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 | -262.462404 |
Energy at 298.15K | -262.463538 |
HF Energy | -261.515768 |
Nuclear repulsion energy | 162.145452 |
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 | 3257 | 3085 | 0.00 | |||
2 | Ag | 2376 | 2250 | 0.00 | |||
3 | Ag | 1719 | 1628 | 0.00 | |||
4 | Ag | 1347 | 1276 | 0.00 | |||
5 | Ag | 1032 | 977 | 0.00 | |||
6 | Ag | 539 | 511 | 0.00 | |||
7 | Ag | 256 | 243 | 0.00 | |||
8 | Au | 1010 | 956 | 42.07 | |||
9 | Au | 559 | 530 | 4.02 | |||
10 | Au | 130 | 123 | 17.15 | |||
11 | Bg | 883 | 837 | 0.00 | |||
12 | Bg | 388 | 367 | 0.00 | |||
13 | Bu | 3260 | 3088 | 8.50 | |||
14 | Bu | 2385 | 2259 | 0.41 | |||
15 | Bu | 1309 | 1240 | 0.95 | |||
16 | Bu | 1024 | 970 | 7.01 | |||
17 | Bu | 537 | 509 | 0.78 | |||
18 | Bu | 136 | 129 | 20.11 |
A | B | C |
---|---|---|
1.54790 | 0.04946 | 0.04793 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.338 | 0.577 | 0.000 |
C2 | 0.338 | -0.577 | 0.000 |
C3 | 0.338 | 1.842 | 0.000 |
C4 | -0.338 | -1.842 | 0.000 |
N5 | 0.871 | 2.870 | 0.000 |
N6 | -0.871 | -2.870 | 0.000 |
H7 | -1.421 | 0.599 | 0.000 |
H8 | 1.421 | -0.599 | 0.000 |
C1 | C2 | C3 | C4 | N5 | N6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3382 | 1.4346 | 2.4198 | 2.5920 | 3.4885 | 1.0826 | 2.1161 | C2 | 1.3382 | 2.4198 | 1.4346 | 3.4885 | 2.5920 | 2.1161 | 1.0826 | C3 | 1.4346 | 2.4198 | 3.7465 | 1.1575 | 4.8653 | 2.1538 | 2.6710 | C4 | 2.4198 | 1.4346 | 3.7465 | 4.8653 | 1.1575 | 2.6710 | 2.1538 | N5 | 2.5920 | 3.4885 | 1.1575 | 4.8653 | 5.9988 | 3.2260 | 3.5129 | N6 | 3.4885 | 2.5920 | 4.8653 | 1.1575 | 5.9988 | 3.5129 | 3.2260 | H7 | 1.0826 | 2.1161 | 2.1538 | 2.6710 | 3.2260 | 3.5129 | 3.0837 | H8 | 2.1161 | 1.0826 | 2.6710 | 2.1538 | 3.5129 | 3.2260 | 3.0837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.511 | C1 | C2 | H8 | 121.523 | |
C1 | C3 | N5 | 179.256 | C2 | C1 | C3 | 121.511 | |
C2 | C1 | H7 | 121.523 | C2 | C4 | N6 | 179.256 | |
C3 | C1 | H7 | 116.966 | C4 | C2 | H8 | 116.966 |