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 | -420.952011 |
Energy at 298.15K | -420.959841 |
HF Energy | -420.560118 |
Nuclear repulsion energy | 113.291918 |
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' | 3176 | 3018 | 10.76 | |||
2 | A' | 3172 | 3015 | 21.67 | |||
3 | A' | 3076 | 2924 | 17.36 | |||
4 | A' | 2408 | 2288 | 97.19 | |||
5 | A' | 1520 | 1445 | 5.93 | |||
6 | A' | 1518 | 1443 | 17.09 | |||
7 | A' | 1398 | 1328 | 3.06 | |||
8 | A' | 1050 | 998 | 48.22 | |||
9 | A' | 1006 | 956 | 43.04 | |||
10 | A' | 743 | 706 | 2.97 | |||
11 | A' | 693 | 659 | 2.68 | |||
12 | A' | 269 | 256 | 0.55 | |||
13 | A' | 196 | 186 | 0.23 | |||
14 | A" | 3177 | 3019 | 4.04 | |||
15 | A" | 3174 | 3017 | 1.07 | |||
16 | A" | 3079 | 2926 | 16.08 | |||
17 | A" | 1509 | 1434 | 12.73 | |||
18 | A" | 1503 | 1428 | 1.21 | |||
19 | A" | 1379 | 1310 | 7.06 | |||
20 | A" | 1060 | 1007 | 32.04 | |||
21 | A" | 869 | 826 | 0.84 | |||
22 | A" | 749 | 711 | 8.76 | |||
23 | A" | 731 | 694 | 7.85 | |||
24 | A" | 178 | 169 | 0.02 |
A | B | C |
---|---|---|
0.53240 | 0.23439 | 0.18018 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.667 | 0.000 |
H2 | 1.355 | -0.941 | 0.000 |
C3 | -0.038 | 0.529 | 1.412 |
C4 | -0.038 | 0.529 | -1.412 |
H5 | -1.026 | 0.986 | 1.497 |
H6 | -1.026 | 0.986 | -1.497 |
H7 | 0.156 | -0.003 | 2.346 |
H8 | 0.156 | -0.003 | -2.346 |
H9 | 0.704 | 1.322 | 1.303 |
H10 | 0.704 | 1.322 | -1.303 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4189 | 1.8507 | 1.8507 | 2.4395 | 2.4395 | 2.4463 | 2.4463 | 2.4915 | 2.4915 | H2 | 1.4189 | 2.4682 | 2.4682 | 3.4087 | 3.4087 | 2.7965 | 2.7965 | 2.6911 | 2.6911 | C3 | 1.8507 | 2.4682 | 2.8247 | 1.0921 | 3.1066 | 1.0921 | 3.8011 | 1.0921 | 2.9245 | C4 | 1.8507 | 2.4682 | 2.8247 | 3.1066 | 1.0921 | 3.8011 | 1.0921 | 2.9245 | 1.0921 | H5 | 2.4395 | 3.4087 | 1.0921 | 3.1066 | 2.9944 | 1.7597 | 4.1410 | 1.7732 | 3.3085 | H6 | 2.4395 | 3.4087 | 3.1066 | 1.0921 | 2.9944 | 4.1410 | 1.7597 | 3.3085 | 1.7732 | H7 | 2.4463 | 2.7965 | 1.0921 | 3.8011 | 1.7597 | 4.1410 | 4.6927 | 1.7738 | 3.9209 | H8 | 2.4463 | 2.7965 | 3.8011 | 1.0921 | 4.1410 | 1.7597 | 4.6927 | 3.9209 | 1.7738 | H9 | 2.4915 | 2.6911 | 1.0921 | 2.9245 | 1.7732 | 3.3085 | 1.7738 | 3.9209 | 2.6056 | H10 | 2.4915 | 2.6911 | 2.9245 | 1.0921 | 3.3085 | 1.7732 | 3.9209 | 1.7738 | 2.6056 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.258 | P1 | C3 | H7 | 109.759 | |
P1 | C3 | H9 | 113.155 | P1 | C4 | H6 | 109.258 | |
P1 | C4 | H8 | 109.759 | P1 | C4 | H10 | 113.155 | |
H2 | P1 | C3 | 97.146 | H2 | P1 | C4 | 97.146 | |
C3 | P1 | C4 | 99.482 | H5 | C3 | H7 | 107.345 | |
H5 | C3 | H9 | 108.552 | H6 | C4 | H8 | 107.345 | |
H6 | C4 | H10 | 108.552 | H7 | C3 | H9 | 108.602 | |
H8 | C4 | H10 | 108.602 |