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 | -421.122225 |
Energy at 298.15K | -421.130020 |
HF Energy | -420.593084 |
Nuclear repulsion energy | 113.468063 |
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' | 3170 | 3021 | 7.71 | |||
2 | A' | 3164 | 3015 | 13.94 | |||
3 | A' | 3066 | 2921 | 13.45 | |||
4 | A' | 2440 | 2325 | 76.79 | |||
5 | A' | 1495 | 1425 | 11.03 | |||
6 | A' | 1493 | 1423 | 2.79 | |||
7 | A' | 1333 | 1270 | 2.08 | |||
8 | A' | 1018 | 970 | 25.10 | |||
9 | A' | 973 | 927 | 24.24 | |||
10 | A' | 727 | 693 | 2.11 | |||
11 | A' | 681 | 649 | 3.36 | |||
12 | A' | 259 | 246 | 0.39 | |||
13 | A' | 196 | 187 | 0.06 | |||
14 | A" | 3171 | 3022 | 3.24 | |||
15 | A" | 3166 | 3017 | 0.37 | |||
16 | A" | 3070 | 2925 | 12.32 | |||
17 | A" | 1486 | 1416 | 5.14 | |||
18 | A" | 1479 | 1409 | 3.50 | |||
19 | A" | 1317 | 1255 | 1.42 | |||
20 | A" | 1037 | 989 | 23.78 | |||
21 | A" | 840 | 800 | 0.41 | |||
22 | A" | 739 | 705 | 9.81 | |||
23 | A" | 716 | 682 | 6.52 | |||
24 | A" | 186 | 178 | 0.00 |
A | B | C |
---|---|---|
0.53071 | 0.23589 | 0.18085 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.669 | 0.000 |
H2 | 1.352 | -0.939 | 0.000 |
C3 | -0.038 | 0.531 | 1.410 |
C4 | -0.038 | 0.531 | -1.410 |
H5 | -1.024 | 0.989 | 1.473 |
H6 | -1.024 | 0.989 | -1.473 |
H7 | 0.146 | -0.001 | 2.342 |
H8 | 0.146 | -0.001 | -2.342 |
H9 | 0.710 | 1.314 | 1.289 |
H10 | 0.710 | 1.314 | -1.289 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4150 | 1.8515 | 1.8515 | 2.4280 | 2.4280 | 2.4420 | 2.4420 | 2.4803 | 2.4803 | H2 | 1.4150 | 2.4652 | 2.4652 | 3.3959 | 3.3959 | 2.7959 | 2.7959 | 2.6731 | 2.6731 | C3 | 1.8515 | 2.4652 | 2.8190 | 1.0896 | 3.0814 | 1.0890 | 3.7932 | 1.0890 | 2.9071 | C4 | 1.8515 | 2.4652 | 2.8190 | 3.0814 | 1.0896 | 3.7932 | 1.0890 | 2.9071 | 1.0890 | H5 | 2.4280 | 3.3959 | 1.0896 | 3.0814 | 2.9469 | 1.7615 | 4.1115 | 1.7740 | 3.2775 | H6 | 2.4280 | 3.3959 | 3.0814 | 1.0896 | 2.9469 | 4.1115 | 1.7615 | 3.2775 | 1.7740 | H7 | 2.4420 | 2.7959 | 1.0890 | 3.7932 | 1.7615 | 4.1115 | 4.6834 | 1.7767 | 3.9021 | H8 | 2.4420 | 2.7959 | 3.7932 | 1.0890 | 4.1115 | 1.7615 | 4.6834 | 3.9021 | 1.7767 | H9 | 2.4803 | 2.6731 | 1.0890 | 2.9071 | 1.7740 | 3.2775 | 1.7767 | 3.9021 | 2.5772 | H10 | 2.4803 | 2.6731 | 2.9071 | 1.0890 | 3.2775 | 1.7740 | 3.9021 | 1.7767 | 2.5772 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.500 | P1 | C3 | H7 | 109.556 | |
P1 | C3 | H9 | 112.418 | P1 | C4 | H6 | 108.500 | |
P1 | C4 | H8 | 109.556 | P1 | C4 | H10 | 112.418 | |
H2 | P1 | C3 | 97.092 | H2 | P1 | C4 | 97.092 | |
C3 | P1 | C4 | 99.157 | H5 | C3 | H7 | 107.910 | |
H5 | C3 | H9 | 109.032 | H6 | C4 | H8 | 107.910 | |
H6 | C4 | H10 | 109.032 | H7 | C3 | H9 | 109.319 | |
H8 | C4 | H10 | 109.319 |