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 | -515.388134 |
Energy at 298.15K | -515.395266 |
HF Energy | -514.657101 |
Nuclear repulsion energy | 164.412737 |
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' | 3162 | 3021 | 29.66 | |||
2 | A' | 3130 | 2991 | 11.07 | |||
3 | A' | 3095 | 2958 | 20.47 | |||
4 | A' | 3080 | 2943 | 32.01 | |||
5 | A' | 1529 | 1461 | 0.85 | |||
6 | A' | 1502 | 1435 | 3.23 | |||
7 | A' | 1276 | 1219 | 1.44 | |||
8 | A' | 1225 | 1170 | 0.74 | |||
9 | A' | 1003 | 959 | 1.87 | |||
10 | A' | 962 | 919 | 0.21 | |||
11 | A' | 875 | 836 | 2.48 | |||
12 | A' | 715 | 683 | 2.18 | |||
13 | A' | 543 | 519 | 2.18 | |||
14 | A' | 168 | 161 | 1.29 | |||
15 | A" | 3157 | 3016 | 9.44 | |||
16 | A" | 3094 | 2957 | 53.72 | |||
17 | A" | 1503 | 1436 | 0.00 | |||
18 | A" | 1329 | 1270 | 2.17 | |||
19 | A" | 1273 | 1217 | 8.61 | |||
20 | A" | 1209 | 1155 | 6.43 | |||
21 | A" | 1046 | 1000 | 0.06 | |||
22 | A" | 1002 | 957 | 0.17 | |||
23 | A" | 833 | 796 | 0.00 | |||
24 | A" | 699 | 668 | 1.35 |
A | B | C |
---|---|---|
0.33861 | 0.22198 | 0.14818 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.337 | 1.042 | 0.000 |
C2 | -0.203 | -0.299 | 1.148 |
C3 | -0.203 | -0.299 | -1.148 |
C4 | -0.203 | -1.327 | 0.000 |
H5 | -1.193 | -0.103 | 1.557 |
H6 | 0.493 | -0.492 | 1.959 |
H7 | -1.193 | -0.103 | -1.557 |
H8 | 0.493 | -0.492 | -1.959 |
H9 | -1.049 | -2.014 | 0.000 |
H10 | 0.716 | -1.910 | 0.000 |
S1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.8459 | 1.8459 | 2.4297 | 2.4644 | 2.4928 | 2.4644 | 2.4928 | 3.3553 | 2.9753 | C2 | 1.8459 | 2.2965 | 1.5415 | 1.0879 | 1.0865 | 2.8867 | 3.1906 | 2.2305 | 2.1814 | C3 | 1.8459 | 2.2965 | 1.5415 | 2.8867 | 3.1906 | 1.0879 | 1.0865 | 2.2305 | 2.1814 | C4 | 2.4297 | 1.5415 | 1.5415 | 2.2137 | 2.2411 | 2.2137 | 2.2411 | 1.0893 | 1.0884 | H5 | 2.4644 | 1.0879 | 2.8867 | 2.2137 | 1.7763 | 3.1132 | 3.9186 | 2.4690 | 3.0545 | H6 | 2.4928 | 1.0865 | 3.1906 | 2.2411 | 1.7763 | 3.9186 | 3.9187 | 2.9215 | 2.4288 | H7 | 2.4644 | 2.8867 | 1.0879 | 2.2137 | 3.1132 | 3.9186 | 1.7763 | 2.4690 | 3.0545 | H8 | 2.4928 | 3.1906 | 1.0865 | 2.2411 | 3.9186 | 3.9187 | 1.7763 | 2.9215 | 2.4288 | H9 | 3.3553 | 2.2305 | 2.2305 | 1.0893 | 2.4690 | 2.9215 | 2.4690 | 2.9215 | 1.7682 | H10 | 2.9753 | 2.1814 | 2.1814 | 1.0884 | 3.0545 | 2.4288 | 3.0545 | 2.4288 | 1.7682 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | C4 | 91.208 | S1 | C2 | H5 | 111.656 | |
S1 | C2 | H6 | 113.919 | S1 | C3 | C4 | 91.208 | |
S1 | C3 | H7 | 111.656 | S1 | C3 | H8 | 113.919 | |
C2 | S1 | C3 | 76.932 | C2 | C4 | C3 | 96.303 | |
C2 | C4 | H9 | 114.876 | C2 | C4 | H10 | 110.908 | |
C3 | C4 | H9 | 114.876 | C3 | C4 | H10 | 110.908 | |
C4 | C2 | H5 | 113.561 | C4 | C2 | H6 | 115.957 | |
C4 | C3 | H7 | 113.561 | C4 | C3 | H8 | 115.957 | |
H5 | C2 | H6 | 109.559 | H7 | C3 | H8 | 109.559 | |
H9 | C4 | H10 | 108.575 |