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 | -564.747199 |
Energy at 298.15K | -564.757623 |
HF Energy | -564.448422 |
Nuclear repulsion energy | 735.316636 |
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 | 3516 | 3516 | 0.00 | |||
2 | Ag | 3511 | 3511 | 0.00 | |||
3 | Ag | 3504 | 3504 | 0.00 | |||
4 | Ag | 3497 | 3497 | 0.00 | |||
5 | Ag | 3488 | 3488 | 0.00 | |||
6 | Ag | 1735 | 1735 | 0.00 | |||
7 | Ag | 1728 | 1728 | 0.00 | |||
8 | Ag | 1611 | 1611 | 0.00 | |||
9 | Ag | 1586 | 1586 | 0.00 | |||
10 | Ag | 1425 | 1425 | 0.00 | |||
11 | Ag | 1373 | 1373 | 0.00 | |||
12 | Ag | 1330 | 1330 | 0.00 | |||
13 | Ag | 1259 | 1259 | 0.00 | |||
14 | Ag | 1242 | 1242 | 0.00 | |||
15 | Ag | 1212 | 1212 | 0.00 | |||
16 | Ag | 1150 | 1150 | 0.00 | |||
17 | Ag | 1095 | 1095 | 0.00 | |||
18 | Ag | 1064 | 1064 | 0.00 | |||
19 | Ag | 938 | 938 | 0.00 | |||
20 | Ag | 696 | 696 | 0.00 | |||
21 | Ag | 650 | 650 | 0.00 | |||
22 | Ag | 293 | 293 | 0.00 | |||
23 | Ag | 211 | 211 | 0.00 | |||
24 | Au | 1070 | 1070 | 0.08 | |||
25 | Au | 1055 | 1055 | 0.04 | |||
26 | Au | 998 | 998 | 3.93 | |||
27 | Au | 918 | 918 | 0.00 | |||
28 | Au | 822 | 822 | 34.90 | |||
29 | Au | 744 | 744 | 22.11 | |||
30 | Au | 566 | 566 | 3.28 | |||
31 | Au | 431 | 431 | 0.01 | |||
32 | Au | 317 | 317 | 0.52 | |||
33 | Au | 62 | 62 | 0.62 | |||
34 | Au | 17 | 17 | 0.03 | |||
35 | Bg | 1070 | 1070 | 0.00 | |||
36 | Bg | 1056 | 1056 | 0.00 | |||
37 | Bg | 994 | 994 | 0.00 | |||
38 | Bg | 919 | 919 | 0.00 | |||
39 | Bg | 802 | 802 | 0.00 | |||
40 | Bg | 740 | 740 | 0.00 | |||
41 | Bg | 493 | 493 | 0.00 | |||
42 | Bg | 431 | 431 | 0.00 | |||
43 | Bg | 231 | 231 | 0.00 | |||
44 | Bg | 70 | 70 | 0.00 | |||
45 | Bu | 3516 | 3516 | 3.00 | |||
46 | Bu | 3511 | 3511 | 35.12 | |||
47 | Bu | 3504 | 3504 | 17.57 | |||
48 | Bu | 3497 | 3497 | 0.27 | |||
49 | Bu | 3488 | 3488 | 0.17 | |||
50 | Bu | 1735 | 1735 | 1.37 | |||
51 | Bu | 1727 | 1727 | 2.81 | |||
52 | Bu | 1615 | 1615 | 20.20 | |||
53 | Bu | 1578 | 1578 | 23.02 | |||
54 | Bu | 1405 | 1405 | 4.95 | |||
55 | Bu | 1325 | 1325 | 3.64 | |||
56 | Bu | 1281 | 1281 | 6.29 | |||
57 | Bu | 1243 | 1243 | 1.01 | |||
58 | Bu | 1226 | 1226 | 32.49 | |||
59 | Bu | 1153 | 1153 | 0.91 | |||
60 | Bu | 1096 | 1096 | 0.15 | |||
61 | Bu | 1062 | 1062 | 11.89 | |||
62 | Bu | 847 | 847 | 1.89 | |||
63 | Bu | 654 | 654 | 0.14 | |||
64 | Bu | 549 | 549 | 10.21 | |||
