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 | -134.804737 |
Energy at 298.15K | -134.813000 |
HF Energy | -134.273569 |
Nuclear repulsion energy | 84.022158 |
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' | 3544 | 3544 | 0.93 | |||
2 | A' | 3150 | 3150 | 28.75 | |||
3 | A' | 3094 | 3094 | 46.11 | |||
4 | A' | 2978 | 2978 | 119.39 | |||
5 | A' | 1514 | 1514 | 2.68 | |||
6 | A' | 1493 | 1493 | 11.83 | |||
7 | A' | 1462 | 1462 | 0.45 | |||
8 | A' | 1265 | 1265 | 0.26 | |||
9 | A' | 1184 | 1184 | 9.10 | |||
10 | A' | 960 | 960 | 3.40 | |||
11 | A' | 820 | 820 | 98.52 | |||
12 | A' | 393 | 393 | 3.93 | |||
13 | A' | 293 | 293 | 2.02 | |||
14 | A" | 3150 | 3150 | 17.37 | |||
15 | A" | 3097 | 3097 | 15.35 | |||
16 | A" | 2978 | 2978 | 47.02 | |||
17 | A" | 1514 | 1514 | 12.82 | |||
18 | A" | 1482 | 1482 | 2.86 | |||
19 | A" | 1465 | 1465 | 4.93 | |||
20 | A" | 1431 | 1431 | 1.64 | |||
21 | A" | 1195 | 1195 | 28.74 | |||
22 | A" | 1093 | 1093 | 0.28 | |||
23 | A" | 1026 | 1026 | 6.32 | |||
24 | A" | 255 | 255 | 0.07 |
A | B | C |
---|---|---|
1.12334 | 0.31535 | 0.27687 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.028 | 0.602 | 0.000 |
H2 | -0.814 | 1.178 | 0.000 |
C3 | 0.028 | -0.225 | 1.201 |
C4 | 0.028 | -0.225 | -1.201 |
H5 | -0.790 | -0.977 | 1.223 |
H6 | -0.790 | -0.977 | -1.223 |
H7 | 0.983 | -0.774 | 1.257 |
H8 | 0.983 | -0.774 | -1.257 |
H9 | -0.051 | 0.406 | 2.098 |
H10 | -0.051 | 0.406 | -2.098 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0204 | 1.4579 | 1.4579 | 2.1584 | 2.1584 | 2.0942 | 2.0942 | 2.1087 | 2.1087 | H2 | 1.0204 | 2.0296 | 2.0296 | 2.4777 | 2.4777 | 2.9359 | 2.9359 | 2.3620 | 2.3620 | C3 | 1.4579 | 2.0296 | 2.4012 | 1.1117 | 2.6661 | 1.1027 | 2.6934 | 1.1003 | 3.3596 | C4 | 1.4579 | 2.0296 | 2.4012 | 2.6661 | 1.1117 | 2.6934 | 1.1027 | 3.3596 | 1.1003 | H5 | 2.1584 | 2.4777 | 1.1117 | 2.6661 | 2.4456 | 1.7851 | 3.0556 | 1.7963 | 3.6727 | H6 | 2.1584 | 2.4777 | 2.6661 | 1.1117 | 2.4456 | 3.0556 | 1.7851 | 3.6727 | 1.7963 | H7 | 2.0942 | 2.9359 | 1.1027 | 2.6934 | 1.7851 | 3.0556 | 2.5148 | 1.7802 | 3.7043 | H8 | 2.0942 | 2.9359 | 2.6934 | 1.1027 | 3.0556 | 1.7851 | 2.5148 | 3.7043 | 1.7802 | H9 | 2.1087 | 2.3620 | 1.1003 | 3.3596 | 1.7963 | 3.6727 | 1.7802 | 3.7043 | 4.1962 | H10 | 2.1087 | 2.3620 | 3.3596 | 1.1003 | 3.6727 | 1.7963 | 3.7043 | 1.7802 | 4.1962 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | H5 | 113.589 | N1 | C3 | H7 | 108.949 | |
N1 | C3 | H9 | 110.247 | N1 | C4 | H6 | 113.589 | |
N1 | C4 | H8 | 108.949 | N1 | C4 | H10 | 110.247 | |
H2 | N1 | C3 | 108.668 | H2 | N1 | C4 | 108.668 | |
C3 | N1 | C4 | 110.873 | H5 | C3 | H7 | 107.448 | |
H5 | C3 | H9 | 108.597 | H6 | C4 | H8 | 107.448 | |
H6 | C4 | H10 | 108.597 | H7 | C3 | H9 | 107.823 | |
H8 | C4 | H10 | 107.823 |