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 | -231.873588 |
Energy at 298.15K | |
HF Energy | -231.603526 |
Nuclear repulsion energy | 207.846426 |
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 | 3236 | 3102 | 7.51 | 312.21 | 0.04 | 0.07 |
2 | A1 | 3131 | 3001 | 32.56 | 161.20 | 0.14 | 0.24 |
3 | A1 | 1618 | 1551 | 0.06 | 25.91 | 0.05 | 0.10 |
4 | A1 | 1176 | 1128 | 4.46 | 19.54 | 0.18 | 0.30 |
5 | A1 | 1026 | 984 | 1.93 | 13.89 | 0.69 | 0.82 |
6 | A1 | 954 | 915 | 4.91 | 13.55 | 0.28 | 0.43 |
7 | A1 | 866 | 830 | 0.11 | 6.30 | 0.69 | 0.82 |
8 | A1 | 813 | 779 | 65.71 | 5.20 | 0.15 | 0.26 |
9 | A1 | 390 | 373 | 3.62 | 12.23 | 0.64 | 0.78 |
10 | A2 | 3202 | 3069 | 0.00 | 185.93 | 0.75 | 0.86 |
11 | A2 | 1293 | 1239 | 0.00 | 6.34 | 0.75 | 0.86 |
12 | A2 | 1188 | 1139 | 0.00 | 11.90 | 0.75 | 0.86 |
13 | A2 | 958 | 918 | 0.00 | 0.15 | 0.75 | 0.86 |
14 | A2 | 923 | 885 | 0.00 | 0.12 | 0.75 | 0.86 |
15 | A2 | 788 | 755 | 0.00 | 3.18 | 0.75 | 0.86 |
16 | A2 | 333 | 319 | 0.00 | 2.41 | 0.75 | 0.86 |
17 | B1 | 3233 | 3099 | 40.56 | 69.67 | 0.75 | 0.86 |
18 | B1 | 1592 | 1526 | 8.58 | 2.03 | 0.75 | 0.86 |
19 | B1 | 1207 | 1157 | 2.44 | 2.02 | 0.75 | 0.86 |
20 | B1 | 1095 | 1050 | 0.18 | 0.13 | 0.75 | 0.86 |
21 | B1 | 1001 | 960 | 0.15 | 9.67 | 0.75 | 0.86 |
22 | B1 | 718 | 688 | 38.39 | 4.85 | 0.75 | 0.86 |
23 | B2 | 3203 | 3071 | 24.45 | 48.47 | 0.75 | 0.86 |
24 | B2 | 3123 | 2994 | 15.86 | 129.17 | 0.75 | 0.86 |
25 | B2 | 1296 | 1242 | 34.96 | 0.04 | 0.75 | 0.86 |
26 | B2 | 1153 | 1105 | 4.55 | 0.89 | 0.75 | 0.86 |
27 | B2 | 955 | 915 | 5.29 | 0.28 | 0.75 | 0.86 |
28 | B2 | 929 | 890 | 4.81 | 0.33 | 0.75 | 0.86 |
29 | B2 | 831 | 797 | 9.39 | 2.08 | 0.75 | 0.86 |
30 | B2 | 490 | 469 | 5.46 | 6.30 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.25882 | 0.14828 | 0.11547 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.789 | 0.526 |
C2 | 0.000 | -0.789 | 0.526 |
H3 | 0.000 | 1.357 | 1.466 |
H4 | 0.000 | -1.357 | 1.466 |
C5 | -1.306 | 0.675 | -0.266 |
C6 | 1.306 | 0.675 | -0.266 |
C7 | 1.306 | -0.675 | -0.266 |
C8 | -1.306 | -0.675 | -0.266 |
H9 | -1.957 | 1.427 | -0.716 |
H10 | 1.957 | 1.427 | -0.716 |
H11 | 1.957 | -1.427 | -0.716 |
H12 | -1.957 | -1.427 | -0.716 |
C1 | C2 | H3 | H4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5784 | 1.0986 | 2.3435 | 1.5311 | 1.5311 | 2.1151 | 2.1151 | 2.4036 | 2.4036 | 3.2066 | 3.2066 | C2 | 1.5784 | 2.3435 | 1.0986 | 2.1151 | 2.1151 | 1.5311 | 1.5311 | 3.2066 | 3.2066 | 2.4036 | 2.4036 | H3 | 1.0986 | 2.3435 | 2.7148 | 2.2736 | 2.2736 | 2.9719 | 2.9719 | 2.9315 | 2.9315 | 4.0426 | 4.0426 | H4 | 2.3435 | 1.0986 | 2.7148 | 2.9719 | 2.9719 | 2.2736 | 2.2736 | 4.0426 | 4.0426 | 2.9315 | 2.9315 | C5 | 1.5311 | 2.1151 | 2.2736 | 2.9719 | 2.6115 | 2.9394 | 1.3492 | 1.0922 | 3.3782 | 3.9069 | 2.2458 | C6 | 1.5311 | 2.1151 | 2.2736 | 2.9719 | 2.6115 | 1.3492 | 2.9394 | 3.3782 | 1.0922 | 2.2458 | 3.9069 | C7 | 2.1151 | 1.5311 | 2.9719 | 2.2736 | 2.9394 | 1.3492 | 2.6115 | 3.9069 | 2.2458 | 1.0922 | 3.3782 | C8 | 2.1151 | 1.5311 | 2.9719 | 2.2736 | 1.3492 | 2.9394 | 2.6115 | 2.2458 | 3.9069 | 3.3782 | 1.0922 | H9 | 2.4036 | 3.2066 | 2.9315 | 4.0426 | 1.0922 | 3.3782 | 3.9069 | 2.2458 | 3.9134 | 4.8437 | 2.8542 | H10 | 2.4036 | 3.2066 | 2.9315 | 4.0426 | 3.3782 | 1.0922 | 2.2458 | 3.9069 | 3.9134 | 2.8542 | 4.8437 | H11 | 3.2066 | 2.4036 | 4.0426 | 2.9315 | 3.9069 | 2.2458 | 1.0922 | 3.3782 | 4.8437 | 2.8542 | 3.9134 | H12 | 3.2066 | 2.4036 | 4.0426 | 2.9315 | 2.2458 | 3.9069 | 3.3782 | 1.0922 | 2.8542 | 4.8437 | 3.9134 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 121.145 | C1 | C2 | H7 | 85.708 | |
C1 | C2 | H8 | 85.708 | C1 | C5 | H8 | 94.292 | |
C1 | C5 | H9 | 132.055 | C1 | C6 | H7 | 94.292 | |
C1 | C6 | H10 | 132.055 | C2 | C1 | C3 | 121.145 | |
C2 | C1 | C5 | 85.708 | C2 | C1 | C6 | 85.708 | |
C2 | H7 | C6 | 94.292 | C2 | H7 | H11 | 132.055 | |
C2 | H8 | C5 | 94.292 | C2 | H8 | H12 | 132.055 | |
C3 | C1 | C5 | 118.751 | C3 | C1 | C6 | 118.751 | |
C4 | C2 | H7 | 118.751 | C4 | C2 | H8 | 118.751 | |
C5 | C1 | C6 | 117.042 | C5 | H8 | H12 | 133.551 | |
C6 | H7 | H11 | 133.551 | H7 | C6 | H10 | 133.551 | |
H8 | C5 | H9 | 133.551 |