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 | -133.553864 |
Energy at 298.15K | -133.559389 |
HF Energy | -133.070589 |
Nuclear repulsion energy | 71.604437 |
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 | 3056 | 31.55 | |||
2 | A' | 3116 | 2989 | 31.90 | |||
3 | A' | 3040 | 2916 | 51.10 | |||
4 | A' | 3014 | 2892 | 43.08 | |||
5 | A' | 1738 | 1668 | 17.30 | |||
6 | A' | 1507 | 1446 | 17.24 | |||
7 | A' | 1480 | 1420 | 1.46 | |||
8 | A' | 1441 | 1383 | 3.94 | |||
9 | A' | 1248 | 1197 | 17.98 | |||
10 | A' | 1123 | 1077 | 0.81 | |||
11 | A' | 992 | 952 | 11.09 | |||
12 | A' | 491 | 471 | 5.06 | |||
13 | A" | 3141 | 3013 | 20.18 | |||
14 | A" | 1481 | 1421 | 3.20 | |||
15 | A" | 1143 | 1096 | 1.55 | |||
16 | A" | 1051 | 1009 | 16.25 | |||
17 | A" | 699 | 670 | 0.84 | |||
18 | A" | 210 | 202 | 6.17 |
A | B | C |
---|---|---|
1.70227 | 0.35502 | 0.31103 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.078 | -0.415 | 0.000 |
N2 | 0.000 | 0.573 | 0.000 |
C3 | 1.190 | 0.105 | 0.000 |
H4 | -0.717 | -1.466 | 0.000 |
H5 | -1.712 | -0.251 | 0.889 |
H6 | -1.712 | -0.251 | -0.889 |
H7 | 1.426 | -0.981 | 0.000 |
H8 | 2.040 | 0.804 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4620 | 2.3265 | 1.1112 | 1.1048 | 1.1048 | 2.5662 | 3.3477 | N2 | 1.4620 | 1.2790 | 2.1616 | 2.0982 | 2.0982 | 2.1086 | 2.0533 | C3 | 2.3265 | 1.2790 | 2.4708 | 3.0566 | 3.0566 | 1.1105 | 1.1007 | H4 | 1.1112 | 2.1616 | 2.4708 | 1.8049 | 1.8049 | 2.1969 | 3.5715 | H5 | 1.1048 | 2.0982 | 3.0566 | 1.8049 | 1.7782 | 3.3422 | 3.9984 | H6 | 1.1048 | 2.0982 | 3.0566 | 1.8049 | 1.7782 | 3.3422 | 3.9984 | H7 | 2.5662 | 2.1086 | 1.1105 | 2.1969 | 3.3422 | 3.3422 | 1.8873 | H8 | 3.3477 | 2.0533 | 1.1007 | 3.5715 | 3.9984 | 3.9984 | 1.8873 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 115.998 | N2 | C1 | H4 | 113.589 | |
N2 | C1 | H5 | 108.862 | N2 | C1 | H6 | 108.862 | |
N2 | C3 | H7 | 123.719 | N2 | C3 | H8 | 119.090 | |
H4 | C1 | H5 | 109.077 | H4 | C1 | H6 | 109.077 | |
H5 | C1 | H6 | 107.179 | H7 | C3 | H8 | 117.190 |