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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -133.504131 |
Energy at 298.15K | -133.510311 |
HF Energy | -133.036280 |
Nuclear repulsion energy | 75.772780 |
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' | 3461 | 3320 | ||||
2 | A' | 3229 | 3098 | ||||
3 | A' | 3141 | 3013 | ||||
4 | A' | 1566 | 1503 | ||||
5 | A' | 1330 | 1275 | ||||
6 | A' | 1264 | 1212 | ||||
7 | A' | 1143 | 1097 | ||||
8 | A' | 1031 | 989 | ||||
9 | A' | 894 | 857 | ||||
10 | A' | 792 | 760 | ||||
11 | A" | 3217 | 3086 | ||||
12 | A" | 3133 | 3006 | ||||
13 | A" | 1533 | 1470 | ||||
14 | A" | 1301 | 1248 | ||||
15 | A" | 1177 | 1129 | ||||
16 | A" | 1125 | 1079 | ||||
17 | A" | 930 | 892 | ||||
18 | A" | 875 | 839 |
A | B | C |
---|---|---|
0.75568 | 0.70327 | 0.44486 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.039 | 0.881 | 0.000 |
C2 | 0.039 | -0.400 | 0.743 |
C3 | 0.039 | -0.400 | -0.743 |
H4 | -0.909 | 1.269 | 0.000 |
H5 | -0.872 | -0.710 | 1.258 |
H6 | 0.959 | -0.609 | 1.286 |
H7 | -0.872 | -0.710 | -1.258 |
H8 | 0.959 | -0.609 | -1.286 |
N1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4806 | 1.4806 | 1.0242 | 2.2232 | 2.1729 | 2.2232 | 2.1729 | C2 | 1.4806 | 1.4863 | 2.0578 | 1.0911 | 1.0892 | 2.2202 | 2.2383 | C3 | 1.4806 | 1.4863 | 2.0578 | 2.2202 | 2.2383 | 1.0911 | 1.0892 | H4 | 1.0242 | 2.0578 | 2.0578 | 2.3451 | 2.9448 | 2.3451 | 2.9448 | H5 | 2.2232 | 1.0911 | 2.2202 | 2.3451 | 1.8344 | 2.5154 | 3.1362 | H6 | 2.1729 | 1.0892 | 2.2383 | 2.9448 | 1.8344 | 3.1362 | 2.5725 | H7 | 2.2232 | 2.2202 | 1.0911 | 2.3451 | 2.5154 | 3.1362 | 1.8344 | H8 | 2.1729 | 2.2383 | 1.0892 | 2.9448 | 3.1362 | 2.5725 | 1.8344 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C4 | 28.054 | N1 | C3 | H5 | 70.649 | |
N1 | C3 | H6 | 68.022 | N1 | C4 | C3 | 42.831 | |
N1 | C4 | H7 | 70.473 | N1 | C4 | H8 | 34.030 | |
H2 | N1 | C3 | 60.258 | H2 | N1 | C4 | 109.115 | |
C3 | N1 | C4 | 109.115 | C3 | C4 | H7 | 27.723 | |
C3 | C4 | H8 | 14.754 | C4 | C3 | H5 | 66.359 | |
C4 | C3 | H6 | 86.436 | H5 | C3 | H6 | 48.588 | |
H7 | C4 | H8 | 38.518 |
Electronic state