65 | Bu | 506 | 506 | 14.25 | |||
66 | Bu | 83 | 83 | 1.15 |
A | B | C |
---|---|---|
0.08831 | 0.00936 | 0.00846 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.075 | 0.670 | 0.000 |
N2 | 0.075 | -0.670 | 0.000 |
C3 | 1.288 | 1.310 | 0.000 |
C4 | -1.288 | -1.310 | 0.000 |
C5 | 1.292 | 2.727 | 0.000 |
C6 | -1.292 | -2.727 | 0.000 |
C7 | 2.515 | 0.597 | 0.000 |
C8 | -2.515 | -0.597 | 0.000 |
C9 | 2.515 | 3.427 | 0.000 |
C10 | -2.515 | -3.427 | 0.000 |
C11 | 3.731 | 1.304 | 0.000 |
C12 | -3.731 | -1.304 | 0.000 |
C13 | 3.733 | 2.717 | 0.000 |
C14 | -3.733 | -2.717 | 0.000 |
H15 | 0.334 | 3.263 | 0.000 |
H16 | -0.334 | -3.263 | 0.000 |
H17 | 2.490 | -0.500 | 0.000 |
H18 | -2.490 | 0.500 | 0.000 |
H19 | 2.518 | 4.524 | 0.000 |
H20 | -2.518 | -4.524 | 0.000 |
H21 | 4.681 | 0.755 | 0.000 |
H22 | -4.681 | -0.755 | 0.000 |
H23 | 4.686 | 3.262 | 0.000 |
H24 | -4.686 | -3.262 | 0.000 |
N1 | N2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | H22 | H23 | H24 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3491 | 1.5060 | 2.3221 | 2.4702 | 3.6090 | 2.5913 | 2.7490 | 3.7826 | 4.7684 | 3.8584 | 4.1542 | 4.3237 | 4.9852 | 2.6252 | 3.9423 | 2.8196 | 2.4202 | 4.6455 | 5.7404 | 4.7575 | 4.8213 | 5.4211 | 6.0598 | N2 | 1.3491 | 2.3221 | 1.5060 | 3.6090 | 2.4702 | 2.7490 | 2.5913 | 4.7684 | 3.7826 | 4.1542 | 3.8584 | 4.9852 | 4.3237 | 3.9423 | 2.6252 | 2.4202 | 2.8196 | 5.7404 | 4.6455 | 4.8213 | 4.7575 | 6.0598 | 5.4211 | C3 | 1.5060 | 2.3221 | 3.6743 | 1.4172 | 4.7915 | 1.4190 | 4.2542 | 2.4466 | 6.0745 | 2.4427 | 5.6584 | 2.8211 | 6.4365 | 2.1738 | 4.8527 | 2.1730 | 3.8634 | 3.4416 | 6.9662 | 3.4385 | 6.3163 | 3.9188 | 7.5228 | C4 | 2.3221 | 1.5060 | 3.6743 | 4.7915 | 1.4172 | 4.2542 | 1.4190 | 6.0745 | 2.4466 | 5.6584 | 2.4427 | 6.4365 | 2.8211 | 4.8527 | 2.1738 | 3.8634 | 2.1730 | 6.9662 | 3.4416 | 6.3163 | 3.4385 | 7.5228 | 3.9188 | C5 | 2.4702 | 3.6090 | 1.4172 | 4.7915 | 6.0360 | 2.4562 | 5.0542 | 1.4086 | 7.2366 | 2.8235 | 6.4404 | 2.4412 | 7.4091 | 1.0979 | 6.2076 | 3.4426 | 4.3889 | 2.1754 | 8.1919 | 3.9213 | 6.9144 | 3.4357 | 8.4624 | C6 | 3.6090 | 2.4702 | 4.7915 | 1.4172 | 6.0360 | 5.0542 | 2.4562 | 7.2366 | 1.4086 | 6.4404 | 2.8235 | 7.4091 | 2.4412 | 6.2076 | 1.0979 | 4.3889 | 3.4426 | 8.1919 | 2.1754 | 6.9144 | 3.9213 | 8.4624 | 3.4357 | C7 | 2.5913 | 2.7490 | 1.4190 | 4.2542 | 2.4562 | 5.0542 | 5.1694 | 2.8297 | 6.4413 | 1.4063 | 6.5282 | 2.4449 | 