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 | -189.593983 |
Energy at 298.15K | -189.604116 |
HF Energy | -189.185008 |
Nuclear repulsion energy | 130.004829 |
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 | 3540 | 3363 | 0.00 | |||
2 | Ag | 3050 | 2898 | 0.00 | |||
3 | Ag | 1747 | 1660 | 0.00 | |||
4 | Ag | 1549 | 1472 | 0.00 | |||
5 | Ag | 1436 | 1365 | 0.00 | |||
6 | Ag | 1125 | 1069 | 0.00 | |||
7 | Ag | 1050 | 998 | 0.00 | |||
8 | Ag | 699 | 664 | 0.00 | |||
9 | Ag | 471 | 447 | 0.00 | |||
10 | Au | 3662 | 3479 | 0.82 | |||
11 | Au | 3121 | 2965 | 79.33 | |||
12 | Au | 1418 | 1347 | 0.40 | |||
13 | Au | 1088 | 1034 | 0.13 | |||
14 | Au | 764 | 726 | 0.50 | |||
15 | Au | 271 | 258 | 133.21 | |||
16 | Au | 155 | 147 | 0.05 | |||
17 | Bg | 3662 | 3479 | 0.00 | |||
18 | Bg | 3094 | 2940 | 0.00 | |||
19 | Bg | 1397 | 1328 | 0.00 | |||
20 | Bg | 1345 | 1278 | 0.00 | |||
21 | Bg | 956 | 909 | 0.00 | |||
22 | Bg | 298 | 283 | 0.00 | |||
23 | Bu | 3539 | 3363 | 0.53 | |||
24 | Bu | 3058 | 2905 | 87.48 | |||
25 | Bu | 1748 | 1660 | 55.46 | |||
26 | Bu | 1568 | 1489 | 1.24 | |||
27 | Bu | 1375 | 1306 | 10.35 | |||
28 | Bu | 1095 | 1040 | 18.66 | |||
29 | Bu | 716 | 680 | 655.04 | |||
30 | Bu | 275 | 262 | 23.87 |
A | B | C |
---|---|---|
0.87276 | 0.12064 | 0.11463 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.404 | 0.663 | 0.000 |
C2 | -0.404 | -0.663 | 0.000 |
N3 | -0.404 | 1.901 | 0.000 |
N4 | 0.404 | -1.901 | 0.000 |
H5 | 0.961 | -2.034 | 0.840 |
H6 | 0.961 | -2.034 | -0.840 |
H7 | -0.961 | 2.034 | 0.840 |
H8 | -0.961 | 2.034 | -0.840 |
H9 | -1.060 | -0.684 | -0.884 |
H10 | -1.060 | -0.684 | 0.884 |
H11 | 1.060 | 0.684 | -0.884 |
H12 | 1.060 | 0.684 | 0.884 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5535 | 1.4783 | 2.5640 | 2.8789 | 2.8789 | 2.1087 | 2.1087 | 2.1776 | 2.1776 | 1.1008 | 1.1008 | C2 | 1.5535 | 2.5640 | 1.4783 | 2.1087 | 2.1087 | 2.8789 | 2.8789 | 1.1008 | 1.1008 | 2.1776 | 2.1776 | N3 | 1.4783 | 2.5640 | 3.8867 | 4.2483 | 4.2483 | 1.0164 | 1.0164 | 2.8098 | 2.8098 | 2.0988 | 2.0988 | N4 | 2.5640 | 1.4783 | 3.8867 | 1.0164 | 1.0164 | 4.2483 | 4.2483 | 2.0988 | 2.0988 | 2.8098 | 2.8098 | H5 | 2.8789 | 2.1087 | 4.2483 | 1.0164 | 1.6805 | 4.4980 | 4.8017 | 2.9792 | 2.4301 | 3.2202 | 2.7202 | H6 | 2.8789 | 2.1087 | 4.2483 | 1.0164 | 1.6805 | 4.8017 | 4.4980 | 2.4301 | 2.9792 | 2.7202 | 3.2202 | H7 | 2.1087 | 2.8789 | 1.0164 | 4.2483 | 4.4980 | 4.8017 | 1.6805 | 3.2202 | 2.7202 | 2.9792 | 2.4301 | H8 | 2.1087 | 2.8789 | 1.0164 | 4.2483 | 4.8017 | 4.4980 | 1.6805 | 2.7202 | 3.2202 | 2.4301 | 2.9792 | H9 | 2.1776 | 1.1008 | 2.8098 | 2.0988 | 2.9792 | 2.4301 | 3.2202 | 2.7202 | 1.7678 | 2.5237 | 3.0813 | H10 | 2.1776 | 1.1008 | 2.8098 | 2.0988 | 2.4301 | 2.9792 | 2.7202 | 3.2202 | 1.7678 | 3.0813 | 2.5237 | H11 | 1.1008 | 2.1776 | 2.0988 | 2.8098 | 3.2202 | 2.7202 | 2.9792 | 2.4301 | 2.5237 | 3.0813 | 1.7678 | H12 | 1.1008 | 2.1776 | 2.0988 | 2.8098 | 2.7202 | 3.2202 | 2.4301 | 2.9792 | 3.0813 | 2.5237 | 1.7678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 115.473 | C1 | C2 | H9 | 109.062 | |
C1 | C2 | H10 | 109.062 | C1 | N3 | H7 | 114.123 | |
C1 | N3 | H8 | 114.123 | C2 | C1 | N3 | 115.473 | |
C2 | C1 | H11 | 109.062 | C2 | C1 | H12 | 109.062 | |
C2 | N4 | H5 | 114.123 | C2 | N4 | H6 | 114.123 | |
N3 | C1 | H11 | 108.040 | N3 | C1 | H12 | 108.040 | |
N4 | C2 | H9 | 108.040 | N4 | C2 | H10 | 108.040 | |
H5 | N4 | H6 | 111.514 | H7 | N3 | H8 | 111.514 | |
H9 | C2 | H10 | 106.825 | H11 | C1 | H12 | 106.825 |