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 | -245.385146 |
Energy at 298.15K | -245.389788 |
HF Energy | -244.636264 |
Nuclear repulsion energy | 163.170187 |
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' | 3388 | 3176 | 0.81 | |||
2 | A' | 3364 | 3154 | 0.42 | |||
3 | A' | 3353 | 3144 | 2.28 | |||
4 | A' | 1652 | 1549 | 13.28 | |||
5 | A' | 1604 | 1503 | 30.53 | |||
6 | A' | 1417 | 1328 | 3.76 | |||
7 | A' | 1320 | 1238 | 0.06 | |||
8 | A' | 1236 | 1159 | 42.13 | |||
9 | A' | 1157 | 1085 | 9.67 | |||
10 | A' | 1145 | 1074 | 4.83 | |||
11 | A' | 1112 | 1043 | 39.31 | |||
12 | A' | 941 | 882 | 15.98 | |||
13 | A' | 927 | 869 | 17.54 | |||
14 | A" | 873 | 818 | 1.60 | |||
15 | A" | 853 | 800 | 20.90 | |||
16 | A" | 774 | 726 | 22.67 | |||
17 | A" | 666 | 624 | 28.38 | |||
18 | A" | 621 | 582 | 3.83 |
A | B | C |
---|---|---|
0.33666 | 0.32200 | 0.16458 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | -1.104 | 0.309 | 0.000 |
C2 | 0.000 | 1.096 | 0.000 |
N3 | 1.129 | 0.466 | 0.000 |
C4 | 0.753 | -0.876 | 0.000 |
C5 | -0.598 | -0.963 | 0.000 |
H6 | -0.167 | 2.158 | 0.000 |
H7 | 1.480 | -1.668 | 0.000 |
H8 | -1.310 | -1.766 | 0.000 |
O1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
O1 | 1.3561 | 2.2387 | 2.2035 | 1.3690 | 2.0727 | 3.2540 | 2.0849 | C2 | 1.3561 | 1.2928 | 2.1114 | 2.1440 | 1.0747 | 3.1352 | 3.1472 | N3 | 2.2387 | 1.2928 | 1.3939 | 2.2412 | 2.1312 | 2.1623 | 3.3055 | C4 | 2.2035 | 2.1114 | 1.3939 | 1.3537 | 3.1706 | 1.0747 | 2.2463 | C5 | 1.3690 | 2.1440 | 2.2412 | 1.3537 | 3.1502 | 2.1945 | 1.0730 | H6 | 2.0727 | 1.0747 | 2.1312 | 3.1706 | 3.1502 | 4.1651 | 4.0864 | H7 | 3.2540 | 3.1352 | 2.1623 | 1.0747 | 2.1945 | 4.1651 | 2.7919 | H8 | 2.0849 | 3.1472 | 3.3055 | 2.2463 | 1.0730 | 4.0864 | 2.7919 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | N3 | 115.352 | O1 | C2 | H6 | 116.527 | |
O1 | C5 | C4 | 108.053 | O1 | C5 | H8 | 116.722 | |
C2 | O1 | C5 | 103.762 | C2 | N3 | C4 | 103.533 | |
N3 | C2 | H6 | 128.120 | N3 | C4 | C5 | 109.299 | |
N3 | C4 | H7 | 121.769 | C4 | C5 | H8 | 135.225 | |
C5 | C4 | H7 | 128.932 |