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 | -188.653599 |
Energy at 298.15K | -188.663792 |
HF Energy | -188.211250 |
Nuclear repulsion energy | 129.437478 |
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 | 3363 | 3233 | 0.00 | |||
2 | Ag | 3018 | 2901 | 0.00 | |||
3 | Ag | 1747 | 1679 | 0.00 | |||
4 | Ag | 1550 | 1489 | 0.00 | |||
5 | Ag | 1413 | 1358 | 0.00 | |||
6 | Ag | 1108 | 1065 | 0.00 | |||
7 | Ag | 997 | 958 | 0.00 | |||
8 | Ag | 790 | 759 | 0.00 | |||
9 | Ag | 453 | 435 | 0.00 | |||
10 | Au | 3456 | 3321 | 7.24 | |||
11 | Au | 3077 | 2958 | 58.96 | |||
12 | Au | 1420 | 1365 | 4.08 | |||
13 | Au | 1104 | 1061 | 0.38 | |||
14 | Au | 759 | 730 | 0.38 | |||
15 | Au | 290 | 279 | 138.88 | |||
16 | Au | 150 | 144 | 0.35 | |||
17 | Bg | 3456 | 3321 | 0.00 | |||
18 | Bg | 3050 | 2931 | 0.00 | |||
19 | Bg | 1398 | 1343 | 0.00 | |||
20 | Bg | 1340 | 1288 | 0.00 | |||
21 | Bg | 956 | 919 | 0.00 | |||
22 | Bg | 316 | 304 | 0.00 | |||
23 | Bu | 3363 | 3232 | 7.90 | |||
24 | Bu | 3025 | 2907 | 65.16 | |||
25 | Bu | 1747 | 1679 | 34.51 | |||
26 | Bu | 1566 | 1506 | 1.60 | |||
27 | Bu | 1353 | 1300 | 7.86 | |||
28 | Bu | 1063 | 1021 | 25.08 | |||
29 | Bu | 815 | 783 | 458.13 | |||
30 | Bu | 263 | 253 | 20.57 |
A | B | C |
---|---|---|
0.85010 | 0.12047 | 0.11407 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.412 | 0.662 | 0.000 |
C2 | -0.412 | -0.662 | 0.000 |
N3 | -0.412 | 1.914 | 0.000 |
N4 | 0.412 | -1.914 | 0.000 |
H5 | 1.010 | -1.951 | 0.834 |
H6 | 1.010 | -1.951 | -0.834 |
H7 | -1.010 | 1.951 | 0.834 |
H8 | -1.010 | 1.951 | -0.834 |
H9 | -1.061 | -0.683 | -0.888 |
H10 | -1.061 | -0.683 | 0.888 |
H11 | 1.061 | 0.683 | -0.888 |
H12 | 1.061 | 0.683 | 0.888 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5593 | 1.4982 | 2.5759 | 2.8076 | 2.8076 | 2.0925 | 2.0925 | 2.1834 | 2.1834 | 1.1007 | 1.1007 | C2 | 1.5593 | 2.5759 | 1.4982 | 2.0925 | 2.0925 | 2.8076 | 2.8076 | 1.1007 | 1.1007 | 2.1834 | 2.1834 | N3 | 1.4982 | 2.5759 | 3.9151 | 4.2017 | 4.2017 | 1.0273 | 1.0273 | 2.8201 | 2.8201 | 2.1152 | 2.1152 | N4 | 2.5759 | 1.4982 | 3.9151 | 1.0273 | 1.0273 | 4.2017 | 4.2017 | 2.1152 | 2.1152 | 2.8201 | 2.8201 | H5 | 2.8076 | 2.0925 | 4.2017 | 1.0273 | 1.6688 | 4.3939 | 4.7002 | 2.9776 | 2.4292 | 3.1477 | 2.6349 | H6 | 2.8076 | 2.0925 | 4.2017 | 1.0273 | 1.6688 | 4.7002 | 4.3939 | 2.4292 | 2.9776 | 2.6349 | 3.1477 | H7 | 2.0925 | 2.8076 | 1.0273 | 4.2017 | 4.3939 | 4.7002 | 1.6688 | 3.1477 | 2.6349 | 2.9776 | 2.4292 | H8 | 2.0925 | 2.8076 | 1.0273 | 4.2017 | 4.7002 | 4.3939 | 1.6688 | 2.6349 | 3.1477 | 2.4292 | 2.9776 | H9 | 2.1834 | 1.1007 | 2.8201 | 2.1152 | 2.9776 | 2.4292 | 3.1477 | 2.6349 | 1.7768 | 2.5238 | 3.0865 | H10 | 2.1834 | 1.1007 | 2.8201 | 2.1152 | 2.4292 | 2.9776 | 2.6349 | 3.1477 | 1.7768 | 3.0865 | 2.5238 | H11 | 1.1007 | 2.1834 | 2.1152 | 2.8201 | 3.1477 | 2.6349 | 2.9776 | 2.4292 | 2.5238 | 3.0865 | 1.7768 | H12 | 1.1007 | 2.1834 | 2.1152 | 2.8201 | 2.6349 | 3.1477 | 2.4292 | 2.9776 | 3.0865 | 2.5238 | 1.7768 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 114.788 | C1 | C2 | H9 | 109.119 | |
C1 | C2 | H10 | 109.119 | C1 | N3 | H7 | 110.508 | |
C1 | N3 | H8 | 110.508 | C2 | C1 | N3 | 114.788 | |
C2 | C1 | H11 | 109.119 | C2 | C1 | H12 | 109.119 | |
C2 | N4 | H5 | 110.508 | C2 | N4 | H6 | 110.508 | |
N3 | C1 | H11 | 107.976 | N3 | C1 | H12 | 107.976 | |
N4 | C2 | H9 | 107.976 | N4 | C2 | H10 | 107.976 | |
H5 | N4 | H6 | 108.624 | H7 | N3 | H8 | 108.624 | |
H9 | C2 | H10 | 107.631 | H11 | C1 | H12 | 107.631 |