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 | -117.720522 |
Energy at 298.15K | |
HF Energy | -117.120044 |
Nuclear repulsion energy | 70.946859 |
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' | 3252 | 3252 | 14.90 | |||
2 | A' | 3176 | 3176 | 9.07 | |||
3 | A' | 3163 | 3163 | 15.98 | |||
4 | A' | 3135 | 3135 | 11.81 | |||
5 | A' | 3053 | 3053 | 21.26 | |||
6 | A' | 1733 | 1733 | 10.59 | |||
7 | A' | 1518 | 1518 | 13.06 | |||
8 | A' | 1479 | 1479 | 0.76 | |||
9 | A' | 1431 | 1431 | 1.55 | |||
10 | A' | 1345 | 1345 | 0.11 | |||
11 | A' | 1210 | 1210 | 0.19 | |||
12 | A' | 958 | 958 | 2.84 | |||
13 | A' | 943 | 943 | 1.97 | |||
14 | A' | 427 | 427 | 0.87 | |||
15 | A" | 3110 | 3110 | 17.51 | |||
16 | A" | 1505 | 1505 | 6.20 | |||
17 | A" | 1090 | 1090 | 3.75 | |||
18 | A" | 1036 | 1036 | 13.25 | |||
19 | A" | 956 | 956 | 42.14 | |||
20 | A" | 600 | 600 | 11.36 | |||
21 | A" | 204 | 204 | 0.36 |
A | B | C |
---|---|---|
1.56361 | 0.31229 | 0.27337 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.135 | -0.499 | 0.000 |
C2 | 0.000 | 0.478 | 0.000 |
C3 | 1.287 | 0.141 | 0.000 |
H4 | 1.596 | -0.894 | 0.000 |
H5 | 2.065 | 0.889 | 0.000 |
H6 | -0.266 | 1.527 | 0.000 |
H7 | -0.769 | -1.523 | 0.000 |
H8 | -1.768 | -0.360 | 0.876 |
H9 | -1.768 | -0.360 | -0.876 |
C1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.4980 | 2.5057 | 2.7599 | 3.4882 | 2.2051 | 1.0875 | 1.0894 | 1.0894 | C2 | 1.4980 | 1.3302 | 2.1045 | 2.1051 | 1.0823 | 2.1437 | 2.1435 | 2.1435 | C3 | 2.5057 | 1.3302 | 1.0804 | 1.0786 | 2.0810 | 2.6454 | 3.2171 | 3.2171 | H4 | 2.7599 | 2.1045 | 1.0804 | 1.8434 | 3.0540 | 2.4474 | 3.5166 | 3.5166 | H5 | 3.4882 | 2.1051 | 1.0786 | 1.8434 | 2.4160 | 3.7213 | 4.1248 | 4.1248 | H6 | 2.2051 | 1.0823 | 2.0810 | 3.0540 | 2.4160 | 3.0915 | 2.5662 | 2.5662 | H7 | 1.0875 | 2.1437 | 2.6454 | 2.4474 | 3.7213 | 3.0915 | 1.7656 | 1.7656 | H8 | 1.0894 | 2.1435 | 3.2171 | 3.5166 | 4.1248 | 2.5662 | 1.7656 | 1.7527 | H9 | 1.0894 | 2.1435 | 3.2171 | 3.5166 | 4.1248 | 2.5662 | 1.7656 | 1.7527 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.637 | C1 | C2 | H6 | 116.507 | |
C2 | C1 | H7 | 111.027 | C2 | C1 | H8 | 110.888 | |
C2 | C1 | H9 | 110.888 | C2 | C3 | H4 | 121.271 | |
C2 | C3 | H5 | 121.480 | C3 | C2 | H6 | 118.857 | |
H4 | C3 | H5 | 117.248 | H7 | C1 | H8 | 108.400 | |
H7 | C1 | H9 | 108.400 | H8 | C1 | H9 | 107.103 |