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 | -188.750074 |
Energy at 298.15K | -188.757461 |
HF Energy | -188.093180 |
Nuclear repulsion energy | 119.179720 |
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 | 3176 | 3078 | 0.00 | |||
2 | Ag | 3062 | 2967 | 0.00 | |||
3 | Ag | 1563 | 1515 | 0.00 | |||
4 | Ag | 1463 | 1418 | 0.00 | |||
5 | Ag | 1396 | 1353 | 0.00 | |||
6 | Ag | 1210 | 1173 | 0.00 | |||
7 | Ag | 935 | 907 | 0.00 | |||
8 | Ag | 598 | 579 | 0.00 | |||
9 | Au | 3172 | 3074 | 17.32 | |||
10 | Au | 1469 | 1424 | 15.87 | |||
11 | Au | 1133 | 1098 | 2.43 | |||
12 | Au | 288 | 279 | 6.50 | |||
13 | Au | 150 | 146 | 1.46 | |||
14 | Bg | 3172 | 3074 | 0.00 | |||
15 | Bg | 1469 | 1423 | 0.00 | |||
16 | Bg | 1036 | 1004 | 0.00 | |||
17 | Bg | 207 | 201 | 0.00 | |||
18 | Bu | 3176 | 3078 | 23.69 | |||
19 | Bu | 3061 | 2967 | 41.68 | |||
20 | Bu | 1474 | 1429 | 25.86 | |||
21 | Bu | 1402 | 1359 | 2.34 | |||
22 | Bu | 1130 | 1095 | 2.23 | |||
23 | Bu | 1049 | 1017 | 5.81 | |||
24 | Bu | 355 | 344 | 14.62 |
A | B | C |
---|---|---|
1.35585 | 0.14732 | 0.13991 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.380 | 0.504 | 0.000 |
N2 | -0.380 | -0.504 | 0.000 |
C3 | -0.380 | 1.762 | 0.000 |
C4 | 0.380 | -1.762 | 0.000 |
H5 | -1.466 | 1.581 | 0.000 |
H6 | 1.466 | -1.581 | 0.000 |
H7 | -0.077 | 2.335 | 0.889 |
H8 | -0.077 | 2.335 | -0.889 |
H9 | 0.077 | -2.335 | 0.889 |
H10 | 0.077 | -2.335 | -0.889 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2618 | 1.4699 | 2.2658 | 2.1369 | 2.3506 | 2.0859 | 2.0859 | 2.9898 | 2.9898 | N2 | 1.2618 | 2.2658 | 1.4699 | 2.3506 | 2.1369 | 2.9898 | 2.9898 | 2.0859 | 2.0859 | C3 | 1.4699 | 2.2658 | 3.6050 | 1.1006 | 3.8187 | 1.0998 | 1.0998 | 4.2169 | 4.2169 | C4 | 2.2658 | 1.4699 | 3.6050 | 3.8187 | 1.1006 | 4.2169 | 4.2169 | 1.0998 | 1.0998 | H5 | 2.1369 | 2.3506 | 1.1006 | 3.8187 | 4.3118 | 1.8128 | 1.8128 | 4.3015 | 4.3015 | H6 | 2.3506 | 2.1369 | 3.8187 | 1.1006 | 4.3118 | 4.3015 | 4.3015 | 1.8128 | 1.8128 | H7 | 2.0859 | 2.9898 | 1.0998 | 4.2169 | 1.8128 | 4.3015 | 1.7772 | 4.6721 | 4.9987 | H8 | 2.0859 | 2.9898 | 1.0998 | 4.2169 | 1.8128 | 4.3015 | 1.7772 | 4.9987 | 4.6721 | H9 | 2.9898 | 2.0859 | 4.2169 | 1.0998 | 4.3015 | 1.8128 | 4.6721 | 4.9987 | 1.7772 | H10 | 2.9898 | 2.0859 | 4.2169 | 1.0998 | 4.3015 | 1.8128 | 4.9987 | 4.6721 | 1.7772 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 111.856 | N1 | C3 | H5 | 111.666 | |
N1 | C3 | H7 | 107.660 | N1 | C3 | H8 | 107.660 | |
N2 | N1 | C3 | 111.856 | N2 | C4 | H6 | 111.666 | |
N2 | C4 | H9 | 107.660 | N2 | C4 | H10 | 107.660 | |
H5 | C3 | H7 | 110.942 | H5 | C3 | H8 | 110.942 | |
H6 | C4 | H9 | 110.942 | H6 | C4 | H10 | 110.942 | |
H7 | C3 | H8 | 107.799 | H9 | C4 | H10 | 107.799 |