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 | -190.077605 |
Energy at 298.15K | -190.087924 |
HF Energy | -189.326569 |
Nuclear repulsion energy | 131.806336 |
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 | 3534 | 3352 | 0.00 | |||
2 | Ag | 3070 | 2912 | 0.00 | |||
3 | Ag | 1661 | 1576 | 0.00 | |||
4 | Ag | 1500 | 1423 | 0.00 | |||
5 | Ag | 1422 | 1349 | 0.00 | |||
6 | Ag | 1154 | 1095 | 0.00 | |||
7 | Ag | 1104 | 1047 | 0.00 | |||
8 | Ag | 882 | 837 | 0.00 | |||
9 | Ag | 466 | 442 | 0.00 | |||
10 | Au | 3625 | 3439 | 0.26 | |||
11 | Au | 3140 | 2979 | 66.05 | |||
12 | Au | 1419 | 1346 | 2.99 | |||
13 | Au | 1088 | 1032 | 0.53 | |||
14 | Au | 776 | 736 | 0.07 | |||
15 | Au | 282 | 267 | 107.41 | |||
16 | Au | 152 | 144 | 0.61 | |||
17 | Bg | 3626 | 3440 | 0.00 | |||
18 | Bg | 3114 | 2954 | 0.00 | |||
19 | Bg | 1391 | 1320 | 0.00 | |||
20 | Bg | 1322 | 1254 | 0.00 | |||
21 | Bg | 964 | 914 | 0.00 | |||
22 | Bg | 316 | 300 | 0.00 | |||
23 | Bu | 3533 | 3351 | 1.02 | |||
24 | Bu | 3077 | 2919 | 80.94 | |||
25 | Bu | 1660 | 1574 | 47.95 | |||
26 | Bu | 1517 | 1439 | 1.00 | |||
27 | Bu | 1346 | 1277 | 24.43 | |||
28 | Bu | 1119 | 1061 | 8.96 | |||
29 | Bu | 925 | 877 | 382.42 | |||
30 | Bu | 272 | 258 | 20.24 |
A | B | C |
---|---|---|
0.87810 | 0.12540 | 0.11861 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.398 | 0.654 | 0.000 |
C2 | -0.398 | -0.654 | 0.000 |
N3 | -0.398 | 1.880 | 0.000 |
N4 | 0.398 | -1.880 | 0.000 |
H5 | 1.011 | -1.877 | 0.810 |
H6 | 1.011 | -1.877 | -0.810 |
H7 | -1.011 | 1.877 | 0.810 |
H8 | -1.011 | 1.877 | -0.810 |
H9 | -1.054 | -0.671 | -0.879 |
H10 | -1.054 | -0.671 | 0.879 |
H11 | 1.054 | 0.671 | -0.879 |
H12 | 1.054 | 0.671 | 0.879 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5320 | 1.4618 | 2.5343 | 2.7271 | 2.7271 | 2.0338 | 2.0338 | 2.1533 | 2.1533 | 1.0964 | 1.0964 | C2 | 1.5320 | 2.5343 | 1.4618 | 2.0338 | 2.0338 | 2.7271 | 2.7271 | 1.0964 | 1.0964 | 2.1533 | 2.1533 | N3 | 1.4618 | 2.5343 | 3.8435 | 4.0933 | 4.0933 | 1.0155 | 1.0155 | 2.7765 | 2.7765 | 2.0839 | 2.0839 | N4 | 2.5343 | 1.4618 | 3.8435 | 1.0155 | 1.0155 | 4.0933 | 4.0933 | 2.0839 | 2.0839 | 2.7765 | 2.7765 | H5 | 2.7271 | 2.0338 | 4.0933 | 1.0155 | 1.6193 | 4.2636 | 4.5607 | 2.9273 | 2.3924 | 3.0565 | 2.5488 | H6 | 2.7271 | 2.0338 | 4.0933 | 1.0155 | 1.6193 | 4.5607 | 4.2636 | 2.3924 | 2.9273 | 2.5488 | 3.0565 | H7 | 2.0338 | 2.7271 | 1.0155 | 4.0933 | 4.2636 | 4.5607 | 1.6193 | 3.0565 | 2.5488 | 2.9273 | 2.3924 | H8 | 2.0338 | 2.7271 | 1.0155 | 4.0933 | 4.5607 | 4.2636 | 1.6193 | 2.5488 | 3.0565 | 2.3924 | 2.9273 | H9 | 2.1533 | 1.0964 | 2.7765 | 2.0839 | 2.9273 | 2.3924 | 3.0565 | 2.5488 | 1.7575 | 2.4984 | 3.0546 | H10 | 2.1533 | 1.0964 | 2.7765 | 2.0839 | 2.3924 | 2.9273 | 2.5488 | 3.0565 | 1.7575 | 3.0546 | 2.4984 | H11 | 1.0964 | 2.1533 | 2.0839 | 2.7765 | 3.0565 | 2.5488 | 2.9273 | 2.3924 | 2.4984 | 3.0546 | 1.7575 | H12 | 1.0964 | 2.1533 | 2.0839 | 2.7765 | 2.5488 | 3.0565 | 2.3924 | 2.9273 | 3.0546 | 2.4984 | 1.7575 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 115.655 | C1 | C2 | H9 | 108.888 | |
C1 | C2 | H10 | 108.888 | C1 | N3 | H7 | 109.035 | |
C1 | N3 | H8 | 109.035 | C2 | C1 | N3 | 115.655 | |
C2 | C1 | H11 | 108.888 | C2 | C1 | H12 | 108.888 | |
C2 | N4 | H5 | 109.035 | C2 | N4 | H6 | 109.035 | |
N3 | C1 | H11 | 108.249 | N3 | C1 | H12 | 108.249 | |
N4 | C2 | H9 | 108.249 | N4 | C2 | H10 | 108.249 | |
H5 | N4 | H6 | 105.734 | H7 | N3 | H8 | 105.734 | |
H9 | C2 | H10 | 106.537 | H11 | C1 | H12 | 106.537 |