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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -133.524879 |
Energy at 298.15K | -133.530400 |
HF Energy | -133.058537 |
Nuclear repulsion energy | 71.662487 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3186 | 3042 | ||||
2 | A' | 3114 | 2973 | ||||
3 | A' | 3034 | 2897 | ||||
4 | A' | 3010 | 2874 | ||||
5 | A' | 1706 | 1629 | ||||
6 | A' | 1547 | 1477 | ||||
7 | A' | 1509 | 1441 | ||||
8 | A' | 1476 | 1409 | ||||
9 | A' | 1262 | 1205 | ||||
10 | A' | 1141 | 1090 | ||||
11 | A' | 979 | 935 | ||||
12 | A' | 494 | 472 | ||||
13 | A" | 3143 | 3001 | ||||
14 | A" | 1523 | 1454 | ||||
15 | A" | 1156 | 1103 | ||||
16 | A" | 1044 | 996 | ||||
17 | A" | 700 | 669 | ||||
18 | A" | 215 | 205 |
A | B | C |
---|---|---|
1.71256 | 0.35430 | 0.31066 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.081 | -0.414 | 0.000 |
N2 | 0.000 | 0.572 | 0.000 |
C3 | 1.193 | 0.102 | 0.000 |
H4 | -0.726 | -1.459 | 0.000 |
H5 | -1.707 | -0.246 | 0.885 |
H6 | -1.707 | -0.246 | -0.885 |
H7 | 1.432 | -0.974 | 0.000 |
H8 | 2.036 | 0.797 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4629 | 2.3320 | 1.1042 | 1.0972 | 1.0972 | 2.5747 | 3.3442 | N2 | 1.4629 | 1.2821 | 2.1568 | 2.0896 | 2.0896 | 2.1072 | 2.0486 | C3 | 2.3320 | 1.2821 | 2.4740 | 3.0522 | 3.0522 | 1.1027 | 1.0926 | H4 | 1.1042 | 2.1568 | 2.4740 | 1.7941 | 1.7941 | 2.2115 | 3.5665 | H5 | 1.0972 | 2.0896 | 3.0522 | 1.7941 | 1.7708 | 3.3417 | 3.9854 | H6 | 1.0972 | 2.0896 | 3.0522 | 1.7941 | 1.7708 | 3.3417 | 3.9854 | H7 | 2.5747 | 2.1072 | 1.1027 | 2.2115 | 3.3417 | 3.3417 | 1.8717 | H8 | 3.3442 | 2.0486 | 1.0926 | 3.5665 | 3.9854 | 3.9854 | 1.8717 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 116.171 | N2 | C1 | H4 | 113.582 | |
N2 | C1 | H5 | 108.574 | N2 | C1 | H6 | 108.574 | |
N2 | C3 | H7 | 123.982 | N2 | C3 | H8 | 119.025 | |
H4 | C1 | H5 | 109.172 | H4 | C1 | H6 | 109.172 | |
H5 | C1 | H6 | 107.597 | H7 | C3 | H8 | 116.993 |