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 | -25.886236 |
Energy at 298.15K | -25.891887 |
HF Energy | -25.371100 |
Nuclear repulsion energy | 58.444824 |
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 | 3166 | 3016 | 14.52 | |||
2 | A1 | 3150 | 3002 | 9.97 | |||
3 | A1 | 1811 | 1726 | 1.23 | |||
4 | A1 | 1506 | 1435 | 0.01 | |||
5 | A1 | 1458 | 1389 | 0.39 | |||
6 | A1 | 1064 | 1014 | 9.85 | |||
7 | A1 | 1054 | 1004 | 1.37 | |||
8 | A1 | 740 | 705 | 6.27 | |||
9 | A2 | 3243 | 3090 | 0.00 | |||
10 | A2 | 1184 | 1128 | 0.00 | |||
11 | A2 | 962 | 917 | 0.00 | |||
12 | A2 | 619 | 590 | 0.00 | |||
13 | B1 | 3255 | 3101 | 18.21 | |||
14 | B1 | 1112 | 1060 | 3.30 | |||
15 | B1 | 787 | 750 | 55.56 | |||
16 | B1 | 751 | 716 | 0.69 | |||
17 | B1 | 266 | 253 | 4.05 | |||
18 | B2 | 3269 | 3114 | 12.29 | |||
19 | B2 | 3147 | 2998 | 15.91 | |||
20 | B2 | 1474 | 1405 | 0.82 | |||
21 | B2 | 1138 | 1084 | 6.69 | |||
22 | B2 | 1078 | 1027 | 5.54 | |||
23 | B2 | 912 | 869 | 14.35 | |||
24 | B2 | 334 | 318 | 0.56 |
A | B | C |
---|---|---|
0.64075 | 0.22503 | 0.17855 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.656 |
C2 | 0.000 | 0.000 | 0.318 |
H3 | 0.000 | 0.933 | 2.215 |
H4 | 0.000 | -0.933 | 2.215 |
C5 | 0.000 | 0.779 | -0.941 |
C6 | 0.000 | -0.779 | -0.941 |
H7 | 0.919 | 1.277 | -1.245 |
H8 | -0.919 | 1.277 | -1.245 |
H9 | -0.919 | -1.277 | -1.245 |
H10 | 0.919 | -1.277 | -1.245 |
C1 | C2 | H3 | H4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3378 | 1.0876 | 1.0876 | 2.7114 | 2.7114 | 3.2999 | 3.2999 | 3.2999 | 3.2999 | C2 | 1.3378 | 2.1141 | 2.1141 | 1.4809 | 1.4809 | 2.2177 | 2.2177 | 2.2177 | 2.2177 | H3 | 1.0876 | 2.1141 | 1.8653 | 3.1602 | 3.5909 | 3.5967 | 3.5967 | 4.2072 | 4.2072 | H4 | 1.0876 | 2.1141 | 1.8653 | 3.5909 | 3.1602 | 4.2072 | 4.2072 | 3.5967 | 3.5967 | C5 | 2.7114 | 1.4809 | 3.1602 | 3.5909 | 1.5587 | 1.0884 | 1.0884 | 2.2728 | 2.2728 | C6 | 2.7114 | 1.4809 | 3.5909 | 3.1602 | 1.5587 | 2.2728 | 2.2728 | 1.0884 | 1.0884 | H7 | 3.2999 | 2.2177 | 3.5967 | 4.2072 | 1.0884 | 2.2728 | 1.8380 | 3.1467 | 2.5541 | H8 | 3.2999 | 2.2177 | 3.5967 | 4.2072 | 1.0884 | 2.2728 | 1.8380 | 2.5541 | 3.1467 | H9 | 3.2999 | 2.2177 | 4.2072 | 3.5967 | 2.2728 | 1.0884 | 3.1467 | 2.5541 | 1.8380 | H10 | 3.2999 | 2.2177 | 4.2072 | 3.5967 | 2.2728 | 1.0884 | 2.5541 | 3.1467 | 1.8380 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C5 | 148.246 | C1 | C2 | C6 | 148.246 | |
C2 | C1 | H3 | 120.958 | C2 | C1 | H4 | 120.958 | |
C2 | C5 | C6 | 58.246 | C2 | C5 | H7 | 118.551 | |
C2 | C5 | H8 | 118.551 | C2 | C6 | C5 | 58.246 | |
C2 | C6 | H9 | 118.551 | C2 | C6 | H10 | 118.551 | |
H3 | C1 | H4 | 118.083 | C5 | C2 | C6 | 63.507 | |
C5 | C6 | H9 | 117.214 | C5 | C6 | H10 | 117.214 | |
C6 | C5 | H7 | 117.214 | C6 | C5 | H8 | 117.214 | |
H7 | C5 | H8 | 115.214 | H9 | C6 | H10 | 115.214 |
Electronic state