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 | -286.693877 |
Energy at 298.15K | -286.701747 |
HF Energy | -285.728595 |
Nuclear repulsion energy | 270.715791 |
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' | 3543 | 3374 | 6.74 | |||
2 | A' | 3221 | 3068 | 16.88 | |||
3 | A' | 3198 | 3046 | 3.62 | |||
4 | A' | 3182 | 3030 | 14.71 | |||
5 | A' | 1726 | 1643 | 104.44 | |||
6 | A' | 1701 | 1620 | 21.12 | |||
7 | A' | 1573 | 1498 | 53.68 | |||
8 | A' | 1327 | 1264 | 34.91 | |||
9 | A' | 1230 | 1172 | 4.41 | |||
10 | A' | 1071 | 1020 | 2.09 | |||
11 | A' | 1024 | 975 | 0.50 | |||
12 | A' | 904 | 861 | 3.16 | |||
13 | A' | 850 | 809 | 27.67 | |||
14 | A' | 834 | 795 | 0.26 | |||
15 | A' | 758 | 722 | 321.11 | |||
16 | A' | 717 | 683 | 92.44 | |||
17 | A' | 563 | 536 | 12.46 | |||
18 | A' | 540 | 514 | 1.66 | |||
19 | A' | 489 | 465 | 24.09 | |||
20 | A' | 222 | 212 | 5.01 | |||
21 | A" | 3640 | 3466 | 5.59 | |||
22 | A" | 3204 | 3051 | 39.53 | |||
23 | A" | 3183 | 3031 | 3.52 | |||
24 | A" | 1686 | 1606 | 3.13 | |||
25 | A" | 1538 | 1465 | 4.29 | |||
26 | A" | 1390 | 1324 | 0.09 | |||
27 | A" | 1336 | 1272 | 9.46 | |||
28 | A" | 1204 | 1147 | 2.14 | |||
29 | A" | 1167 | 1112 | 5.41 | |||
30 | A" | 1100 | 1048 | 2.02 | |||
31 | A" | 908 | 865 | 0.01 | |||
32 | A" | 813 | 774 | 0.20 | |||
33 | A" | 639 | 609 | 0.19 | |||
34 | A" | 405 | 385 | 0.45 | |||
35 | A" | 384 | 365 | 0.38 | |||
36 | A" | 242 | 230 | 29.23 |
A | B | C |
---|---|---|
0.18687 | 0.08615 | 0.05909 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.002 | 0.935 | 0.000 |
C2 | 0.006 | 0.223 | 1.209 |
C3 | 0.006 | -1.172 | 1.204 |
C4 | 0.007 | -1.881 | 0.000 |
C5 | 0.006 | -1.172 | -1.204 |
C6 | 0.006 | 0.223 | -1.209 |
N7 | 0.067 | 2.344 | 0.000 |
H8 | 0.012 | 0.767 | 2.154 |
H9 | 0.008 | -1.708 | 2.152 |
H10 | 0.007 | -2.970 | 0.000 |
H11 | 0.008 | -1.708 | -2.152 |
H12 | 0.012 | 0.767 | -2.154 |
H13 | -0.348 | 2.759 | -0.829 |
H14 | -0.348 | 2.759 | 0.829 |
C1 | C2 | C3 | C4 | C5 | C6 | N7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4028 | 2.4267 | 2.8163 | 2.4267 | 1.4028 | 1.4108 | 2.1603 | 3.4086 | 3.9046 | 3.4086 | 2.1603 | 2.0336 | 2.0336 | C2 | 1.4028 | 1.3950 | 2.4265 | 2.7866 | 2.4172 | 2.4422 | 1.0905 | 2.1492 | 3.4136 | 3.8761 | 3.4060 | 3.2730 | 2.5890 | C3 | 2.4267 | 1.3950 | 1.3971 | 2.4075 | 2.7866 | 3.7170 | 2.1592 | 1.0895 | 2.1633 | 3.3985 | 3.8771 | 4.4402 | 3.9651 | C4 | 2.8163 | 2.4265 | 1.3971 | 1.3971 | 2.4265 | 4.2258 | 3.4134 | 2.1592 | 1.0884 | 2.1592 | 3.4134 | 4.7275 | 4.7275 | C5 | 2.4267 | 2.7866 | 2.4075 | 1.3971 | 1.3950 | 3.7170 | 3.8771 | 3.3985 | 2.1633 | 1.0895 | 2.1592 | 3.9651 | 4.4402 | C6 | 1.4028 | 2.4172 | 2.7866 | 2.4265 | 1.3950 | 2.4422 | 3.4060 | 3.8761 | 3.4136 | 2.1492 | 1.0905 | 2.5890 | 3.2730 | N7 | 1.4108 | 2.4422 | 3.7170 | 4.2258 | 3.7170 | 2.4422 | 2.6700 | 4.5887 | 5.3141 | 4.5887 | 2.6700 | 1.0161 | 1.0161 | H8 | 2.1603 | 1.0905 | 2.1592 | 3.4134 | 3.8771 | 3.4060 | 2.6700 | 2.4750 | 4.3127 | 4.9666 | 4.3073 | 3.6053 | 2.4193 | H9 | 3.4086 | 2.1492 | 1.0895 | 2.1592 | 3.3985 | 3.8761 | 4.5887 | 2.4750 | 2.4947 | 4.3045 | 4.9666 | 5.3829 | 4.6728 | H10 | 3.9046 | 3.4136 | 2.1633 | 1.0884 | 2.1633 | 3.4136 | 5.3141 | 4.3127 | 2.4947 | 2.4947 | 4.3127 | 5.7995 | 5.7995 | H11 | 3.4086 | 3.8761 | 3.3985 | 2.1592 | 1.0895 | 2.1492 | 4.5887 | 4.9666 | 4.3045 | 2.4947 | 2.4750 | 4.6728 | 5.3829 | H12 | 2.1603 | 3.4060 | 3.8771 | 3.4134 | 2.1592 | 1.0905 | 2.6700 | 4.3073 | 4.9666 | 4.3127 | 2.4750 | 2.4193 | 3.6053 | H13 | 2.0336 | 3.2730 | 4.4402 | 4.7275 | 3.9651 | 2.5890 | 1.0161 | 3.6053 | 5.3829 | 5.7995 | 4.6728 | 2.4193 | 1.6589 | H14 | 2.0336 | 2.5890 | 3.9651 | 4.7275 | 4.4402 | 3.2730 | 1.0161 | 2.4193 | 4.6728 | 5.7995 | 5.3829 | 3.6053 | 1.6589 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.307 | C1 | C2 | H8 | 119.566 | |
C1 | C6 | C5 | 120.307 | C1 | C6 | H12 | 119.566 | |
C1 | N7 | H13 | 112.835 | C1 | N7 | H14 | 112.835 | |
C2 | C1 | C6 | 118.981 | C2 | C1 | N7 | 120.447 | |
C2 | C3 | C4 | 120.705 | C2 | C3 | H9 | 119.272 | |
C3 | C2 | H8 | 120.127 | C3 | C4 | C5 | 118.992 | |
C3 | C4 | H10 | 120.504 | C4 | C3 | H9 | 120.024 | |
C4 | C5 | C6 | 120.705 | C4 | C5 | H11 | 120.024 | |
C5 | C4 | H10 | 120.504 | C5 | C6 | H12 | 120.127 | |
C6 | C1 | N7 | 120.447 | C6 | C5 | H11 | 119.272 | |
H13 | N7 | H14 | 109.426 |
Electronic state