7.0725 | 3.4446 | 4.7979 | 1.0977 | 5.0054 | 3.9272 | 7.1806 | 2.1722 | 7.3220 | 3.4374 | 8.1697 | C8 | 2.7490 | 2.5913 | 4.2542 | 1.4190 | 5.0542 | 2.4562 | 5.1694 | 6.4413 | 2.8297 | 6.5282 | 1.4063 | 7.0725 | 2.4449 | 4.7979 | 3.4446 | 5.0054 | 1.0977 | 7.1806 | 3.9272 | 7.3220 | 2.1722 | 8.1697 | 3.4374 | C9 | 3.7826 | 4.7684 | 2.4466 | 6.0745 | 1.4086 | 7.2366 | 2.8297 | 6.4413 | 8.5013 | 2.4465 | 7.8348 | 1.4102 | 8.7626 | 2.1869 | 7.2716 | 3.9272 | 5.7974 | 1.0975 | 9.4103 | 3.4398 | 8.3230 | 2.1773 | 9.8282 | C10 | 4.7684 | 3.7826 | 6.0745 | 2.4466 | 7.2366 | 1.4086 | 6.4413 | 2.8297 | 8.5013 | 7.8348 | 2.4465 | 8.7626 | 1.4102 | 7.2716 | 2.1869 | 5.7974 | 3.9272 | 9.4103 | 1.0975 | 8.3230 | 3.4398 | 9.8282 | 2.1773 | C11 | 3.8584 | 4.1542 | 2.4427 | 5.6584 | 2.8235 | 6.4404 | 1.4063 | 6.5282 | 2.4465 | 7.8348 | 7.9037 | 1.4130 | 8.4779 | 3.9213 | 6.1140 | 2.1896 | 6.2719 | 3.4411 | 8.5449 | 1.0977 | 8.6601 | 2.1789 | 9.5753 | C12 | 4.1542 | 3.8584 | 5.6584 | 2.4427 | 6.4404 | 2.8235 | 6.5282 | 1.4063 | 7.8348 | 2.4465 | 7.9037 | 8.4779 | 1.4130 | 6.1140 | 3.9213 | 6.2719 | 2.1896 | 8.5449 | 3.4411 | 8.6601 | 1.0977 | 9.5753 | 2.1789 | C13 | 4.3237 | 4.9852 | 2.8211 | 6.4365 | 2.4412 | 7.4091 | 2.4449 | 7.0725 | 1.4102 | 8.7626 | 1.4130 | 8.4779 | 9.2344 | 3.4429 | 7.2323 | 3.4491 | 6.6059 | 2.1780 | 9.5664 | 2.1788 | 9.1026 | 1.0977 | 10.3262 | C14 | 4.9852 | 4.3237 | 6.4365 | 2.8211 | 7.4091 | 2.4412 | 7.0725 | 2.4449 | 8.7626 | 1.4102 | 8.4779 | 1.4130 | 9.2344 | 7.2323 | 3.4429 | 6.6059 | 3.4491 | 9.5664 | 2.1780 | 9.1026 | 2.1788 | 10.3262 | 1.0977 | H15 | 2.6252 | 3.9423 | 2.1738 | 4.8527 | 1.0979 | 6.2076 | 3.4446 | 4.7979 | 2.1869 | 7.2716 | 3.9213 | 6.1140 | 3.4429 | 7.2323 | 6.5610 | 4.3373 | 3.9508 | 2.5220 | 8.2937 | 5.0190 | 6.4266 | 4.3519 | 8.2331 | H16 | 3.9423 | 2.6252 | 4.8527 | 2.1738 | 6.2076 | 1.0979 | 4.7979 | 3.4446 | 7.2716 | 2.1869 | 6.1140 | 3.9213 | 7.2323 | 3.4429 | 6.5610 | 3.9508 | 4.3373 | 8.2937 | 2.5220 | 6.4266 | 5.0190 | 8.2331 | 4.3519 | H17 | 2.8196 | 2.4202 | 2.1730 | 3.8634 | 3.4426 | 4.3889 | 1.0977 | 5.0054 | 3.9272 | 5.7974 | 2.1896 | 6.2719 | 3.4491 | 6.6059 | 4.3373 | 3.9508 | 5.0789 | 5.0247 | 6.4244 | 2.5256 | 7.1755 | 4.3565 | 7.6888 | H18 | 2.4202 | 2.8196 | 3.8634 | 2.1730 | 4.3889 | 3.4426 | 5.0054 | 1.0977 | 5.7974 | 3.9272 | 6.2719 | 2.1896 | 6.6059 | 3.4491 | 3.9508 | 4.3373 | 5.0789 | 6.4244 | 5.0247 | 