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 | -212.705707 |
Energy at 298.15K | -212.718432 |
HF Energy | -212.219376 |
Nuclear repulsion energy | 186.252269 |
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' | 3490 | 3316 | 1.76 | |||
2 | A' | 3164 | 3006 | 50.56 | |||
3 | A' | 3138 | 2982 | 69.83 | |||
4 | A' | 3083 | 2929 | 54.34 | |||
5 | A' | 3060 | 2907 | 13.48 | |||
6 | A' | 2950 | 2803 | 171.83 | |||
7 | A' | 1602 | 1522 | 0.13 | |||
8 | A' | 1575 | 1497 | 2.98 | |||
9 | A' | 1566 | 1487 | 12.31 | |||
10 | A' | 1483 | 1409 | 4.43 | |||
11 | A' | 1464 | 1391 | 0.05 | |||
12 | A' | 1346 | 1279 | 2.18 | |||
13 | A' | 1285 | 1221 | 3.78 | |||
14 | A' | 1198 | 1138 | 9.19 | |||
15 | A' | 1077 | 1023 | 3.17 | |||
16 | A' | 922 | 876 | 6.42 | |||
17 | A' | 856 | 814 | 1.29 | |||
18 | A' | 724 | 688 | 114.23 | |||
19 | A' | 429 | 408 | 0.46 | |||
20 | A' | 264 | 251 | 1.58 | |||
21 | A' | 187 | 177 | 1.48 | |||
22 | A' | 103 | 98 | 1.93 | |||
23 | A" | 3164 | 3006 | 7.39 | |||
24 | A" | 3138 | 2982 | 20.60 | |||
25 | A" | 3081 | 2927 | 0.70 | |||
26 | A" | 3060 | 2907 | 31.33 | |||
27 | A" | 2947 | 2800 | 10.51 | |||
28 | A" | 1593 | 1513 | 1.57 | |||
29 | A" | 1575 | 1497 | 0.64 | |||
30 | A" | 1569 | 1491 | 7.77 | |||
31 | A" | 1535 | 1459 | 18.50 | |||
32 | A" | 1480 | 1406 | 11.15 | |||
33 | A" | 1412 | 1342 | 28.52 | |||
34 | A" | 1331 | 1265 | 3.75 | |||
35 | A" | 1174 | 1116 | 21.47 | |||
36 | A" | 1163 | 1105 | 40.71 | |||
37 | A" | 1101 | 1046 | 1.38 | |||
38 | A" | 965 | 917 | 0.85 | |||
39 | A" | 847 | 805 | 0.50 | |||
40 | A" | 433 | 412 | 0.63 | |||
41 | A" | 263 | 250 | 0.84 | |||
42 | A" | 110 | 104 | 1.58 |
A | B | C |
---|---|---|
0.57421 | 0.06834 | 0.06429 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.016 | -0.264 | 0.000 |
C2 | 0.016 | 0.533 | 1.249 |
C3 | 0.016 | 0.533 | -1.249 |
C4 | 0.016 | -0.388 | 2.481 |
C5 | 0.016 | -0.388 | -2.481 |
H6 | -0.745 | -0.950 | 0.000 |
H7 | -0.843 | 1.237 | 1.304 |
H8 | 0.928 | 1.148 | 1.241 |
H9 | -0.843 | 1.237 | -1.304 |
H10 | 0.928 | 1.148 | -1.241 |
H11 | 0.066 | 0.200 | 3.408 |
H12 | -0.901 | -0.995 | 2.515 |
H13 | 0.878 | -1.064 | 2.440 |
H14 | 0.066 | 0.200 | -3.408 |
H15 | -0.901 | -0.995 | -2.515 |
H16 | 0.878 | -1.064 | -2.440 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4817 | 1.4817 | 2.4836 | 2.4836 | 1.0234 | 2.1656 | 2.0902 | 2.1656 | 2.0902 | 3.4396 | 2.7747 | 2.7082 | 3.4396 | 2.7747 | 2.7082 | C2 | 1.4817 | 2.4971 | 1.5382 | 3.8411 | 2.0822 | 1.1111 | 1.1003 | 2.7829 | 2.7221 | 2.1854 | 2.1865 | 2.1712 | 4.6685 | 4.1642 | 4.1106 | C3 | 1.4817 | 2.4971 | 3.8411 | 1.5382 | 2.0822 | 2.7829 | 2.7221 | 