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 | -381.796313 |
Energy at 298.15K | -381.801949 |
HF Energy | -381.508837 |
Nuclear repulsion energy | 59.692405 |
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 | 3217 | 3058 | 6.27 | |||
2 | A | 3101 | 2947 | 13.09 | |||
3 | A | 2476 | 2353 | 64.44 | |||
4 | A | 1476 | 1403 | 4.68 | |||
5 | A | 1324 | 1258 | 0.05 | |||
6 | A | 1140 | 1083 | 17.50 | |||
7 | A | 1003 | 954 | 36.20 | |||
8 | A | 751 | 714 | 0.93 | |||
9 | A | 695 | 661 | 8.10 | |||
10 | A | 3207 | 3048 | 5.36 | |||
11 | A | 2488 | 2365 | 91.04 | |||
12 | A | 1481 | 1408 | 5.52 | |||
13 | A | 1046 | 994 | 19.35 | |||
14 | A | 700 | 665 | 0.60 | |||
15 | A | 248 | 236 | 1.80 |
A | B | C |
---|---|---|
2.37731 | 0.38905 | 0.38527 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.070 | 1.191 | 0.000 |
P2 | 0.070 | -0.677 | 0.000 |
H3 | -0.936 | 1.634 | 0.000 |
H4 | 0.617 | 1.544 | 0.888 |
H5 | 0.617 | 1.544 | -0.888 |
H6 | -0.887 | -0.859 | -1.037 |
H7 | -0.887 | -0.859 | 1.037 |
C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.8683 | 1.0992 | 1.1009 | 1.1009 | 2.4889 | 2.4889 | P2 | 1.8683 | 2.5203 | 2.4536 | 2.4536 | 1.4231 | 1.4231 | H3 | 1.0992 | 2.5203 | 1.7909 | 1.7909 | 2.6999 | 2.6999 | H4 | 1.1009 | 2.4536 | 1.7909 | 1.7768 | 3.4265 | 2.8382 | H5 | 1.1009 | 2.4536 | 1.7909 | 1.7768 | 2.8382 | 3.4265 | H6 | 2.4889 | 1.4231 | 2.6999 | 3.4265 | 2.8382 | 2.0740 | H7 | 2.4889 | 1.4231 | 2.6999 | 2.8382 | 3.4265 | 2.0740 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | P2 | H6 | 97.333 | C1 | P2 | H7 | 97.333 | |
P2 | C1 | H3 | 113.732 | P2 | C1 | H4 | 108.680 | |
P2 | C1 | H5 | 108.680 | H3 | C1 | H4 | 108.983 | |
H3 | C1 | H5 | 108.983 | H4 | C1 | H5 | 107.609 | |
H6 | P2 | H7 | 93.556 |
Electronic state