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 | -421.005786 |
Energy at 298.15K | -421.013566 |
HF Energy | -420.539413 |
Nuclear repulsion energy | 112.933546 |
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' | 3191 | 3017 | 17.20 | |||
2 | A' | 3186 | 3012 | 32.39 | |||
3 | A' | 3096 | 2927 | 21.56 | |||
4 | A' | 2444 | 2311 | 116.50 | |||
5 | A' | 1516 | 1434 | 5.01 | |||
6 | A' | 1508 | 1426 | 11.19 | |||
7 | A' | 1399 | 1323 | 1.20 | |||
8 | A' | 1046 | 989 | 31.07 | |||
9 | A' | 999 | 945 | 29.96 | |||
10 | A' | 737 | 697 | 4.61 | |||
11 | A' | 683 | 646 | 3.79 | |||
12 | A' | 263 | 248 | 0.71 | |||
13 | A' | 189 | 178 | 0.04 | |||
14 | A" | 3191 | 3017 | 9.94 | |||
15 | A" | 3187 | 3013 | 0.18 | |||
16 | A" | 3097 | 2928 | 23.94 | |||
17 | A" | 1508 | 1426 | 7.62 | |||
18 | A" | 1499 | 1417 | 2.24 | |||
19 | A" | 1382 | 1307 | 1.45 | |||
20 | A" | 1051 | 993 | 30.81 | |||
21 | A" | 865 | 818 | 0.12 | |||
22 | A" | 739 | 699 | 7.41 | |||
23 | A" | 726 | 687 | 8.81 | |||
24 | A" | 170 | 161 | 0.02 |
A | B | C |
---|---|---|
0.52976 | 0.23213 | 0.17848 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.670 | 0.000 |
H2 | 1.349 | -0.945 | 0.000 |
C3 | -0.038 | 0.531 | 1.421 |
C4 | -0.038 | 0.531 | -1.421 |
H5 | -1.023 | 0.993 | 1.499 |
H6 | -1.023 | 0.993 | -1.499 |
H7 | 0.152 | -0.002 | 2.354 |
H8 | 0.152 | -0.002 | -2.354 |
H9 | 0.709 | 1.319 | 1.310 |
H10 | 0.709 | 1.319 | -1.310 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4137 | 1.8604 | 1.8604 | 2.4463 | 2.4463 | 2.4543 | 2.4543 | 2.4956 | 2.4956 | H2 | 1.4137 | 2.4742 | 2.4742 | 3.4107 | 3.4107 | 2.8043 | 2.8043 | 2.6931 | 2.6931 | C3 | 1.8604 | 2.4742 | 2.8422 | 1.0912 | 3.1168 | 1.0908 | 3.8172 | 1.0912 | 2.9388 | C4 | 1.8604 | 2.4742 | 2.8422 | 3.1168 | 1.0912 | 3.8172 | 1.0908 | 2.9388 | 1.0912 | H5 | 2.4463 | 3.4107 | 1.0912 | 3.1168 | 2.9989 | 1.7609 | 4.1497 | 1.7726 | 3.3164 | H6 | 2.4463 | 3.4107 | 3.1168 | 1.0912 | 2.9989 | 4.1497 | 1.7609 | 3.3164 | 1.7726 | H7 | 2.4543 | 2.8043 | 1.0908 | 3.8172 | 1.7609 | 4.1497 | 4.7079 | 1.7730 | 3.9341 | H8 | 2.4543 | 2.8043 | 3.8172 | 1.0908 | 4.1497 | 1.7609 | 4.7079 | 3.9341 | 1.7730 | H9 | 2.4956 | 2.6931 | 1.0912 | 2.9388 | 1.7726 | 3.3164 | 1.7730 | 3.9341 | 2.6197 | H10 | 2.4956 | 2.6931 | 2.9388 | 1.0912 | 3.3164 | 1.7726 | 3.9341 | 1.7730 | 2.6197 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 109.155 | P1 | C3 | H7 | 109.766 | |
P1 | C3 | H9 | 112.843 | P1 | C4 | H6 | 109.155 | |
P1 | C4 | H8 | 109.766 | P1 | C4 | H10 | 112.843 | |
H2 | P1 | C3 | 97.229 | H2 | P1 | C4 | 97.229 | |
C3 | P1 | C4 | 99.609 | H5 | C3 | H7 | 107.609 | |
H5 | C3 | H9 | 108.629 | H6 | C4 | H8 | 107.609 | |
H6 | C4 | H10 | 108.629 | H7 | C3 | H9 | 108.697 | |
H8 | C4 | H10 | 108.697 |