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 | -245.320423 |
Energy at 298.15K | |
HF Energy | -244.585647 |
Nuclear repulsion energy | 162.090895 |
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' | 3355 | 3149 | 0.13 | |||
2 | A' | 3333 | 3129 | 0.13 | |||
3 | A' | 3314 | 3110 | 1.75 | |||
4 | A' | 1673 | 1570 | 6.98 | |||
5 | A' | 1538 | 1444 | 29.76 | |||
6 | A' | 1450 | 1361 | 8.87 | |||
7 | A' | 1296 | 1217 | 7.10 | |||
8 | A' | 1211 | 1137 | 18.94 | |||
9 | A' | 1157 | 1086 | 8.51 | |||
10 | A' | 1078 | 1012 | 3.45 | |||
11 | A' | 983 | 923 | 40.18 | |||
12 | A' | 943 | 885 | 5.43 | |||
13 | A' | 939 | 881 | 2.45 | |||
14 | A" | 885 | 831 | 9.05 | |||
15 | A" | 851 | 799 | 5.37 | |||
16 | A" | 781 | 733 | 48.42 | |||
17 | A" | 646 | 607 | 0.60 | |||
18 | A" | 603 | 566 | 17.34 |
A | B | C |
---|---|---|
0.32825 | 0.32045 | 0.16215 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.126 | 0.373 | 0.000 |
C2 | 0.618 | -0.960 | 0.000 |
C3 | 0.000 | 1.126 | 0.000 |
N4 | -0.692 | -0.989 | 0.000 |
O5 | -1.093 | 0.337 | 0.000 |
H6 | 2.153 | 0.702 | 0.000 |
H7 | 1.162 | -1.895 | 0.000 |
H8 | -0.191 | 2.189 | 0.000 |
C1 | C2 | C3 | N4 | O5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4271 | 1.3547 | 2.2717 | 2.2195 | 1.0787 | 2.2686 | 2.2431 | C2 | 1.4271 | 2.1765 | 1.3102 | 2.1474 | 2.2628 | 1.0817 | 3.2518 | C3 | 1.3547 | 2.1765 | 2.2258 | 1.3487 | 2.1948 | 3.2375 | 1.0797 | N4 | 2.2717 | 1.3102 | 2.2258 | 1.3853 | 3.3098 | 2.0638 | 3.2176 | O5 | 2.2195 | 2.1474 | 1.3487 | 1.3853 | 3.2670 | 3.1732 | 2.0607 | H6 | 1.0787 | 2.2628 | 2.1948 | 3.3098 | 3.2670 | 2.7796 | 2.7761 | H7 | 2.2686 | 1.0817 | 3.2375 | 2.0638 | 3.1732 | 2.7796 | 4.3026 | H8 | 2.2431 | 3.2518 | 1.0797 | 3.2176 | 2.0607 | 2.7761 | 4.3026 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 112.104 | C1 | C2 | H7 | 128.934 | |
C1 | C3 | O5 | 110.375 | C1 | C3 | H8 | 133.954 | |
C2 | C1 | C3 | 102.933 | C2 | C1 | H6 | 128.588 | |
C2 | N4 | O5 | 105.587 | C3 | C1 | H6 | 128.479 | |
C3 | O5 | N4 | 109.000 | N4 | C2 | H7 | 118.961 | |
O5 | C3 | H8 | 115.671 |