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 | -45.586153 |
Energy at 298.15K | -45.593793 |
HF Energy | -44.790986 |
Nuclear repulsion energy | 116.491530 |
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 | 3667 | 3482 | 63.02 | |||
2 | A | 3303 | 3135 | 3.84 | |||
3 | A | 3274 | 3108 | 4.16 | |||
4 | A | 3216 | 3053 | 7.10 | |||
5 | A | 3172 | 3012 | 23.96 | |||
6 | A | 3088 | 2932 | 36.50 | |||
7 | A | 1585 | 1505 | 26.38 | |||
8 | A | 1534 | 1456 | 1.70 | |||
9 | A | 1516 | 1440 | 4.29 | |||
10 | A | 1507 | 1430 | 11.50 | |||
11 | A | 1458 | 1384 | 46.54 | |||
12 | A | 1441 | 1368 | 2.63 | |||
13 | A | 1406 | 1335 | 0.65 | |||
14 | A | 1288 | 1223 | 18.10 | |||
15 | A | 1204 | 1143 | 2.92 | |||
16 | A | 1127 | 1070 | 19.06 | |||
17 | A | 1113 | 1057 | 11.70 | |||
18 | A | 1071 | 1016 | 0.51 | |||
19 | A | 1007 | 956 | 9.07 | |||
20 | A | 963 | 915 | 3.34 | |||
21 | A | 903 | 857 | 3.27 | |||
22 | A | 818 | 777 | 38.64 | |||
23 | A | 706 | 670 | 69.43 | |||
24 | A | 676 | 642 | 0.19 | |||
25 | A | 673 | 639 | 1.19 | |||
26 | A | 635 | 603 | 32.08 | |||
27 | A | 550 | 522 | 57.65 | |||
28 | A | 338 | 321 | 5.10 | |||
29 | A | 251 | 238 | 7.31 | |||
30 | A | 52 | 49 | 0.33 |
A | B | C |
---|---|---|
0.28711 | 0.11742 | 0.08469 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.109 | -0.043 | 0.000 |
H2 | -2.496 | 0.474 | -0.897 |
H3 | -2.482 | -1.079 | -0.001 |
H4 | -2.496 | 0.473 | 0.897 |
N5 | 0.195 | 1.044 | -0.000 |
H6 | -0.135 | 2.008 | 0.000 |
C7 | -0.595 | -0.092 | -0.000 |
N8 | 0.158 | -1.203 | -0.000 |
C9 | 1.475 | -0.757 | 0.000 |
H10 | 2.309 | -1.458 | 0.000 |
C11 | 1.527 | 0.646 | 0.000 |
H12 | 2.349 | 1.361 | -0.000 |
C1 | H2 | H3 | H4 | N5 | H6 | C7 | N8 | C9 | H10 | C11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1052 | 1.1013 | 1.1052 | 2.5470 | 2.8459 | 1.5144 | 2.5468 | 3.6544 | 4.6398 | 3.7008 | 4.6736 | H2 | 1.1052 | 1.7932 | 1.7943 | 2.8930 | 2.9545 | 2.1766 | 3.2654 | 4.2532 | 5.2568 | 4.1255 | 5.0063 | H3 | 1.1013 | 1.7932 | 1.7932 | 3.4163 | 3.8774 | 2.1294 | 2.6432 | 3.9704 | 4.8068 | 4.3647 | 5.4122 | H4 | 1.1052 | 1.7943 | 1.7932 | 2.8934 | 2.9552 | 2.1767 | 3.2651 | 4.2530 | 5.2565 | 4.1257 | 5.0068 | N5 | 2.5470 | 2.8930 | 3.4163 | 2.8934 | 1.0190 | 1.3834 | 2.2473 | 2.2091 | 3.2760 | 1.3902 | 2.1773 | H6 | 2.8459 | 2.9545 | 3.8774 | 2.9552 | 1.0190 | 2.1494 | 3.2243 | 3.1991 | 4.2415 | 2.1485 | 2.5668 | C7 | 1.5144 | 2.1766 | 2.1294 | 2.1767 | 1.3834 | 2.1494 | 1.3427 | 2.1745 | 3.2103 | 2.2472 | 3.2832 | N8 | 2.5468 | 3.2654 | 2.6432 | 3.2651 | 2.2473 | 3.2243 | 1.3427 | 1.3907 | 2.1666 | 2.3013 | 3.3729 | C9 | 3.6544 | 4.2532 | 3.9704 | 4.2530 | 2.2091 | 3.1991 | 2.1745 | 1.3907 | 1.0904 | 1.4041 | 2.2910 | H10 | 4.6398 | 5.2568 | 4.8068 | 5.2565 | 3.2760 | 4.2415 | 3.2103 | 2.1666 | 1.0904 | 2.2457 | 2.8199 | C11 | 3.7008 | 4.1255 | 4.3647 | 4.1257 | 1.3902 | 2.1485 | 2.2472 | 2.3013 | 1.4041 | 2.2457 | 1.0891 | H12 | 4.6736 | 5.0063 | 5.4122 | 5.0068 | 2.1773 | 2.5668 | 3.2832 | 3.3729 | 2.2910 | 2.8199 | 1.0891 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C7 | N5 | 122.968 | C1 | C7 | N8 | 125.994 | |
H2 | C1 | H3 | 108.717 | H2 | C1 | H4 | 108.536 | |
H2 | C1 | C7 | 111.425 | H3 | C1 | H4 | 108.717 | |
H3 | C1 | C7 | 107.948 | H4 | C1 | C7 | 111.427 | |
N5 | C7 | N8 | 111.039 | N5 | C11 | C9 | 104.475 | |
N5 | C11 | H12 | 122.389 | H6 | N5 | C7 | 126.270 | |
H6 | N5 | C11 | 125.497 | C7 | N5 | C11 | 108.234 | |
C7 | N8 | C9 | 105.395 | N8 | C9 | H10 | 121.202 | |
N8 | C9 | C11 | 110.858 | C9 | C11 | H12 | 133.136 | |
H10 | C9 | C11 | 127.940 |