Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -172.699133 |
Energy at 298.15K | -172.709659 |
HF Energy | -172.322917 |
Nuclear repulsion energy | 130.050240 |
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' | 3499 | 3260 | 1.53 | |||
2 | A' | 3178 | 2961 | 31.56 | |||
3 | A' | 3118 | 2905 | 47.20 | |||
4 | A' | 3109 | 2897 | 9.78 | |||
5 | A' | 3102 | 2890 | 19.36 | |||
6 | A' | 1789 | 1667 | 20.27 | |||
7 | A' | 1620 | 1509 | 5.74 | |||
8 | A' | 1607 | 1497 | 1.25 | |||
9 | A' | 1595 | 1486 | 0.31 | |||
10 | A' | 1515 | 1411 | 6.02 | |||
11 | A' | 1460 | 1360 | 1.06 | |||
12 | A' | 1405 | 1309 | 2.30 | |||
13 | A' | 1184 | 1103 | 3.01 | |||
14 | A' | 1097 | 1022 | 2.98 | |||
15 | A' | 1031 | 960 | 5.31 | |||
16 | A' | 924 | 861 | 69.00 | |||
17 | A' | 802 | 747 | 216.82 | |||
18 | A' | 457 | 426 | 2.39 | |||
19 | A' | 274 | 255 | 4.44 | |||
20 | A" | 3593 | 3347 | 0.89 | |||
21 | A" | 3177 | 2960 | 73.16 | |||
22 | A" | 3159 | 2943 | 9.14 | |||
23 | A" | 3131 | 2916 | 1.47 | |||
24 | A" | 1617 | 1506 | 7.81 | |||
25 | A" | 1450 | 1351 | 0.74 | |||
26 | A" | 1402 | 1306 | 0.32 | |||
27 | A" | 1323 | 1233 | 0.02 | |||
28 | A" | 1093 | 1018 | 0.01 | |||
29 | A" | 911 | 849 | 2.11 | |||
30 | A" | 775 | 722 | 2.75 | |||
31 | A" | 308 | 287 | 59.19 | |||
32 | A" | 237 | 220 | 5.65 | |||
33 | A" | 139 | 130 | 0.29 |
A | B | C |
---|---|---|
0.81400 | 0.12075 | 0.11383 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.452 | 1.294 | 0.000 |
C2 | 0.000 | 0.762 | 0.000 |
C3 | -0.048 | -0.786 | 0.000 |
N4 | -1.413 | -1.374 | 0.000 |
H5 | 1.471 | 2.386 | 0.000 |
H6 | 1.987 | 0.941 | 0.886 |
H7 | 1.987 | 0.941 | -0.886 |
H8 | -0.532 | 1.132 | 0.883 |
H9 | -0.532 | 1.132 | -0.883 |
H10 | 0.479 | -1.163 | -0.881 |
H11 | 0.479 | -1.163 | 0.881 |
H12 | -1.934 | -1.103 | -0.831 |
H13 | -1.934 | -1.103 | 0.831 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5461 | 2.5644 | 3.9150 | 1.0924 | 1.0935 | 1.0935 | 2.1771 | 2.1771 | 2.7859 | 2.7859 | 4.2310 | 4.2310 | C2 | 1.5461 | 1.5487 | 2.5613 | 2.1916 | 2.1825 | 2.1825 | 1.0952 | 1.0952 | 2.1707 | 2.1707 | 2.8125 | 2.8125 | C3 | 2.5644 | 1.5487 | 1.4864 | 3.5174 | 2.8119 | 2.8119 | 2.1665 | 2.1665 | 1.0934 | 1.0934 | 2.0856 | 2.0856 | N4 | 3.9150 | 2.5613 | 1.4864 | 4.7393 | 4.2075 | 4.2075 | 2.7999 | 2.7999 | 2.0974 | 2.0974 | 1.0179 | 1.0179 | H5 | 1.0924 | 2.1916 | 3.5174 | 4.7393 | 1.7720 | 1.7720 | 2.5227 | 2.5227 | 3.7896 | 3.7896 | 4.9460 | 4.9460 | H6 | 1.0935 | 2.1825 | 2.8119 | 4.2075 | 1.7720 | 1.7716 | 2.5258 | 3.0835 | 3.1340 | 2.5887 | 4.7433 | 4.4221 | H7 | 1.0935 | 2.1825 | 2.8119 | 4.2075 | 1.7720 | 1.7716 | 3.0835 | 2.5258 | 2.5887 | 3.1340 | 4.4221 | 4.7433 | H8 | 2.1771 | 1.0952 | 2.1665 | 2.7999 | 2.5227 | 2.5258 | 3.0835 | 1.7657 | 3.0663 | 2.5084 | 3.1466 | 2.6394 | H9 | 2.1771 | 1.0952 | 2.1665 | 2.7999 | 2.5227 | 3.0835 | 2.5258 | 1.7657 | 2.5084 | 3.0663 | 2.6394 | 3.1466 | H10 | 2.7859 | 2.1707 | 1.0934 | 2.0974 | 3.7896 | 3.1340 | 2.5887 | 3.0663 | 2.5084 | 1.7613 | 2.4145 | 2.9593 | H11 | 2.7859 | 2.1707 | 1.0934 | 2.0974 | 3.7896 | 2.5887 | 3.1340 | 2.5084 | 3.0663 | 1.7613 | 2.9593 | 2.4145 | H12 | 4.2310 | 2.8125 | 2.0856 | 1.0179 | 4.9460 | 4.7433 | 4.4221 | 3.1466 | 2.6394 | 2.4145 | 2.9593 | 1.6621 | H13 | 4.2310 | 2.8125 | 2.0856 | 1.0179 | 4.9460 | 4.4221 | 4.7433 | 2.6394 | 3.1466 | 2.9593 | 2.4145 | 1.6621 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 111.912 | C1 | C2 | H8 | 109.848 | |
C1 | C2 | H9 | 109.848 | C2 | C1 | H5 | 111.155 | |
C2 | C1 | H6 | 110.376 | C2 | C1 | H7 | 110.376 | |
C2 | C3 | N4 | 115.093 | C2 | C3 | H10 | 109.272 | |
C2 | C3 | H11 | 109.272 | C3 | C2 | H8 | 108.846 | |
C3 | C2 | H9 | 108.846 | C3 | N4 | H12 | 111.397 | |
C3 | N4 | H13 | 111.397 | N4 | C3 | H10 | 107.812 | |
N4 | C3 | H11 | 107.812 | H5 | C1 | H6 | 108.321 | |
H5 | C1 | H7 | 108.321 | H6 | C1 | H7 | 108.202 | |
H8 | C2 | H9 | 107.426 | H10 | C3 | H11 | 107.299 | |
H12 | N4 | H13 | 109.454 |