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 | -193.401192 |
Energy at 298.15K | -193.410088 |
HF Energy | -192.898827 |
Nuclear repulsion energy | 168.793149 |
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' | 3193 | 3069 | 20.16 | |||
2 | A' | 3109 | 2988 | 39.02 | |||
3 | A' | 3075 | 2955 | 30.17 | |||
4 | A' | 3055 | 2936 | 15.19 | |||
5 | A' | 3030 | 2912 | 12.49 | |||
6 | A' | 1658 | 1593 | 0.20 | |||
7 | A' | 1575 | 1514 | 1.35 | |||
8 | A' | 1554 | 1494 | 1.10 | |||
9 | A' | 1346 | 1293 | 2.12 | |||
10 | A' | 1278 | 1228 | 1.30 | |||
11 | A' | 1173 | 1128 | 0.06 | |||
12 | A' | 1092 | 1050 | 4.88 | |||
13 | A' | 946 | 909 | 1.41 | |||
14 | A' | 873 | 839 | 0.49 | |||
15 | A' | 823 | 791 | 0.32 | |||
16 | A' | 725 | 697 | 31.87 | |||
17 | A' | 632 | 608 | 16.64 | |||
18 | A' | 120 | 115 | 0.09 | |||
19 | A" | 3163 | 3040 | 5.70 | |||
20 | A" | 3073 | 2954 | 11.54 | |||
21 | A" | 3030 | 2913 | 44.59 | |||
22 | A" | 1564 | 1503 | 1.21 | |||
23 | A" | 1400 | 1346 | 1.50 | |||
24 | A" | 1366 | 1313 | 0.81 | |||
25 | A" | 1348 | 1296 | 2.81 | |||
26 | A" | 1250 | 1201 | 0.01 | |||
27 | A" | 1206 | 1159 | 0.69 | |||
28 | A" | 1024 | 984 | 0.32 | |||
29 | A" | 967 | 929 | 0.01 | |||
30 | A" | 919 | 883 | 0.83 | |||
31 | A" | 874 | 840 | 4.42 | |||
32 | A" | 789 | 759 | 0.37 | |||
33 | A" | 383 | 368 | 0.02 |
A | B | C |
---|---|---|
0.23598 | 0.23437 | 0.12722 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.249 | -1.233 | 0.000 |
C2 | -0.065 | -0.331 | 1.259 |
C3 | -0.065 | -0.331 | -1.259 |
C4 | -0.065 | 1.093 | 0.673 |
C5 | -0.065 | 1.093 | -0.673 |
H6 | 1.316 | -1.492 | 0.000 |
H7 | -0.338 | -2.160 | 0.000 |
H8 | -1.051 | -0.571 | 1.686 |
H9 | -1.051 | -0.571 | -1.686 |
H10 | -0.096 | 1.979 | 1.304 |
H11 | -0.096 | 1.979 | -1.304 |
H12 | 0.690 | -0.458 | -2.047 |
H13 | 0.690 | -0.458 | 2.047 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5804 | 1.5804 | 2.4416 | 2.4416 | 1.0985 | 1.0972 | 2.2291 | 2.2291 | 3.4837 | 3.4837 | 2.2328 | 2.2328 | C2 | 1.5804 | 2.5180 | 1.5398 | 2.3996 | 2.2003 | 2.2373 | 1.1013 | 3.1148 | 2.3106 | 3.4501 | 3.3936 | 1.0990 | C3 | 1.5804 | 2.5180 | 2.3996 | 1.5398 | 2.2003 | 2.2373 | 3.1148 | 1.1013 | 3.4501 | 2.3106 | 1.0990 | 3.3936 | C4 | 2.4416 | 1.5398 | 2.3996 | 1.3453 | 3.0071 | 3.3330 | 2.1841 | 3.0505 | 1.0882 | 2.1660 | 3.2209 | 2.2060 | C5 | 2.4416 | 2.3996 | 1.5398 | 1.3453 | 3.0071 | 3.3330 | 3.0505 | 2.1841 | 2.1660 | 1.0882 | 2.2060 | 3.2209 | H6 | 1.0985 | 2.2003 | 2.2003 | 3.0071 | 3.0071 | 1.7842 | 3.0486 | 3.0486 | 3.9677 | 3.9677 | 2.3771 | 2.3771 | H7 | 1.0972 | 2.2373 | 2.2373 | 3.3330 | 3.3330 | 1.7842 | 2.4233 | 2.4233 | 4.3463 | 4.3463 | 2.8537 | 2.8537 | H8 | 2.2291 | 1.1013 | 3.1148 | 2.1841 | 3.0505 | 3.0486 | 2.4233 | 3.3713 | 2.7506 | 4.0441 | 4.1206 | 1.7823 | H9 | 2.2291 | 3.1148 | 1.1013 | 3.0505 | 2.1841 | 3.0486 | 2.4233 | 3.3713 | 4.0441 | 2.7506 | 1.7823 | 4.1206 | H10 | 3.4837 | 2.3106 | 3.4501 | 1.0882 | 2.1660 | 3.9677 | 4.3463 | 2.7506 | 4.0441 | 2.6071 | 4.2174 | 2.6670 | H11 | 3.4837 | 3.4501 | 2.3106 | 2.1660 | 1.0882 | 3.9677 | 4.3463 | 4.0441 | 2.7506 | 2.6071 | 2.6670 | 4.2174 | H12 | 2.2328 | 3.3936 | 1.0990 | 3.2209 | 2.2060 | 2.3771 | 2.8537 | 4.1206 | 1.7823 | 4.2174 | 2.6670 | 4.0940 | H13 | 2.2328 | 1.0990 | 3.3936 | 2.2060 | 3.2209 | 2.3771 | 2.8537 | 1.7823 | 4.1206 | 2.6670 | 4.2174 | 4.0940 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 102.978 | C1 | C2 | H8 | 111.193 | |
C1 | C2 | H13 | 111.622 | C1 | C3 | C5 | 102.978 | |
C1 | C3 | H9 | 111.193 | C1 | C3 | H12 | 111.622 | |
C2 | C1 | C3 | 105.621 | C2 | C1 | H6 | 109.119 | |
C2 | C1 | H7 | 112.094 | C2 | C4 | C5 | 112.383 | |
C2 | C4 | H10 | 122.154 | C3 | C1 | H6 | 109.119 | |
C3 | C1 | H7 | 112.094 | C3 | C5 | C4 | 112.383 | |
C3 | C5 | H11 | 122.154 | C4 | C2 | H8 | 110.472 | |
C4 | C2 | H13 | 112.366 | C4 | C5 | H11 | 125.432 | |
C5 | C3 | H9 | 110.472 | C5 | C3 | H12 | 112.366 | |
C5 | C4 | H10 | 125.432 | H6 | C1 | H7 | 108.709 | |
H8 | C2 | H13 | 108.196 | H9 | C3 | H12 | 108.196 |
Electronic state