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 | -133.461006 |
Energy at 298.15K | -133.466585 |
HF Energy | -133.060764 |
Nuclear repulsion energy | 72.268269 |
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' | 3270 | 3027 | 33.97 | |||
2 | A' | 3192 | 2955 | 30.00 | |||
3 | A' | 3136 | 2903 | 45.69 | |||
4 | A' | 3098 | 2868 | 41.59 | |||
5 | A' | 1829 | 1694 | 23.59 | |||
6 | A' | 1591 | 1473 | 19.41 | |||
7 | A' | 1561 | 1445 | 0.38 | |||
8 | A' | 1524 | 1411 | 2.79 | |||
9 | A' | 1309 | 1212 | 14.02 | |||
10 | A' | 1179 | 1091 | 0.84 | |||
11 | A' | 1023 | 947 | 12.58 | |||
12 | A' | 505 | 467 | 5.83 | |||
13 | A" | 3217 | 2978 | 21.39 | |||
14 | A" | 1564 | 1448 | 3.50 | |||
15 | A" | 1196 | 1108 | 0.79 | |||
16 | A" | 1112 | 1030 | 18.80 | |||
17 | A" | 724 | 670 | 0.79 | |||
18 | A" | 218 | 201 | 8.16 |
A | B | C |
---|---|---|
1.77056 | 0.35770 | 0.31490 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.073 | -0.419 | 0.000 |
N2 | 0.000 | 0.559 | 0.000 |
C3 | 1.184 | 0.117 | 0.000 |
H4 | -0.721 | -1.458 | 0.000 |
H5 | -1.697 | -0.255 | 0.879 |
H6 | -1.697 | -0.255 | -0.879 |
H7 | 1.438 | -0.947 | 0.000 |
H8 | 2.013 | 0.819 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4520 | 2.3203 | 1.0965 | 1.0906 | 1.0906 | 2.5662 | 3.3251 | N2 | 1.4520 | 1.2638 | 2.1417 | 2.0773 | 2.0773 | 2.0823 | 2.0295 | C3 | 2.3203 | 1.2638 | 2.4722 | 3.0354 | 3.0354 | 1.0944 | 1.0858 | H4 | 1.0965 | 2.1417 | 2.4722 | 1.7813 | 1.7813 | 2.2190 | 3.5580 | H5 | 1.0906 | 2.0773 | 3.0354 | 1.7813 | 1.7583 | 3.3291 | 3.9610 | H6 | 1.0906 | 2.0773 | 3.0354 | 1.7813 | 1.7583 | 3.3291 | 3.9610 | H7 | 2.5662 | 2.0823 | 1.0944 | 2.2190 | 3.3291 | 3.3291 | 1.8573 | H8 | 3.3251 | 2.0295 | 1.0858 | 3.5580 | 3.9610 | 3.9610 | 1.8573 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.212 | N2 | C1 | H4 | 113.628 | |
N2 | C1 | H5 | 108.738 | N2 | C1 | H6 | 108.738 | |
N2 | C3 | H7 | 123.863 | N2 | C3 | H8 | 119.293 | |
H4 | C1 | H5 | 109.063 | H4 | C1 | H6 | 109.063 | |
H5 | C1 | H6 | 107.431 | H7 | C3 | H8 | 116.844 |