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 | -132.631829 |
Energy at 298.15K | -132.637340 |
HF Energy | -132.309276 |
Nuclear repulsion energy | 70.851745 |
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' | 3148 | 3011 | 37.62 | |||
2 | A' | 3089 | 2955 | 21.80 | |||
3 | A' | 3011 | 2880 | 41.29 | |||
4 | A' | 2993 | 2863 | 29.82 | |||
5 | A' | 1681 | 1608 | 14.49 | |||
6 | A' | 1579 | 1510 | 16.67 | |||
7 | A' | 1534 | 1468 | 1.08 | |||
8 | A' | 1485 | 1420 | 4.65 | |||
9 | A' | 1264 | 1209 | 4.58 | |||
10 | A' | 1147 | 1097 | 2.36 | |||
11 | A' | 882 | 844 | 7.53 | |||
12 | A' | 480 | 459 | 6.19 | |||
13 | A" | 3117 | 2981 | 17.25 | |||
14 | A" | 1566 | 1498 | 3.51 | |||
15 | A" | 1154 | 1104 | 0.03 | |||
16 | A" | 1076 | 1029 | 24.14 | |||
17 | A" | 703 | 672 | 0.65 | |||
18 | A" | 218 | 209 | 8.07 |
A | B | C |
---|---|---|
1.71161 | 0.34083 | 0.30042 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.101 | -0.449 | 0.000 |
N2 | 0.000 | 0.574 | 0.000 |
C3 | 1.209 | 0.135 | 0.000 |
H4 | -0.729 | -1.488 | 0.000 |
H5 | -1.720 | -0.281 | 0.890 |
H6 | -1.720 | -0.281 | -0.890 |
H7 | 1.484 | -0.930 | 0.000 |
H8 | 2.037 | 0.845 | 0.000 |
C1 | N2 | C3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5027 | 2.3831 | 1.1042 | 1.0970 | 1.0970 | 2.6297 | 3.3946 | N2 | 1.5027 | 1.2863 | 2.1872 | 2.1170 | 2.1170 | 2.1128 | 2.0551 | C3 | 2.3831 | 1.2863 | 2.5286 | 3.0895 | 3.0895 | 1.1002 | 1.0906 | H4 | 1.1042 | 2.1872 | 2.5286 | 1.7973 | 1.7973 | 2.2827 | 3.6191 | H5 | 1.0970 | 2.1170 | 3.0895 | 1.7973 | 1.7810 | 3.3878 | 4.0219 | H6 | 1.0970 | 2.1170 | 3.0895 | 1.7973 | 1.7810 | 3.3878 | 4.0219 | H7 | 2.6297 | 2.1128 | 1.1002 | 2.2827 | 3.3878 | 3.3878 | 1.8594 | H8 | 3.3946 | 2.0551 | 1.0906 | 3.6191 | 4.0219 | 4.0219 | 1.8594 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C3 | 117.197 | N2 | C1 | H4 | 113.188 | |
N2 | C1 | H5 | 108.030 | N2 | C1 | H6 | 108.030 | |
N2 | C3 | H7 | 124.396 | N2 | C3 | H8 | 119.451 | |
H4 | C1 | H5 | 109.471 | H4 | C1 | H6 | 109.471 | |
H5 | C1 | H6 | 108.538 | H7 | C3 | H8 | 116.153 |