
7 | Ag | 1363 | 1310 | 0.00 | |||
8 | Ag | 1136 | 1092 | 0.00 | |||
9 | Ag | 709 | 682 | 0.00 | |||
10 | Ag | 552 | 530 | 0.00 | |||
11 | Ag | 240 | 231 | 0.00 | |||
12 | Au | 1004 | 965 | 44.94 | |||
13 | Au | 941 | 904 | 84.39 | |||
14 | Au | 672 | 646 | 8.00 | |||
15 | Au | 169 | 163 | 6.32 | |||
16 | Au | 29 | 28 | 0.08 | |||
17 | Bg | 1002 | 963 | 0.00 | |||
18 | Bg | 941 | 904 | 0.00 | |||
19 | Bg | 668 | 642 | 0.00 | |||
20 | Bg | 286 | 275 | 0.00 | |||
21 | Bu | 3212 | 3087 | 25.86 | |||
22 | Bu | 3136 | 3014 | 15.98 | |||
23 | Bu | 3124 | 3003 | 9.34 | |||
24 | Bu | 1662 | 1597 | 14.89 | |||
25 | Bu | 1505 | 1446 | 3.72 | |||
26 | Bu | 1364 | 1311 | 2.30 | |||
27 | Bu | 1197 | 1150 | 24.89 | |||
28 | Bu | 1021 | 981 | 1.03 | |||
29 | Bu | 546 | 524 | 3.79 | |||
30 | Bu | 108 | 104 | 2.33 |
A | B | C |
---|---|---|
0.84867 | 0.04455 | 0.04233 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.611 | 0.000 |
C2 | 0.000 | -0.611 | 0.000 |
C3 | 0.000 | 2.059 | 0.000 |
C4 | 0.000 | -2.059 | 0.000 |
C5 | 1.125 | 2.807 | 0.000 |
C6 | -1.125 | -2.807 | 0.000 |
H7 | -0.978 | 2.544 | 0.000 |
H8 | 0.978 | -2.544 | 0.000 |
H9 | 2.117 | 2.356 | 0.000 |
H10 | 1.078 | 3.895 | 0.000 |
H11 | -2.117 | -2.356 | 0.000 |
H12 | -1.078 | -3.895 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2222 | 1.4480 | 2.6702 | 2.4669 | 3.5981 | 2.1668 | 3.3037 | 2.7438 | 3.4560 | 3.6453 | 4.6329 | C2 | 1.2222 | 2.6702 | 1.4480 | 3.5981 | 2.4669 | 3.3037 | 2.1668 | 3.6453 | 4.6329 | 2.7438 | 3.4560 | C3 | 1.4480 | 2.6702 | 4.1183 | 1.3505 | 4.9941 | 1.0921 | 4.7064 | 2.1379 | 2.1285 | 4.8969 | 6.0507 | C4 | 2.6702 | 1.4480 | 4.1183 | 4.9941 | 1.3505 | 4.7064 | 1.0921 | 4.8969 | 6.0507 | 2.1379 | 2.1285 | C5 | 2.4669 | 3.5981 | 1.3505 | 4.9941 | 6.0473 | 2.1194 | 5.3531 | 1.0896 | 1.0892 | 6.0965 | 7.0541 | C6 | 3.5981 | 2.4669 | 4.9941 | 1.3505 | 6.0473 | 5.3531 | 2.1194 | 6.0965 | 7.0541 | 1.0896 | 1.0892 | H7 | 2.1668 | 3.3037 | 1.0921 | 4.7064 | 2.1194 | 5.3531 | 5.4521 | 3.1011 | 2.4596 | 5.0315 | 6.4400 | H8 | 3.3037 | 2.1668 | 4.7064 | 1.0921 | 5.3531 | 2.1194 | 5.4521 | 5.0315 | 6.4400 | 3.1011 | 2.4596 | H9 | 2.7438 | 3.6453 | 2.1379 | 4.8969 | 1.0896 | 6.0965 | 3.1011 | 5.0315 | 1.8567 | 6.3356 | 7.0203 | H10 | 3.4560 | 4.6329 | 2.1285 | 6.0507 | 1.0892 | 7.0541 | 2.4596 | 6.4400 | 1.8567 | 7.0203 | 8.0822 | H11 | 3.6453 | 2.7438 | 4.8969 | 2.1379 | 6.0965 | 1.0896 | 5.0315 | 3.1011 | 6.3356 | 7.0203 | 1.8567 | H12 | 4.6329 | 3.4560 | 6.0507 | 2.1285 | 7.0541 | 1.0892 | 6.4400 | 2.4596 | 7.0203 | 8.0822 | 1.8567 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 180.000 | C1 | C3 | C5 | 123.607 | |
C1 | C3 | H7 | 116.385 | C2 | C1 | C3 | 180.000 | |
C2 | C4 | C6 | 123.607 | C2 | C4 | H8 | 116.385 | |
C3 | C5 | H9 | 121.990 | C3 | C5 | H10 | 121.119 | |
C4 | C6 | H11 | 121.990 | C4 | C6 | H12 | 121.119 | |
C5 | C3 | H7 | 120.008 | C6 | C4 | H8 | 120.008 | |
H9 | C5 | H10 | 116.891 | H11 | C6 | H12 | 116.891 |