1.1111 | 1.1003 | 4.6685 | 4.1642 | 4.1106 | 2.1854 | 2.1865 | 2.1712 | C4 | 2.4836 | 1.5382 | 3.8411 | 4.9612 | 2.6546 | 2.1820 | 2.1742 | 4.2066 | 4.1284 | 1.0988 | 1.1002 | 1.0969 | 5.9178 | 5.1152 | 5.0407 | C5 | 2.4836 | 3.8411 | 1.5382 | 4.9612 | 2.6546 | 4.2066 | 4.1284 | 2.1820 | 2.1742 | 5.9178 | 5.1152 | 5.0407 | 1.0988 | 1.1002 | 1.0969 | H6 | 1.0234 | 2.0822 | 2.0822 | 2.6546 | 2.6546 | 2.5474 | 2.9562 | 2.5474 | 2.9562 | 3.6866 | 2.5203 | 2.9321 | 3.6866 | 2.5203 | 2.9321 | H7 | 2.1656 | 1.1111 | 2.7829 | 2.1820 | 4.2066 | 2.5474 | 1.7739 | 2.6071 | 3.1014 | 2.5158 | 2.5404 | 3.0897 | 4.9089 | 4.4235 | 4.7187 | H8 | 2.0902 | 1.1003 | 2.7221 | 2.1742 | 4.1284 | 2.9562 | 1.7739 | 3.1014 | 2.4825 | 2.5171 | 3.0923 | 2.5166 | 4.8224 | 4.6957 | 4.2948 | H9 | 2.1656 | 2.7829 | 1.1111 | 4.2066 | 2.1820 | 2.5474 | 2.6071 | 3.1014 | 1.7739 | 4.9089 | 4.4235 | 4.7187 | 2.5158 | 2.5404 | 3.0897 | H10 | 2.0902 | 2.7221 | 1.1003 | 4.1284 | 2.1742 | 2.9562 | 3.1014 | 2.4825 | 1.7739 | 4.8224 | 4.6957 | 4.2948 | 2.5171 | 3.0923 | 2.5166 | H11 | 3.4396 | 2.1854 | 4.6685 | 1.0988 | 5.9178 | 3.6866 | 2.5158 | 2.5171 | 4.9089 | 4.8224 | 1.7778 | 1.7873 | 6.8155 | 6.1190 | 6.0372 | H12 | 2.7747 | 2.1865 | 4.1642 | 1.1002 | 5.1152 | 2.5203 | 2.5404 | 3.0923 | 4.4235 | 4.6957 | 1.7778 | 1.7818 | 6.1190 | 5.0300 | 5.2646 | H13 | 2.7082 | 2.1712 | 4.1106 | 1.0969 | 5.0407 | 2.9321 | 3.0897 | 2.5166 | 4.7187 | 4.2948 | 1.7873 | 1.7818 | 6.0372 | 5.2646 | 4.8790 | H14 | 3.4396 | 4.6685 | 2.1854 | 5.9178 | 1.0988 | 3.6866 | 4.9089 | 4.8224 | 2.5158 | 2.5171 | 6.8155 | 6.1190 | 6.0372 | 1.7778 | 1.7873 | H15 | 2.7747 | 4.1642 | 2.1865 | 5.1152 | 1.1002 | 2.5203 | 4.4235 | 4.6957 | 2.5404 | 3.0923 | 6.1190 | 5.0300 | 5.2646 | 1.7778 | 1.7818 | H16 | 2.7082 | 4.1106 | 2.1712 | 5.0407 | 1.0969 | 2.9321 | 4.7187 | 4.2948 | 3.0897 | 2.5166 | 6.0372 | 5.2646 | 4.8790 | 1.7873 | 1.7818 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 110.645 | N1 | C2 | H7 | 112.499 | |
N1 | C2 | H8 | 107.181 | N1 | C3 | C5 | 110.645 | |
N1 | C3 | H9 | 112.499 | N1 | C3 | H10 | 107.181 | |
C2 | N1 | C3 | 114.844 | C2 | N1 | H6 | 111.128 | |
C2 | C4 | H11 | 110.842 | C2 | C4 | H12 | 110.841 | |
C2 | C4 | H13 | 109.834 | C3 | N1 | H6 | 111.128 | |
C3 | C5 | H14 | 110.842 | C3 | C5 | H15 | 110.841 | |
C3 | C5 | H16 | 109.834 | C4 | C2 | H7 | 109.843 | |
C4 | C2 | H8 | 109.871 | C5 | C3 | H8 | 150.214 | |
C5 | C3 | H10 | 109.871 | H7 | C2 | H8 | 106.672 | |
H9 | C3 | H10 | 106.672 | H11 | C4 | H12 | 107.895 | |
H11 | C4 | H13 | 108.976 | H12 | C4 | H13 | 108.383 | |
H14 | C5 | H15 | 107.895 | H14 | C5 | H16 | 108.976 | |
H15 | C5 | H16 | 108.383 |