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 | -210.413928 |
Energy at 298.15K | -210.425199 |
HF Energy | -209.944250 |
Nuclear repulsion energy | 185.897442 |
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' | 3409 | 3243 | 3.32 | |||
2 | A' | 3222 | 3065 | 24.54 | |||
3 | A' | 3181 | 3026 | 20.28 | |||
4 | A' | 3143 | 2990 | 26.73 | |||
5 | A' | 3117 | 2965 | 17.76 | |||
6 | A' | 3038 | 2890 | 78.37 | |||
7 | A' | 1748 | 1663 | 14.21 | |||
8 | A' | 1584 | 1507 | 4.07 | |||
9 | A' | 1564 | 1488 | 3.33 | |||
10 | A' | 1424 | 1354 | 16.27 | |||
11 | A' | 1322 | 1258 | 10.33 | |||
12 | A' | 1272 | 1210 | 0.66 | |||
13 | A' | 1167 | 1110 | 1.81 | |||
14 | A' | 1083 | 1031 | 13.36 | |||
15 | A' | 947 | 901 | 9.90 | |||
16 | A' | 926 | 881 | 0.30 | |||
17 | A' | 861 | 819 | 5.14 | |||
18 | A' | 794 | 755 | 145.29 | |||
19 | A' | 675 | 642 | 6.58 | |||
20 | A' | 412 | 392 | 4.32 | |||
21 | A' | 225 | 214 | 2.95 | |||
22 | A" | 3511 | 3340 | 0.67 | |||
23 | A" | 3183 | 3028 | 12.63 | |||
24 | A" | 3112 | 2961 | 41.10 | |||
25 | A" | 1560 | 1484 | 1.76 | |||
26 | A" | 1379 | 1311 | 0.01 | |||
27 | A" | 1338 | 1273 | 1.48 | |||
28 | A" | 1309 | 1245 | 0.10 | |||
29 | A" | 1253 | 1192 | 0.61 | |||
30 | A" | 1196 | 1138 | 1.58 | |||
31 | A" | 1087 | 1034 | 0.01 | |||
32 | A" | 908 | 863 | 3.06 | |||
33 | A" | 902 | 858 | 0.57 | |||
34 | A" | 791 | 753 | 0.26 | |||
35 | A" | 395 | 376 | 12.75 | |||
36 | A" | 303 | 289 | 39.11 |
A | B | C |
---|---|---|
0.26211 | 0.15960 | 0.13482 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.503 | 0.663 | 0.000 |
H2 | -1.919 | 1.086 | 0.835 |
H3 | -1.919 | 1.086 | -0.835 |
C4 | 0.561 | -0.148 | -1.095 |
H5 | -0.044 | -0.296 | -1.992 |
H6 | 1.584 | 0.141 | -1.355 |
C7 | 0.561 | -0.148 | 1.095 |
H8 | -0.044 | -0.296 | 1.992 |
H9 | 1.584 | 0.141 | 1.355 |
C10 | -0.024 | 0.822 | 0.000 |
H11 | 0.344 | 1.857 | 0.000 |
C12 | 0.561 | -1.287 | 0.000 |
H13 | 1.390 | -1.996 | 0.000 |
