Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS trans | 1A' |
hartrees | |
---|---|
Energy at 0K | -267.795386 |
Energy at 298.15K | -267.802695 |
HF Energy | -266.889875 |
Nuclear repulsion energy | 178.494345 |
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' | 3171 | 3171 | 22.13 | |||
2 | A' | 3118 | 3118 | 52.21 | |||
3 | A' | 3110 | 3110 | 22.88 | |||
4 | A' | 3089 | 3089 | 14.29 | |||
5 | A' | 1897 | 1897 | 319.57 | |||
6 | A' | 1566 | 1566 | 9.20 | |||
7 | A' | 1537 | 1537 | 3.72 | |||
8 | A' | 1474 | 1474 | 21.43 | |||
9 | A' | 1446 | 1446 | 2.68 | |||
10 | A' | 1436 | 1436 | 0.14 | |||
11 | A' | 1283 | 1283 | 448.62 | |||
12 | A' | 1172 | 1172 | 11.41 | |||
13 | A' | 1084 | 1084 | 15.63 | |||
14 | A' | 904 | 904 | 10.59 | |||
15 | A' | 819 | 819 | 4.29 | |||
16 | A' | 396 | 396 | 6.78 | |||
17 | A' | 242 | 242 | 7.03 | |||
18 | A" | 3180 | 3180 | 37.46 | |||
19 | A" | 3152 | 3152 | 5.88 | |||
20 | A" | 1525 | 1525 | 8.22 | |||
21 | A" | 1342 | 1342 | 1.49 | |||
22 | A" | 1218 | 1218 | 4.98 | |||
23 | A" | 1075 | 1075 | 0.14 | |||
24 | A" | 829 | 829 | 0.39 | |||
25 | A" | 345 | 345 | 23.76 | |||
26 | A" | 246 | 246 | 3.02 | |||
27 | A" | 80 | 80 | 0.43 |
A | B | C |
---|---|---|
0.60131 | 0.09770 | 0.08677 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.169 | -0.273 | 0.000 |
C2 | -0.683 | -0.564 | 0.000 |
O3 | 0.000 | 0.700 | 0.000 |
C4 | 1.329 | 0.622 | 0.000 |
O5 | 1.971 | -0.385 | 0.000 |
H6 | -2.733 | -1.209 | 0.000 |
H7 | -2.449 | 0.301 | 0.886 |
H8 | -2.449 | 0.301 | -0.886 |
H9 | -0.377 | -1.131 | -0.882 |
H10 | -0.377 | -1.131 | 0.882 |
H11 | 1.757 | 1.633 | 0.000 |
C1 | C2 | O3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5140 | 2.3771 | 3.6111 | 4.1412 | 1.0929 | 1.0919 | 1.0919 | 2.1739 | 2.1739 | 4.3643 | C2 | 1.5140 | 1.4365 | 2.3361 | 2.6600 | 2.1487 | 2.1565 | 2.1565 | 1.0928 | 1.0928 | 3.2837 | O3 | 2.3771 | 1.4365 | 1.3317 | 2.2495 | 3.3335 | 2.6349 | 2.6349 | 2.0673 | 2.0673 | 1.9897 | C4 | 3.6111 | 2.3361 | 1.3317 | 1.1939 | 4.4559 | 3.8944 | 3.8944 | 2.6011 | 2.6011 | 1.0978 | O5 | 4.1412 | 2.6600 | 2.2495 | 1.1939 | 4.7752 | 4.5596 | 4.5596 | 2.6170 | 2.6170 | 2.0294 | H6 | 1.0929 | 2.1487 | 3.3335 | 4.4559 | 4.7752 | 1.7733 | 1.7733 | 2.5165 | 2.5165 | 5.3139 | H7 | 1.0919 | 2.1565 | 2.6349 | 3.8944 | 4.5596 | 1.7733 | 1.7722 | 3.0773 | 2.5185 | 4.5004 | H8 | 1.0919 | 2.1565 | 2.6349 | 3.8944 | 4.5596 | 1.7733 | 1.7722 | 2.5185 | 3.0773 | 4.5004 | H9 | 2.1739 | 1.0928 | 2.0673 | 2.6011 | 2.6170 | 2.5165 | 3.0773 | 2.5185 | 1.7646 | 3.6023 | H10 | 2.1739 | 1.0928 | 2.0673 | 2.6011 | 2.6170 | 2.5165 | 2.5185 | 3.0773 | 1.7646 | 3.6023 | H11 | 4.3643 | 3.2837 | 1.9897 | 1.0978 | 2.0294 | 5.3139 | 4.5004 | 4.5004 | 3.6023 | 3.6023 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.320 | C1 | C2 | H9 | 111.999 | |
C1 | C2 | H10 | 111.999 | C2 | C1 | H6 | 109.974 | |
C2 | C1 | H7 | 110.651 | C2 | C1 | H8 | 110.651 | |
C2 | O3 | C4 | 115.060 | O3 | C2 | H9 | 108.884 | |
O3 | C2 | H10 | 108.884 | O3 | C4 | O5 | 125.829 | |
O3 | C4 | H11 | 109.590 | O5 | C4 | H11 | 124.581 | |
H6 | C1 | H7 | 108.509 | H6 | C1 | H8 | 108.509 | |
H7 | C1 | H8 | 108.482 | H9 | C2 | H10 | 107.685 |