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 | -209.706224 |
Energy at 298.15K | -209.711477 |
HF Energy | -208.868257 |
Nuclear repulsion energy | 147.944462 |
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' | 3308 | 3148 | 0.91 | |||
2 | A' | 3239 | 3082 | 0.29 | |||
3 | A' | 3202 | 3047 | 1.31 | |||
4 | A' | 2205 | 2098 | 6.03 | |||
5 | A' | 1520 | 1446 | 0.85 | |||
6 | A' | 1394 | 1326 | 0.22 | |||
7 | A' | 1232 | 1172 | 1.00 | |||
8 | A' | 1147 | 1091 | 0.42 | |||
9 | A' | 1070 | 1018 | 7.97 | |||
10 | A' | 978 | 931 | 22.40 | |||
11 | A' | 825 | 785 | 1.80 | |||
12 | A' | 767 | 730 | 3.08 | |||
13 | A' | 522 | 497 | 0.35 | |||
14 | A' | 206 | 196 | 3.84 | |||
15 | A" | 3295 | 3135 | 0.26 | |||
16 | A" | 3197 | 3041 | 3.79 | |||
17 | A" | 1485 | 1413 | 3.40 | |||
18 | A" | 1211 | 1153 | 0.75 | |||
19 | A" | 1122 | 1068 | 2.06 | |||
20 | A" | 1093 | 1040 | 6.39 | |||
21 | A" | 915 | 870 | 1.21 | |||
22 | A" | 841 | 800 | 9.04 | |||
23 | A" | 539 | 513 | 0.36 | |||
24 | A" | 213 | 203 | 2.25 |
A | B | C |
---|---|---|
0.53019 | 0.11561 | 0.10976 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.321 | 2.022 | 1.264 |
H2 | 0.321 | 2.022 | -1.264 |
H3 | -1.117 | 0.902 | -1.252 |
H4 | -1.117 | 0.902 | 1.252 |
H5 | 1.655 | 0.350 | 0.000 |
C6 | 0.584 | 0.224 | 0.000 |
N7 | -0.232 | -2.252 | 0.000 |
C8 | 0.141 | -1.140 | 0.000 |
C9 | -0.232 | 1.255 | 0.747 |
C10 | -0.232 | 1.255 | -0.747 |
H1 | H2 | H3 | H4 | H5 | C6 | N7 | C8 | C9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 2.5288 | 3.1076 | 1.8231 | 2.4854 | 2.2142 | 4.4915 | 3.4110 | 1.0781 | 2.2231 | H2 | 2.5288 | 1.8231 | 3.1076 | 2.4854 | 2.2142 | 4.4915 | 3.4110 | 2.2231 | 1.0781 | H3 | 3.1076 | 1.8231 | 2.5046 | 3.0919 | 2.2185 | 3.5071 | 2.7063 | 2.2150 | 1.0782 | H4 | 1.8231 | 3.1076 | 2.5046 | 3.0919 | 2.2185 | 3.5071 | 2.7063 | 1.0782 | 2.2150 | H5 | 2.4854 | 2.4854 | 3.0919 | 3.0919 | 1.0789 | 3.2140 | 2.1245 | 2.2230 | 2.2230 | C6 | 2.2142 | 2.2142 | 2.2185 | 2.2185 | 1.0789 | 2.6065 | 1.4343 | 1.5127 | 1.5127 | N7 | 4.4915 | 4.4915 | 3.5071 | 3.5071 | 3.2140 | 2.6065 | 1.1723 | 3.5857 | 3.5857 | C8 | 3.4110 | 3.4110 | 2.7063 | 2.7063 | 2.1245 | 1.4343 | 1.1723 | 2.5371 | 2.5371 | C9 | 1.0781 | 2.2231 | 2.2150 | 1.0782 | 2.2230 | 1.5127 | 3.5857 | 2.5371 | 1.4947 | C10 | 2.2231 | 1.0781 | 1.0782 | 2.2150 | 2.2230 | 1.5127 | 3.5857 | 2.5371 | 1.4947 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C9 | H4 | 115.446 | H1 | C9 | C6 | 116.437 | |
H1 | C9 | C10 | 118.657 | H2 | C10 | H3 | 115.446 | |
H2 | C10 | C6 | 116.437 | H2 | C10 | C9 | 118.657 | |
H3 | C10 | C6 | 116.804 | H3 | C10 | C9 | 117.925 | |
H4 | C9 | C6 | 116.804 | H4 | C9 | C10 | 117.925 | |
H5 | C6 | C8 | 114.680 | H5 | C6 | C9 | 117.147 | |
H5 | C6 | C10 | 117.147 | C6 | C8 | N7 | 179.425 | |
C6 | C9 | C10 | 60.393 | C6 | C10 | C9 | 60.393 | |
C8 | C6 | C9 | 118.814 | C8 | C6 | C10 | 118.814 | |
C9 | C6 | C10 | 59.214 |