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 | -187.405392 |
Energy at 298.15K | -187.412633 |
HF Energy | -186.986796 |
Nuclear repulsion energy | 116.536082 |
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 | 3180 | 3025 | 0.00 | |||
2 | Ag | 3086 | 2935 | 0.00 | |||
3 | Ag | 1579 | 1502 | 0.00 | |||
4 | Ag | 1471 | 1400 | 0.00 | |||
5 | Ag | 1245 | 1185 | 0.00 | |||
6 | Ag | 1159 | 1103 | 0.00 | |||
7 | Ag | 829 | 788 | 0.00 | |||
8 | Ag | 570 | 542 | 0.00 | |||
9 | Au | 3175 | 3020 | 27.65 | |||
10 | Au | 1582 | 1505 | 12.64 | |||
11 | Au | 1156 | 1099 | 0.20 | |||
12 | Au | 274 | 261 | 7.54 | |||
13 | Au | 146 | 139 | 2.68 | |||
14 | Bg | 3175 | 3020 | 0.00 | |||
15 | Bg | 1581 | 1504 | 0.00 | |||
16 | Bg | 1059 | 1007 | 0.00 | |||
17 | Bg | 197 | 188 | 0.00 | |||
18 | Bu | 3179 | 3024 | 23.61 | |||
19 | Bu | 3085 | 2935 | 21.96 | |||
20 | Bu | 1578 | 1501 | 15.80 | |||
21 | Bu | 1463 | 1392 | 5.02 | |||
22 | Bu | 1156 | 1100 | 0.22 | |||
23 | Bu | 928 | 882 | 0.89 | |||
24 | Bu | 336 | 320 | 15.02 |
A | B | C |
---|---|---|
1.27714 | 0.14112 | 0.13351 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.405 | 0.518 | 0.000 |
N2 | -0.405 | -0.518 | 0.000 |
C3 | -0.405 | 1.803 | 0.000 |
C4 | 0.405 | -1.803 | 0.000 |
H5 | -1.477 | 1.589 | 0.000 |
H6 | 1.477 | -1.589 | 0.000 |
H7 | -0.118 | 2.370 | 0.890 |
H8 | -0.118 | 2.370 | -0.890 |
H9 | 0.118 | -2.370 | 0.890 |
H10 | 0.118 | -2.370 | -0.890 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3144 | 1.5192 | 2.3212 | 2.1653 | 2.3639 | 2.1203 | 2.1203 | 3.0355 | 3.0355 | N2 | 1.3144 | 2.3212 | 1.5192 | 2.3639 | 2.1653 | 3.0355 | 3.0355 | 2.1203 | 2.1203 | C3 | 1.5192 | 2.3212 | 3.6965 | 1.0936 | 3.8792 | 1.0934 | 1.0934 | 4.2991 | 4.2991 | C4 | 2.3212 | 1.5192 | 3.6965 | 3.8792 | 1.0936 | 4.2991 | 4.2991 | 1.0934 | 1.0934 | H5 | 2.1653 | 2.3639 | 1.0936 | 3.8792 | 4.3388 | 1.8028 | 1.8028 | 4.3599 | 4.3599 | H6 | 2.3639 | 2.1653 | 3.8792 | 1.0936 | 4.3388 | 4.3599 | 4.3599 | 1.8028 | 1.8028 | H7 | 2.1203 | 3.0355 | 1.0934 | 4.2991 | 1.8028 | 4.3599 | 1.7799 | 4.7459 | 5.0687 | H8 | 2.1203 | 3.0355 | 1.0934 | 4.2991 | 1.8028 | 4.3599 | 1.7799 | 5.0687 | 4.7459 | H9 | 3.0355 | 2.1203 | 4.2991 | 1.0934 | 4.3599 | 1.8028 | 4.7459 | 5.0687 | 1.7799 | H10 | 3.0355 | 2.1203 | 4.2991 | 1.0934 | 4.3599 | 1.8028 | 5.0687 | 4.7459 | 1.7799 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 109.791 | N1 | C3 | H5 | 110.884 | |
N1 | C3 | H7 | 107.381 | N1 | C3 | H8 | 107.381 | |
N2 | N1 | C3 | 109.791 | N2 | C4 | H6 | 110.884 | |
N2 | C4 | H9 | 107.381 | N2 | C4 | H10 | 107.381 | |
H5 | C3 | H7 | 111.040 | H5 | C3 | H8 | 111.040 | |
H6 | C4 | H9 | 111.040 | H6 | C4 | H10 | 111.040 | |
H7 | C3 | H8 | 108.968 | H9 | C4 | H10 | 108.968 |