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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -209.817649 |
Energy at 298.15K | -209.812655 |
HF Energy | -208.807853 |
Nuclear repulsion energy | 162.277756 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3926 | 3699 | 83.69 | |||
2 | A1 | 3455 | 3255 | 0.12 | |||
3 | A1 | 3430 | 3232 | 10.20 | |||
4 | A1 | 1648 | 1553 | 15.63 | |||
5 | A1 | 1548 | 1459 | 7.24 | |||
6 | A1 | 1264 | 1191 | 2.67 | |||
7 | A1 | 1161 | 1094 | 25.90 | |||
8 | A1 | 1110 | 1046 | 25.89 | |||
9 | A1 | 968 | 912 | 0.75 | |||
10 | A2 | 1000 | 942 | 0.00 | |||
11 | A2 | 806 | 759 | 0.00 | |||
12 | A2 | 679 | 640 | 0.00 | |||
13 | B1 | 966 | 910 | 0.43 | |||
14 | B1 | 830 | 782 | 137.56 | |||
15 | B1 | 684 | 645 | 0.12 | |||
16 | B1 | 484 | 456 | 120.85 | |||
17 | B2 | 3449 | 3250 | 14.32 | |||
18 | B2 | 3417 | 3220 | 4.85 | |||
19 | B2 | 1744 | 1644 | 9.43 | |||
20 | B2 | 1595 | 1503 | 10.18 | |||
21 | B2 | 1437 | 1354 | 1.16 | |||
22 | B2 | 1253 | 1180 | 1.49 | |||
23 | B2 | 1166 | 1099 | 18.55 | |||
24 | B2 | 946 | 891 | 2.59 |
A | B | C |
---|---|---|
0.30599 | 0.30053 | 0.15162 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.119 |
H2 | 0.000 | 0.000 | 2.130 |
C3 | 0.000 | 1.124 | 0.333 |
C4 | 0.000 | -1.124 | 0.333 |
C5 | 0.000 | 0.708 | -0.984 |
C6 | 0.000 | -0.708 | -0.984 |
H7 | 0.000 | 2.113 | 0.770 |
H8 | 0.000 | -2.113 | 0.770 |
H9 | 0.000 | 1.357 | -1.849 |
H10 | 0.000 | -1.357 | -1.849 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0107 | 1.3716 | 1.3716 | 2.2189 | 2.2189 | 2.1415 | 2.1415 | 3.2638 | 3.2638 | H2 | 1.0107 | 2.1191 | 2.1191 | 3.1931 | 3.1931 | 2.5125 | 2.5125 | 4.2041 | 4.2041 | C3 | 1.3716 | 2.1191 | 2.2488 | 1.3815 | 2.2570 | 1.0807 | 3.2666 | 2.1952 | 3.3049 | C4 | 1.3716 | 2.1191 | 2.2488 | 2.2570 | 1.3815 | 3.2666 | 1.0807 | 3.3049 | 2.1952 | C5 | 2.2189 | 3.1931 | 1.3815 | 2.2570 | 1.4166 | 2.2471 | 3.3220 | 1.0817 | 2.2393 | C6 | 2.2189 | 3.1931 | 2.2570 | 1.3815 | 1.4166 | 3.3220 | 2.2471 | 2.2393 | 1.0817 | H7 | 2.1415 | 2.5125 | 1.0807 | 3.2666 | 2.2471 | 3.3220 | 4.2258 | 2.7265 | 4.3477 | H8 | 2.1415 | 2.5125 | 3.2666 | 1.0807 | 3.3220 | 2.2471 | 4.2258 | 4.3477 | 2.7265 | H9 | 3.2638 | 4.2041 | 2.1952 | 3.3049 | 1.0817 | 2.2393 | 2.7265 | 4.3477 | 2.7139 | H10 | 3.2638 | 4.2041 | 3.3049 | 2.1952 | 2.2393 | 1.0817 | 4.3477 | 2.7265 | 2.7139 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 108.186 | N1 | C3 | H7 | 121.097 | |
N1 | C4 | C6 | 108.186 | N1 | C4 | H8 | 121.097 | |
H2 | N1 | C3 | 125.277 | H2 | N1 | C4 | 125.277 | |
C3 | N1 | C4 | 109.446 | C3 | C5 | C6 | 107.091 | |
C3 | C5 | H9 | 126.010 | C4 | C6 | C5 | 107.091 | |
C4 | C6 | H10 | 126.010 | C5 | C3 | H7 | 130.716 | |
C5 | C6 | H10 | 126.899 | C6 | C4 | H8 | 130.716 | |
C6 | C5 | H9 | 126.899 |