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 | C2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -34.824871 |
Energy at 298.15K | -34.831026 |
HF Energy | -34.333183 |
Nuclear repulsion energy | 65.530131 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3120 | 2962 | 0.00 | |||
2 | Ag | 2753 | 2614 | 0.00 | |||
3 | Ag | 1520 | 1443 | 0.00 | |||
4 | Ag | 1377 | 1307 | 0.00 | |||
5 | Ag | 1133 | 1075 | 0.00 | |||
6 | Ag | 923 | 876 | 0.00 | |||
7 | Ag | 765 | 726 | 0.00 | |||
8 | Ag | 287 | 272 | 0.00 | |||
9 | Au | 3210 | 3048 | 26.61 | |||
10 | Au | 1153 | 1094 | 6.04 | |||
11 | Au | 803 | 762 | 5.14 | |||
12 | Au | 152 | 144 | 30.21 | |||
13 | Au | 69 | 65 | 46.17 | |||
14 | Bg | 3192 | 3031 | 0.00 | |||
15 | Bg | 1324 | 1257 | 0.00 | |||
16 | Bg | 996 | 945 | 0.00 | |||
17 | Bg | 142 | 135 | 0.00 | |||
18 | Bu | 3126 | 2968 | 39.47 | |||
19 | Bu | 2754 | 2614 | 23.52 | |||
20 | Bu | 1518 | 1441 | 5.59 | |||
21 | Bu | 1274 | 1209 | 66.41 | |||
22 | Bu | 911 | 865 | 4.49 | |||
23 | Bu | 754 | 716 | 7.41 | |||
24 | Bu | 204 | 194 | 8.99 |
A | B | C |
---|---|---|
0.81798 | 0.05012 | 0.04811 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.771 | 0.000 |
C2 | 0.000 | -0.771 | 0.000 |
S3 | 1.756 | -1.335 | 0.000 |
S4 | -1.756 | 1.335 | 0.000 |
H5 | 1.483 | -2.661 | 0.000 |
H6 | -1.483 | 2.661 | 0.000 |
H7 | -0.512 | -1.148 | 0.901 |
H8 | -0.512 | -1.148 | -0.901 |
H9 | 0.512 | 1.148 | 0.901 |
H10 | 0.512 | 1.148 | -0.901 |
C1 | C2 | S3 | S4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5411 | 2.7417 | 1.8443 | 3.7383 | 2.4027 | 2.1804 | 2.1804 | 1.1025 | 1.1025 | C2 | 1.5411 | 1.8443 | 2.7417 | 2.4027 | 3.7383 | 1.1025 | 1.1025 | 2.1804 | 2.1804 | S3 | 2.7417 | 1.8443 | 4.4115 | 1.3536 | 5.1438 | 2.4471 | 2.4471 | 2.9197 | 2.9197 | S4 | 1.8443 | 2.7417 | 4.4115 | 5.1438 | 1.3536 | 2.9197 | 2.9197 | 2.4471 | 2.4471 | H5 | 3.7383 | 2.4027 | 1.3536 | 5.1438 | 6.0927 | 2.6608 | 2.6608 | 4.0327 | 4.0327 | H6 | 2.4027 | 3.7383 | 5.1438 | 1.3536 | 6.0927 | 4.0327 | 4.0327 | 2.6608 | 2.6608 | H7 | 2.1804 | 1.1025 | 2.4471 | 2.9197 | 2.6608 | 4.0327 | 1.8012 | 2.5140 | 3.0926 | H8 | 2.1804 | 1.1025 | 2.4471 | 2.9197 | 2.6608 | 4.0327 | 1.8012 | 3.0926 | 2.5140 | H9 | 1.1025 | 2.1804 | 2.9197 | 2.4471 | 4.0327 | 2.6608 | 2.5140 | 3.0926 | 1.8012 | H10 | 1.1025 | 2.1804 | 2.9197 | 2.4471 | 4.0327 | 2.6608 | 3.0926 | 2.5140 | 1.8012 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S3 | 107.827 | C1 | C2 | H7 | 110.021 | |
C1 | C2 | H8 | 110.021 | C1 | S4 | H6 | 96.202 | |
C2 | C1 | S4 | 107.827 | C2 | C1 | H9 | 110.021 | |
C2 | C1 | H10 | 110.021 | C2 | S3 | H5 | 96.202 | |
S3 | C2 | H7 | 109.706 | S3 | C2 | H8 | 109.706 | |
S4 | C1 | H9 | 109.706 | S4 | C1 | H10 | 109.706 | |
H7 | C2 | H8 | 109.538 | H9 | C1 | H10 | 109.538 |
Electronic state