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 | -37.075305 |
Energy at 298.15K | -37.081634 |
HF Energy | -36.296858 |
Nuclear repulsion energy | 107.559168 |
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 | 3264 | 3110 | 9.19 | |||
2 | A1 | 3243 | 3090 | 10.24 | |||
3 | A1 | 3213 | 3061 | 1.32 | |||
4 | A1 | 1564 | 1490 | 4.14 | |||
5 | A1 | 1400 | 1334 | 0.00 | |||
6 | A1 | 1188 | 1132 | 2.86 | |||
7 | A1 | 1109 | 1057 | 4.02 | |||
8 | A1 | 994 | 947 | 0.35 | |||
9 | A1 | 904 | 861 | 0.18 | |||
10 | A1 | 764 | 728 | 4.06 | |||
11 | A1 | 644 | 613 | 8.17 | |||
12 | A2 | 1134 | 1080 | 0.00 | |||
13 | A2 | 915 | 872 | 0.00 | |||
14 | A2 | 851 | 811 | 0.00 | |||
15 | A2 | 790 | 753 | 0.00 | |||
16 | A2 | 536 | 510 | 0.00 | |||
17 | B1 | 3225 | 3073 | 11.17 | |||
18 | B1 | 1125 | 1072 | 28.37 | |||
19 | B1 | 991 | 944 | 0.20 | |||
20 | B1 | 762 | 726 | 117.94 | |||
21 | B1 | 616 | 587 | 2.14 | |||
22 | B1 | 514 | 490 | 15.76 | |||
23 | B2 | 3240 | 3087 | 7.50 | |||
24 | B2 | 3214 | 3063 | 24.94 | |||
25 | B2 | 1352 | 1288 | 4.91 | |||
26 | B2 | 1273 | 1212 | 4.92 | |||
27 | B2 | 1231 | 1173 | 1.11 | |||
28 | B2 | 1008 | 960 | 0.05 | |||
29 | B2 | 874 | 833 | 8.09 | |||
30 | B2 | 823 | 785 | 5.98 |
A | B | C |
---|---|---|
0.24322 | 0.17430 | 0.12867 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.738 | 0.000 | -1.009 |
C2 | -0.738 | 0.000 | -1.009 |
C3 | 0.000 | 1.080 | -0.205 |
C4 | 0.000 | -1.080 | -0.205 |
C5 | 0.000 | 0.679 | 1.255 |
C6 | 0.000 | -0.679 | 1.255 |
H7 | 1.484 | 0.000 | -1.797 |
H8 | -1.484 | 0.000 | -1.797 |
H9 | 0.000 | 2.113 | -0.549 |
H10 | 0.000 | -2.113 | -0.549 |
H11 | 0.000 | 1.359 | 2.101 |
H12 | 0.000 | -1.359 | 2.101 |
C1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4758 | 1.5352 | 1.5352 | 2.4755 | 2.4755 | 1.0857 | 2.3578 | 2.2848 | 2.2848 | 3.4727 | 3.4727 | C2 | 1.4758 | 1.5352 | 1.5352 | 2.4755 | 2.4755 | 2.3578 | 1.0857 | 2.2848 | 2.2848 | 3.4727 | 3.4727 | C3 | 1.5352 | 1.5352 | 2.1605 | 1.5138 | 2.2862 | 2.4299 | 2.4299 | 1.0882 | 3.2115 | 2.3226 | 3.3568 | C4 | 1.5352 | 1.5352 | 2.1605 | 2.2862 | 1.5138 | 2.4299 | 2.4299 | 3.2115 | 1.0882 | 3.3568 | 2.3226 | C5 | 2.4755 | 2.4755 | 1.5138 | 2.2862 | 1.3586 | 3.4609 | 3.4609 | 2.3035 | 3.3238 | 1.0855 | 2.2072 | C6 | 2.4755 | 2.4755 | 2.2862 | 1.5138 | 1.3586 | 3.4609 | 3.4609 | 3.3238 | 2.3035 | 2.2072 | 1.0855 | H7 | 1.0857 | 2.3578 | 2.4299 | 2.4299 | 3.4609 | 3.4609 | 2.9680 | 2.8681 | 2.8681 | 4.3868 | 4.3868 | H8 | 2.3578 | 1.0857 | 2.4299 | 2.4299 | 3.4609 | 3.4609 | 2.9680 | 2.8681 | 2.8681 | 4.3868 | 4.3868 | H9 | 2.2848 | 2.2848 | 1.0882 | 3.2115 | 2.3035 | 3.3238 | 2.8681 | 2.8681 | 4.2257 | 2.7543 | 4.3674 | H10 | 2.2848 | 2.2848 | 3.2115 | 1.0882 | 3.3238 | 2.3035 | 2.8681 | 2.8681 | 4.2257 | 4.3674 | 2.7543 | H11 | 3.4727 | 3.4727 | 2.3226 | 3.3568 | 1.0855 | 2.2072 | 4.3868 | 4.3868 | 2.7543 | 4.3674 | 2.7186 | H12 | 3.4727 | 3.4727 | 3.3568 | 2.3226 | 2.2072 | 1.0855 | 4.3868 | 4.3868 | 4.3674 | 2.7543 | 2.7186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 61.272 | C1 | C2 | C4 | 61.272 | |
C1 | C2 | H8 | 133.410 | C1 | C3 | C2 | 57.455 | |
C1 | C3 | C5 | 108.560 | C1 | C3 | H9 | 120.168 | |
C1 | C4 | C2 | 57.455 | C1 | C4 | C6 | 108.560 | |
C1 | C4 | H10 | 120.168 | C2 | C1 | C3 | 61.272 | |
C2 | C1 | C4 | 61.272 | C2 | C1 | H7 | 133.410 | |
C2 | C3 | C5 | 108.560 | C2 | C3 | H9 | 120.168 | |
C2 | C4 | C6 | 108.560 | C2 | C4 | H10 | 120.168 | |
C3 | C1 | C4 | 89.437 | C3 | C1 | H7 | 135.275 | |
C3 | C2 | C4 | 89.437 | C3 | C2 | H8 | 135.275 | |
C3 | C5 | C6 | 105.358 | C3 | C5 | H11 | 125.855 | |
C4 | C1 | H7 | 135.275 | C4 | C2 | H8 | 135.275 | |
C4 | C6 | C5 | 105.358 | C4 | C6 | H12 | 125.855 | |
C5 | C3 | H9 | 123.753 | C5 | C6 | H12 | 128.787 | |
C6 | C4 | H10 | 123.753 | C6 | C5 | H11 | 128.787 |