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 | -133.552186 |
Energy at 298.15K | -133.557700 |
HF Energy | -133.078229 |
Nuclear repulsion energy | 71.608624 |
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' | 3219 | 3120 | 21.75 | |||
2 | A' | 3137 | 3040 | 22.95 | |||
3 | A' | 3050 | 2956 | 54.58 | |||
4 | A' | 3020 | 2927 | 50.60 | |||
5 | A' | 1682 | 1630 | 13.81 | |||
6 | A' | 1503 | 1457 | 19.38 | |||
7 | A' | 1474 | 1428 | 0.45 | |||
8 | A' | 1422 | 1378 | 1.56 | |||
9 | A' | 1233 | 1195 | 14.67 | |||
10 | A' | 1118 | 1083 | 0.36 | |||
11 | A' | 981 | 950 | 11.25 | |||
12 | A' | 487 | 472 | 4.50 | |||
13 | A" | 3166 | 3069 | 11.96 | |||
14 | A" | 1471 | 1426 | 5.47 | |||
15 | A" | 1137 | 1102 | 1.61 | |||
16 | A" | 1050 | 1017 | 21.20 | |||
17 | A" | 691 | 669 | 0.43 | |||
18 | A" | 208 | 202 | 7.43 |
A | B | C |
---|---|---|
1.71266 | 0.35390 | 0.31039 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.082 | -0.412 | 0.000 |
N2 | 0.000 | 0.570 | 0.000 |
C3 | 1.196 | 0.101 | 0.000 |
H4 | -0.721 | -1.459 | 0.000 |
H5 | -1.710 | -0.243 | 0.886 |
H6 | -1.710 | -0.243 | -0.886 |
H7 | 1.419 | -0.982 | 0.000 |
H8 | 2.039 | 0.800 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4609 | 2.3344 | 1.1071 | 1.0997 | 1.0997 | 2.5643 | 3.3474 | N2 | 1.4609 | 1.2845 | 2.1532 | 2.0911 | 2.0911 | 2.1027 | 2.0516 | C3 | 2.3344 | 1.2845 | 2.4712 | 3.0577 | 3.0577 | 1.1057 | 1.0950 | H4 | 1.1071 | 2.1532 | 2.4712 | 1.8002 | 1.8002 | 2.1922 | 3.5662 | H5 | 1.0997 | 2.0911 | 3.0577 | 1.8002 | 1.7726 | 3.3348 | 3.9912 | H6 | 1.0997 | 2.0911 | 3.0577 | 1.8002 | 1.7726 | 3.3348 | 3.9912 | H7 | 2.5643 | 2.1027 | 1.1057 | 2.1922 | 3.3348 | 3.3348 | 1.8867 | H8 | 3.3474 | 2.0516 | 1.0950 | 3.5662 | 3.9912 | 3.9912 | 1.8867 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 116.340 | N2 | C1 | H4 | 113.236 | |
N2 | C1 | H5 | 108.684 | N2 | C1 | H6 | 108.684 | |
N2 | C3 | H7 | 123.048 | N2 | C3 | H8 | 118.923 | |
H4 | C1 | H5 | 109.329 | H4 | C1 | H6 | 109.329 | |
H5 | C1 | H6 | 107.411 | H7 | C3 | H8 | 118.029 |