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 | -134.727228 |
Energy at 298.15K | -134.735477 |
HF Energy | -134.250363 |
Nuclear repulsion energy | 83.989479 |
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' | 3546 | 3370 | 0.12 | |||
2 | A' | 3186 | 3028 | 32.70 | |||
3 | A' | 3129 | 2974 | 59.65 | |||
4 | A' | 3009 | 2859 | 118.34 | |||
5 | A' | 1521 | 1446 | 1.15 | |||
6 | A' | 1501 | 1426 | 10.89 | |||
7 | A' | 1472 | 1399 | 0.86 | |||
8 | A' | 1280 | 1216 | 0.48 | |||
9 | A' | 1202 | 1142 | 10.81 | |||
10 | A' | 977 | 928 | 1.93 | |||
11 | A' | 841 | 799 | 104.22 | |||
12 | A' | 393 | 373 | 4.04 | |||
13 | A' | 289 | 275 | 2.36 | |||
14 | A" | 3186 | 3028 | 19.76 | |||
15 | A" | 3132 | 2976 | 19.11 | |||
16 | A" | 3006 | 2857 | 46.68 | |||
17 | A" | 1522 | 1446 | 11.30 | |||
18 | A" | 1488 | 1414 | 5.46 | |||
19 | A" | 1477 | 1403 | 4.90 | |||
20 | A" | 1441 | 1369 | 3.92 | |||
21 | A" | 1210 | 1150 | 26.86 | |||
22 | A" | 1107 | 1052 | 0.67 | |||
23 | A" | 1035 | 984 | 6.58 | |||
24 | A" | 244 | 232 | 0.14 |
A | B | C |
---|---|---|
1.12683 | 0.31432 | 0.27650 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.028 | 0.601 | 0.000 |
H2 | -0.830 | 1.155 | 0.000 |
C3 | 0.028 | -0.224 | 1.202 |
C4 | 0.028 | -0.224 | -1.202 |
H5 | -0.792 | -0.974 | 1.241 |
H6 | -0.792 | -0.974 | -1.241 |
H7 | 0.981 | -0.776 | 1.262 |
H8 | 0.981 | -0.776 | -1.262 |
H9 | -0.044 | 0.415 | 2.095 |
H10 | -0.044 | 0.415 | -2.095 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0220 | 1.4578 | 1.4578 | 2.1665 | 2.1665 | 2.0965 | 2.0965 | 2.1040 | 2.1040 | H2 | 1.0220 | 2.0210 | 2.0210 | 2.4647 | 2.4647 | 2.9330 | 2.9330 | 2.3565 | 2.3565 | C3 | 1.4578 | 2.0210 | 2.4036 | 1.1121 | 2.6837 | 1.1025 | 2.6984 | 1.1008 | 3.3587 | C4 | 1.4578 | 2.0210 | 2.4036 | 2.6837 | 1.1121 | 2.6984 | 1.1025 | 3.3587 | 1.1008 | H5 | 2.1665 | 2.4647 | 1.1121 | 2.6837 | 2.4818 | 1.7844 | 3.0737 | 1.7944 | 3.6901 | H6 | 2.1665 | 2.4647 | 2.6837 | 1.1121 | 2.4818 | 3.0737 | 1.7844 | 3.6901 | 1.7944 | H7 | 2.0965 | 2.9330 | 1.1025 | 2.6984 | 1.7844 | 3.0737 | 2.5237 | 1.7785 | 3.7061 | H8 | 2.0965 | 2.9330 | 2.6984 | 1.1025 | 3.0737 | 1.7844 | 2.5237 | 3.7061 | 1.7785 | H9 | 2.1040 | 2.3565 | 1.1008 | 3.3587 | 1.7944 | 3.6901 | 1.7785 | 3.7061 | 4.1892 | H10 | 2.1040 | 2.3565 | 3.3587 | 1.1008 | 3.6901 | 1.7944 | 3.7061 | 1.7785 | 4.1892 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | H5 | 114.246 | N1 | C3 | H7 | 109.150 | |
N1 | C3 | H9 | 109.853 | N1 | C4 | H6 | 114.246 | |
N1 | C4 | H8 | 109.150 | N1 | C4 | H10 | 109.853 | |
H2 | N1 | C3 | 107.876 | H2 | N1 | C4 | 107.876 | |
C3 | N1 | C4 | 111.047 | H5 | C3 | H7 | 107.361 | |
H5 | C3 | H9 | 108.363 | H6 | C4 | H8 | 107.361 | |
H6 | C4 | H10 | 108.363 | H7 | C3 | H9 | 107.645 | |
H8 | C4 | H10 | 107.645 |
Electronic state