H14 | -0.404 | -1.793 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0249 | 1.0249 | 2.4725 | 2.6486 | 3.4108 | 2.4725 | 2.6486 | 3.4108 | 1.4874 | 2.2001 | 2.8385 | 3.9288 | 2.6907 | H2 | 1.0249 | 1.6709 | 3.3760 | 3.6633 | 4.2378 | 2.7819 | 2.6006 | 3.6650 | 2.0880 | 2.5332 | 3.5321 | 4.5983 | 3.3592 | H3 | 1.0249 | 1.6709 | 2.7819 | 2.6006 | 3.6650 | 3.3760 | 3.6633 | 4.2378 | 2.0880 | 2.5332 | 3.5321 | 4.5983 | 3.3592 | C4 | 2.4725 | 3.3760 | 2.7819 | 1.0918 | 1.0944 | 2.1894 | 3.1486 | 2.6701 | 1.5749 | 2.2950 | 1.5795 | 2.3025 | 2.1991 | H5 | 2.6486 | 3.6633 | 2.6006 | 1.0918 | 1.8015 | 3.1486 | 3.9837 | 3.7468 | 2.2839 | 2.9588 | 2.3053 | 2.9855 | 2.5179 | H6 | 3.4108 | 4.2378 | 3.6650 | 1.0944 | 1.8015 | 2.6701 | 3.7468 | 2.7093 | 2.2097 | 2.5133 | 2.2181 | 2.5379 | 3.0867 | C7 | 2.4725 | 2.7819 | 3.3760 | 2.1894 | 3.1486 | 2.6701 | 1.0918 | 1.0944 | 1.5749 | 2.2950 | 1.5795 | 2.3025 | 2.1991 | H8 | 2.6486 | 2.6006 | 3.6633 | 3.1486 | 3.9837 | 3.7468 | 1.0918 | 1.8015 | 2.2839 | 2.9588 | 2.3053 | 2.9855 | 2.5179 | H9 | 3.4108 | 3.6650 | 4.2378 | 2.6701 | 3.7468 | 2.7093 | 1.0944 | 1.8015 | 2.2097 | 2.5133 | 2.2181 | 2.5379 | 3.0867 | C10 | 1.4874 | 2.0880 | 2.0880 | 1.5749 | 2.2839 | 2.2097 | 1.5749 | 2.2839 | 2.2097 | 1.0994 | 2.1877 | 3.1524 | 2.6424 | H11 | 2.2001 | 2.5332 | 2.5332 | 2.2950 | 2.9588 | 2.5133 | 2.2950 | 2.9588 | 2.5133 | 1.0994 | 3.1515 | 3.9929 | 3.7267 | C12 | 2.8385 | 3.5321 | 3.5321 | 1.5795 | 2.3053 | 2.2181 | 1.5795 | 2.3053 | 2.2181 | 2.1877 | 3.1515 | 1.0912 | 1.0895 | H13 | 3.9288 | 4.5983 | 4.5983 | 2.3025 | 2.9855 | 2.5379 | 2.3025 | 2.9855 | 2.5379 | 3.1524 | 3.9929 | 1.0912 | 1.8047 | H14 | 2.6907 | 3.3592 | 3.3592 | 2.1991 | 2.5179 | 3.0867 | 2.1991 | 2.5179 | 3.0867 | 2.6424 | 3.7267 | 1.0895 | 1.8047 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 107.654 | N1 | C10 | C7 | 107.654 | |
N1 | C10 | H11 | 115.713 | H2 | N1 | H3 | 109.204 | |
H2 | N1 | C10 | 111.084 | H3 | N1 | C10 | 111.084 | |
C4 | C10 | C7 | 88.073 | C4 | C10 | H11 | 117.109 | |
C4 | C12 | C7 | 87.749 | C4 | C12 | H13 | 117.957 | |
C4 | C12 | H14 | 109.594 | H5 | C4 | H6 | 110.981 | |
H5 | C4 | C10 | 116.681 | H5 | C4 | C12 | 118.162 | |
H6 | C4 | C10 | 110.454 | H6 | C4 | C12 | 110.796 | |
C7 | C10 | H11 | 117.109 | C7 | C12 | H13 | 117.957 | |
C7 | C12 | H14 | 109.594 | H8 | C7 | H9 | 110.981 | |
H8 | C7 | C10 | 116.681 | H8 | C7 | C12 | 118.162 | |
H9 | C7 | C10 | 110.454 | H9 | C7 | C12 | 110.796 | |
C10 | C4 | C12 | 87.824 | C10 | C7 | C12 | 87.824 | |
H13 | C12 | H14 | 111.709 |
Electronic state