Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -188.759910 |
Energy at 298.15K | -188.767311 |
HF Energy | -188.105241 |
Nuclear repulsion energy | 119.774731 |
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 | 3136 | 3003 | 0.00 | |||
2 | Ag | 3039 | 2910 | 0.00 | |||
3 | Ag | 1688 | 1616 | 0.00 | |||
4 | Ag | 1506 | 1442 | 0.00 | |||
5 | Ag | 1446 | 1385 | 0.00 | |||
6 | Ag | 1239 | 1186 | 0.00 | |||
7 | Ag | 957 | 916 | 0.00 | |||
8 | Ag | 608 | 582 | 0.00 | |||
9 | Au | 3125 | 2992 | 35.49 | |||
10 | Au | 1503 | 1439 | 16.39 | |||
11 | Au | 1156 | 1107 | 2.72 | |||
12 | Au | 292 | 280 | 6.13 | |||
13 | Au | 145 | 138 | 1.60 | |||
14 | Bg | 3125 | 2992 | 0.00 | |||
15 | Bg | 1503 | 1439 | 0.00 | |||
16 | Bg | 1063 | 1018 | 0.00 | |||
17 | Bg | 205 | 196 | 0.00 | |||
18 | Bu | 3136 | 3002 | 34.18 | |||
19 | Bu | 3038 | 2909 | 46.94 | |||
20 | Bu | 1512 | 1448 | 27.79 | |||
21 | Bu | 1447 | 1386 | 5.06 | |||
22 | Bu | 1159 | 1110 | 2.06 | |||
23 | Bu | 1057 | 1012 | 6.17 | |||
24 | Bu | 360 | 345 | 13.11 |
A | B | C |
---|---|---|
1.38090 | 0.14825 | 0.14096 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.375 | 0.495 | 0.000 |
N2 | -0.375 | -0.495 | 0.000 |
C3 | -0.375 | 1.758 | 0.000 |
C4 | 0.375 | -1.758 | 0.000 |
H5 | -1.457 | 1.584 | 0.000 |
H6 | 1.457 | -1.584 | 0.000 |
H7 | -0.073 | 2.328 | 0.886 |
H8 | -0.073 | 2.328 | -0.886 |
H9 | 0.073 | -2.328 | 0.886 |
H10 | 0.073 | -2.328 | -0.886 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2429 | 1.4690 | 2.2537 | 2.1308 | 2.3435 | 2.0841 | 2.0841 | 2.9743 | 2.9743 | N2 | 1.2429 | 2.2537 | 1.4690 | 2.3435 | 2.1308 | 2.9743 | 2.9743 | 2.0841 | 2.0841 | C3 | 1.4690 | 2.2537 | 3.5957 | 1.0954 | 3.8111 | 1.0956 | 1.0956 | 4.2049 | 4.2049 | C4 | 2.2537 | 1.4690 | 3.5957 | 3.8111 | 1.0954 | 4.2049 | 4.2049 | 1.0956 | 1.0956 | H5 | 2.1308 | 2.3435 | 1.0954 | 3.8111 | 4.3034 | 1.8035 | 1.8035 | 4.2923 | 4.2923 | H6 | 2.3435 | 2.1308 | 3.8111 | 1.0954 | 4.3034 | 4.2923 | 4.2923 | 1.8035 | 1.8035 | H7 | 2.0841 | 2.9743 | 1.0956 | 4.2049 | 1.8035 | 4.2923 | 1.7715 | 4.6579 | 4.9834 | H8 | 2.0841 | 2.9743 | 1.0956 | 4.2049 | 1.8035 | 4.2923 | 1.7715 | 4.9834 | 4.6579 | H9 | 2.9743 | 2.0841 | 4.2049 | 1.0956 | 4.2923 | 1.8035 | 4.6579 | 4.9834 | 1.7715 | H10 | 2.9743 | 2.0841 | 4.2049 | 1.0956 | 4.2923 | 1.8035 | 4.9834 | 4.6579 | 1.7715 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 112.137 | N1 | C3 | H5 | 111.551 | |
N1 | C3 | H7 | 107.818 | N1 | C3 | H8 | 107.818 | |
N2 | N1 | C3 | 112.137 | N2 | C4 | H6 | 111.551 | |
N2 | C4 | H9 | 107.818 | N2 | C4 | H10 | 107.818 | |
H5 | C3 | H7 | 110.804 | H5 | C3 | H8 | 110.804 | |
H6 | C4 | H9 | 110.804 | H6 | C4 | H10 | 110.804 | |
H7 | C3 | H8 | 107.896 | H9 | C4 | H10 | 107.896 |