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 | -477.386858 |
Energy at 298.15K | |
HF Energy | -476.807064 |
Nuclear repulsion energy | 107.751091 |
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' | 3163 | 3163 | 21.32 | |||
2 | A' | 3117 | 3117 | 17.62 | |||
3 | A' | 3084 | 3084 | 17.17 | |||
4 | A' | 2756 | 2756 | 3.29 | |||
5 | A' | 1526 | 1526 | 2.05 | |||
6 | A' | 1515 | 1515 | 2.63 | |||
7 | A' | 1431 | 1431 | 3.25 | |||
8 | A' | 1322 | 1322 | 28.18 | |||
9 | A' | 1131 | 1131 | 1.54 | |||
10 | A' | 1015 | 1015 | 2.38 | |||
11 | A' | 878 | 878 | 1.20 | |||
12 | A' | 701 | 701 | 0.74 | |||
13 | A' | 306 | 306 | 1.74 | |||
14 | A" | 3177 | 3177 | 22.35 | |||
15 | A" | 3154 | 3154 | 1.98 | |||
16 | A" | 1516 | 1516 | 8.09 | |||
17 | A" | 1288 | 1288 | 0.47 | |||
18 | A" | 1062 | 1062 | 0.42 | |||
19 | A" | 799 | 799 | 2.50 | |||
20 | A" | 255 | 255 | 1.40 | |||
21 | A" | 180 | 180 | 14.70 |
A | B | C |
---|---|---|
0.95725 | 0.18339 | 0.16326 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.515 | 0.676 | 0.000 |
C2 | 0.000 | 0.831 | 0.000 |
S3 | -0.756 | -0.830 | 0.000 |
H4 | 1.994 | 1.654 | 0.000 |
H5 | 1.850 | 0.133 | 0.881 |
H6 | 1.850 | 0.133 | -0.881 |
H7 | -0.327 | 1.372 | 0.883 |
H8 | -0.327 | 1.372 | -0.883 |
H9 | -2.030 | -0.431 | 0.000 |
C1 | C2 | S3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5234 | 2.7257 | 1.0882 | 1.0884 | 1.0884 | 2.1585 | 2.1585 | 3.7140 | C2 | 1.5234 | 1.8247 | 2.1571 | 2.1651 | 2.1651 | 1.0861 | 1.0861 | 2.3898 | S3 | 2.7257 | 1.8247 | 3.7057 | 2.9150 | 2.9150 | 2.4106 | 2.4106 | 1.3343 | H4 | 1.0882 | 2.1571 | 3.7057 | 1.7639 | 1.7639 | 2.4994 | 2.4994 | 4.5316 | H5 | 1.0884 | 2.1651 | 2.9150 | 1.7639 | 1.7628 | 2.5054 | 3.0643 | 4.0184 | H6 | 1.0884 | 2.1651 | 2.9150 | 1.7639 | 1.7628 | 3.0643 | 2.5054 | 4.0184 | H7 | 2.1585 | 1.0861 | 2.4106 | 2.4994 | 2.5054 | 3.0643 | 1.7660 | 2.6321 | H8 | 2.1585 | 1.0861 | 2.4106 | 2.4994 | 3.0643 | 2.5054 | 1.7660 | 2.6321 | H9 | 3.7140 | 2.3898 | 1.3343 | 4.5316 | 4.0184 | 4.0184 | 2.6321 | 2.6321 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 108.669 | C1 | C2 | H7 | 110.503 | |
C1 | C2 | H8 | 110.503 | C2 | C1 | H4 | 110.265 | |
C2 | C1 | H5 | 110.892 | C2 | C1 | H6 | 110.892 | |
C2 | S3 | H9 | 97.096 | S3 | C2 | H7 | 109.180 | |
S3 | C2 | H8 | 109.180 | H4 | C1 | H5 | 108.269 | |
H4 | C1 | H6 | 108.269 | H5 | C1 | H6 | 108.160 | |
H7 | C2 | H8 | 108.781 |