7.1755 | 2.5256 | 7.6888 | 4.3565 | H19 | 4.6455 | 5.7404 | 3.4416 | 6.9662 | 2.1754 | 8.1919 | 3.9272 | 7.1806 | 1.0975 | 9.4103 | 3.4411 | 8.5449 | 2.1780 | 9.5664 | 2.5220 | 8.2937 | 5.0247 | 6.4244 | 10.3559 | 4.3459 | 8.9277 | 2.5084 | 10.6080 | H20 | 5.7404 | 4.6455 | 6.9662 | 3.4416 | 8.1919 | 2.1754 | 7.1806 | 3.9272 | 9.4103 | 1.0975 | 8.5449 | 3.4411 | 9.5664 | 2.1780 | 8.2937 | 2.5220 | 6.4244 | 5.0247 | 10.3559 | 8.9277 | 4.3459 | 10.6080 | 2.5084 | H21 | 4.7575 | 4.8213 | 3.4385 | 6.3163 | 3.9213 | 6.9144 | 2.1722 | 7.3220 | 3.4398 | 8.3230 | 1.0977 | 8.6601 | 2.1788 | 9.1026 | 5.0190 | 6.4266 | 2.5256 | 7.1755 | 4.3459 | 8.9277 | 9.4835 | 2.5071 | 10.1923 | H22 | 4.8213 | 4.7575 | 6.3163 | 3.4385 | 6.9144 | 3.9213 | 7.3220 | 2.1722 | 8.3230 | 3.4398 | 8.6601 | 1.0977 | 9.1026 | 2.1788 | 6.4266 | 5.0190 | 7.1755 | 2.5256 | 8.9277 | 4.3459 | 9.4835 | 10.1923 | 2.5071 | H23 | 5.4211 | 6.0598 | 3.9188 | 7.5228 | 3.4357 | 8.4624 | 3.4374 | 8.1697 | 2.1773 | 9.8282 | 2.1789 | 9.5753 | 1.0977 | 10.3262 | 4.3519 | 8.2331 | 4.3565 | 7.6888 | 2.5084 | 10.6080 | 2.5071 | 10.1923 | 11.4192 | H24 | 6.0598 | 5.4211 | 7.5228 | 3.9188 | 8.4624 | 3.4357 | 8.1697 | 3.4374 | 9.8282 | 2.1773 | 9.5753 | 2.1789 | 10.3262 | 1.0977 | 8.2331 | 4.3519 | 7.6888 | 4.3565 | 10.6080 | 2.5084 | 10.1923 | 2.5071 | 11.4192 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 108.718 | N1 | C3 | C5 | 115.312 | |
N1 | C3 | C7 | 124.697 | N2 | N1 | C3 | 108.718 | |
N2 | C4 | C6 | 115.312 | N2 | C4 | C8 | 124.697 | |
C3 | C5 | C9 | 119.945 | C3 | C5 | H15 | 119.055 | |
C3 | C7 | C11 | 119.670 | C3 | C7 | H17 | 118.853 | |
C4 | C6 | C10 | 119.945 | C4 | C6 | H16 | 119.055 | |
C4 | C8 | C12 | 119.670 | C4 | C8 | H18 | 118.853 | |
C5 | C3 | C7 | 119.991 | C5 | C9 | C13 | 119.995 | |
C5 | C9 | H19 | 119.950 | C6 | C4 | C8 | 119.991 | |
C6 | C10 | C14 | 119.995 | C6 | C10 | H20 | 119.950 | |
C7 | C11 | C13 | 120.278 | C7 | C11 | H21 | 119.835 | |
C8 | C12 | C14 | 120.278 | C8 | C12 | H22 | 119.835 | |
C9 | C5 | H15 | 121.000 | C9 | C13 | C11 | 120.122 | |
C9 | C13 | H23 | 119.981 | C10 | C6 | H16 | 121.000 | |
C10 | C14 | C12 | 120.122 | C10 | C14 | H24 | 119.981 | |
C11 | C7 | H17 | 121.477 | C11 | C13 | H23 | 119.897 | |
C12 | C8 | H18 | 121.477 | C12 | C14 | H24 | 119.897 | |
C13 | C9 | H19 | 120.055 | C13 | C11 | H21 | 119.887 | |
C14 | C10 | H20 | 120.055 | C14 | C12 | H22 | 119.887 |