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 | -210.773322 |
Energy at 298.15K | -210.780553 |
HF Energy | -210.016305 |
Nuclear repulsion energy | 153.064160 |
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' | 3167 | 3070 | 21.86 | |||
2 | A' | 3089 | 2994 | 21.63 | |||
3 | A' | 3078 | 2983 | 0.50 | |||
4 | A' | 3065 | 2971 | 19.41 | |||
5 | A' | 2169 | 2102 | 0.04 | |||
6 | A' | 1497 | 1451 | 6.67 | |||
7 | A' | 1484 | 1438 | 0.95 | |||
8 | A' | 1460 | 1415 | 3.00 | |||
9 | A' | 1402 | 1358 | 2.07 | |||
10 | A' | 1373 | 1331 | 1.84 | |||
11 | A' | 1285 | 1245 | 2.53 | |||
12 | A' | 1119 | 1085 | 1.81 | |||
13 | A' | 1077 | 1044 | 0.14 | |||
14 | A' | 970 | 940 | 1.56 | |||
15 | A' | 883 | 856 | 1.63 | |||
16 | A' | 518 | 502 | 0.49 | |||
17 | A' | 343 | 332 | 0.02 | |||
18 | A' | 159 | 154 | 6.01 | |||
19 | A" | 3161 | 3063 | 39.68 | |||
20 | A" | 3144 | 3047 | 0.02 | |||
21 | A" | 3127 | 3031 | 0.01 | |||
22 | A" | 1493 | 1447 | 7.39 | |||
23 | A" | 1321 | 1281 | 0.04 | |||
24 | A" | 1253 | 1214 | 0.02 | |||
25 | A" | 1122 | 1087 | 0.00 | |||
26 | A" | 867 | 840 | 0.20 | |||
27 | A" | 741 | 718 | 2.39 | |||
28 | A" | 365 | 354 | 0.33 | |||
29 | A" | 246 | 238 | 0.01 | |||
30 | A" | 99 | 96 | 4.25 |
A | B | C |
---|---|---|
0.78079 | 0.07479 | 0.07100 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.636 | 0.310 | 0.000 |
C2 | -1.462 | 0.477 | 0.000 |
C3 | 0.000 | 0.641 | 0.000 |
C4 | 0.733 | -0.712 | 0.000 |
C5 | 2.250 | -0.516 | 0.000 |
H6 | 0.284 | 1.229 | 0.887 |
H7 | 0.284 | 1.229 | -0.887 |
H8 | 0.420 | -1.288 | 0.885 |
H9 | 0.420 | -1.288 | -0.885 |
H10 | 2.772 | -1.483 | 0.000 |
H11 | 2.575 | 0.044 | 0.891 |
H12 | 2.575 | 0.044 | -0.891 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1858 | 2.6570 | 3.5208 | 4.9558 | 3.1876 | 3.1876 | 3.5612 | 3.5612 | 5.6983 | 5.2941 | 5.2941 | C2 | 1.1858 | 1.4715 | 2.4965 | 3.8429 | 2.0984 | 2.0984 | 2.7283 | 2.7283 | 4.6663 | 4.1575 | 4.1575 | C3 | 2.6570 | 1.4715 | 1.5391 | 2.5301 | 1.1017 | 1.1017 | 2.1638 | 2.1638 | 3.4927 | 2.7899 | 2.7899 | C4 | 3.5208 | 2.4965 | 1.5391 | 1.5302 | 2.1811 | 2.1811 | 1.1010 | 1.1010 | 2.1805 | 2.1821 | 2.1821 | C5 | 4.9558 | 3.8429 | 2.5301 | 1.5302 | 2.7743 | 2.7743 | 2.1743 | 2.1743 | 1.0995 | 1.1012 | 1.1012 | H6 | 3.1876 | 2.0984 | 1.1017 | 2.1811 | 2.7743 | 1.7748 | 2.5208 | 3.0815 | 3.7861 | 2.5796 | 3.1332 | H7 | 3.1876 | 2.0984 | 1.1017 | 2.1811 | 2.7743 | 1.7748 | 3.0815 | 2.5208 | 3.7861 | 3.1332 | 2.5796 | H8 | 3.5612 | 2.7283 | 2.1638 | 1.1010 | 2.1743 | 2.5208 | 3.0815 | 1.7700 | 2.5204 | 2.5335 | 3.0939 | H9 | 3.5612 | 2.7283 | 2.1638 | 1.1010 | 2.1743 | 3.0815 | 2.5208 | 1.7700 | 2.5204 | 3.0939 | 2.5335 | H10 | 5.6983 | 4.6663 | 3.4927 | 2.1805 | 1.0995 | 3.7861 | 3.7861 | 2.5204 | 2.5204 | 1.7790 | 1.7790 | H11 | 5.2941 | 4.1575 | 2.7899 | 2.1821 | 1.1012 | 2.5796 | 3.1332 | 2.5335 | 3.0939 | 1.7790 | 1.7817 | H12 | 5.2941 | 4.1575 | 2.7899 | 2.1821 | 1.1012 | 3.1332 | 2.5796 | 3.0939 | 2.5335 | 1.7790 | 1.7817 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.321 | C2 | C3 | C4 | 112.024 | |
C2 | C3 | H6 | 108.411 | C2 | C3 | H7 | 108.411 | |
C3 | C4 | C5 | 111.046 | C3 | C4 | H8 | 108.961 | |
C3 | C4 | H9 | 108.961 | C4 | C3 | H6 | 110.270 | |
C4 | C3 | H7 | 110.270 | C4 | C5 | H10 | 110.970 | |
C4 | C5 | H11 | 110.995 | C4 | C5 | H12 | 110.995 | |
C5 | C4 | H8 | 110.388 | C5 | C4 | H9 | 110.388 | |
H6 | C3 | H7 | 107.311 | H8 | C4 | H9 | 106.991 | |
H10 | C5 | H11 | 107.877 | H10 | C5 | H12 | 107.877 | |
H11 | C5 | H12 | 107.989 |