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 | -38.495215 |
Energy at 298.15K | |
HF Energy | -37.809819 |
Nuclear repulsion energy | 76.696608 |
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' | 3283 | 3128 | 1.38 | 125.75 | 0.20 | 0.33 |
2 | A' | 3258 | 3104 | 0.05 | 96.67 | 0.30 | 0.46 |
3 | A' | 3251 | 3098 | 4.04 | 97.92 | 0.47 | 0.64 |
4 | A' | 1477 | 1407 | 13.50 | 4.44 | 0.37 | 0.54 |
5 | A' | 1396 | 1330 | 30.18 | 20.00 | 0.23 | 0.37 |
6 | A' | 1357 | 1293 | 10.02 | 5.77 | 0.45 | 0.62 |
7 | A' | 1266 | 1206 | 11.76 | 3.00 | 0.41 | 0.58 |
8 | A' | 1157 | 1102 | 6.86 | 4.23 | 0.56 | 0.72 |
9 | A' | 1068 | 1018 | 9.09 | 11.78 | 0.15 | 0.27 |
10 | A' | 905 | 862 | 6.44 | 8.25 | 0.14 | 0.24 |
11 | A' | 890 | 848 | 48.62 | 8.47 | 0.15 | 0.25 |
12 | A' | 774 | 737 | 0.77 | 6.01 | 0.73 | 0.85 |
13 | A' | 622 | 592 | 0.68 | 9.78 | 0.40 | 0.57 |
14 | A" | 809 | 771 | 4.74 | 0.95 | 0.75 | 0.86 |
15 | A" | 766 | 730 | 95.23 | 0.07 | 0.75 | 0.86 |
16 | A" | 688 | 656 | 2.53 | 1.04 | 0.75 | 0.86 |
17 | A" | 590 | 562 | 11.31 | 0.17 | 0.75 | 0.86 |
18 | A" | 450 | 429 | 0.23 | 0.20 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28139 | 0.17911 | 0.10945 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.194 | 0.000 |
C2 | -1.207 | -0.062 | 0.000 |
C3 | 1.227 | -0.023 | 0.000 |
N4 | -0.740 | -1.302 | 0.000 |
C5 | 0.643 | -1.279 | 0.000 |
H6 | -2.265 | 0.181 | 0.000 |
H7 | 2.280 | 0.233 | 0.000 |
H8 | 1.189 | -2.218 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7423 | 1.7279 | 2.6037 | 2.5555 | 2.4814 | 2.4739 | 3.6129 | C2 | 1.7423 | 2.4346 | 1.3254 | 2.2144 | 1.0856 | 3.4996 | 3.2228 | C3 | 1.7279 | 2.4346 | 2.3465 | 1.3860 | 3.4982 | 1.0835 | 2.1955 | N4 | 2.6037 | 1.3254 | 2.3465 | 1.3826 | 2.1279 | 3.3877 | 2.1346 | C5 | 2.5555 | 2.2144 | 1.3860 | 1.3826 | 3.2540 | 2.2291 | 1.0856 | H6 | 2.4814 | 1.0856 | 3.4982 | 2.1279 | 3.2540 | 4.5453 | 4.2052 | H7 | 2.4739 | 3.4996 | 1.0835 | 3.3877 | 2.2291 | 4.5453 | 2.6831 | H8 | 3.6129 | 3.2228 | 2.1955 | 2.1346 | 1.0856 | 4.2052 | 2.6831 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.482 | S1 | C2 | H6 | 120.915 | |
S1 | C3 | C5 | 109.820 | S1 | C3 | H7 | 121.578 | |
C2 | S1 | C3 | 89.107 | C2 | N4 | C5 | 109.702 | |
C3 | C5 | N4 | 115.890 | C3 | C5 | H8 | 124.872 | |
N4 | C2 | H6 | 123.603 | N4 | C5 | H8 | 119.239 | |
C5 | C3 | H7 | 128.602 |