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 | -571.229094 |
Energy at 298.15K | |
HF Energy | -569.258911 |
Nuclear repulsion energy | 750.933301 |
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 | 3259 | 3089 | 0.00 | |||
2 | Ag | 3247 | 3077 | 0.00 | |||
3 | Ag | 3237 | 3069 | 0.00 | |||
4 | Ag | 3228 | 3060 | 0.00 | |||
5 | Ag | 3218 | 3050 | 0.00 | |||
6 | Ag | 1643 | 1557 | 0.00 | |||
7 | Ag | 1634 | 1549 | 0.00 | |||
8 | Ag | 1518 | 1438 | 0.00 | |||
9 | Ag | 1499 | 1421 | 0.00 | |||
10 | Ag | 1455 | 1379 | 0.00 | |||
11 | Ag | 1430 | 1356 | 0.00 | |||
12 | Ag | 1342 | 1272 | 0.00 | |||
13 | Ag | 1214 | 1151 | 0.00 | |||
14 | Ag | 1192 | 1129 | 0.00 | |||
15 | Ag | 1174 | 1113 | 0.00 | |||
16 | Ag | 1103 | 1045 | 0.00 | |||
17 | Ag | 1045 | 991 | 0.00 | |||
18 | Ag | 1007 | 954 | 0.00 | |||
19 | Ag | 934 | 885 | 0.00 | |||
20 | Ag | 678 | 643 | 0.00 | |||
21 | Ag | 620 | 587 | 0.00 | |||
22 | Ag | 307 | 291 | 0.00 | |||
23 | Ag | 227 | 215 | 0.00 | |||
24 | Au | 781 | 740 | 1.74 | |||
25 | Au | 722 | 684 | 0.34 | |||
26 | Au | 683 | 648 | 70.97 | |||
27 | Au | 609 | 577 | 112.99 | |||
28 | Au | 604 | 573 | 0.14 | |||
29 | Au | 339 | 322 | 0.53 | |||
30 | Au | 55 | 52 | 1.41 | |||
31 | Au | 35i | 34i | 0.01 | |||
32 | Au | 327i | 310i | 1.46 | |||
33 | Au | 352i | 334i | 0.39 | |||
34 | Au | 1911i | 1812i | 0.37 | |||
35 | Bg | 782 | 741 | 0.00 | |||
36 | Bg | 721 | 684 | 0.00 | |||
37 | Bg | 683 | 647 | 0.00 | |||
38 | Bg | 625 | 592 | 0.00 | |||
39 | Bg | 602 | 571 | 0.00 | |||
40 | Bg | 180 | 170 | 0.00 | |||
41 | Bg | 156i | 148i | 0.00 | |||
42 | Bg | 236i | 224i | 0.00 | |||
43 | Bg | 370i | 351i | 0.00 | |||
44 | Bg | 1867i | 1770i | 0.00 | |||
45 | Bu | 3259 | 3089 | 7.57 | |||
46 | Bu | 3246 | 3077 | 28.13 | |||
47 | Bu | 3237 | 3069 | 23.01 | |||
48 | Bu | 3228 | 3060 | 12.29 | |||
49 | Bu | 3218 | 3050 | 1.12 | |||
50 | Bu | 1643 | 1557 | 1.56 | |||
51 | Bu | 1631 | 1546 | 4.17 | |||
52 | Bu | 1522 | 1443 | 11.33 | |||
53 | Bu | 1489 | 1411 | 12.41 | |||
54 | Bu | 1449 | 1374 | 5.99 | |||
55 | Bu | 1339 | 1269 | 2.25 | |||
56 | Bu | 1259 | 1193 | 18.09 | |||
57 | Bu | 1192 | 1130 | 0.12 | |||
58 | Bu | 1185 | 1123 | 25.54 | |||
59 | Bu | 1107 | 1049 | 11.48 | |||
60 | Bu | 1046 | 991 | 14.16 | |||
61 | Bu | 1005 | 953 | 5.97 | |||
62 | Bu | 833 | 790 | 0.48 | |||
63 | Bu | 627 | 594 | 0.57 | |||
64 | Bu | 544 | 516 | 2.26 | |||
65 | Bu | 531 | 504 | 17.85 | |||
66 | Bu | 87 | 83 | 1.84 |
A | B | C |
---|---|---|
0.09138 | 0.00980 | 0.00885 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.011 | 0.633 | 0.000 |
N2 | 0.011 | -0.633 | 0.000 |
C3 | 1.279 | 1.231 | 0.000 |
C4 | -1.279 | -1.231 | 0.000 |
C5 | 1.281 | 2.628 | 0.000 |
C6 | -1.281 | -2.628 | 0.000 |
C7 | 2.486 | 0.522 | 0.000 |
C8 | -2.486 | -0.522 | 0.000 |
C9 | 2.486 | 3.322 | 0.000 |
C10 | -2.486 | -3.322 | 0.000 |
C11 | 3.685 | 1.224 | 0.000 |
C12 | -3.685 | -1.224 | 0.000 |
C13 | 3.690 | 2.621 | 0.000 |
C14 | -3.690 | -2.621 | 0.000 |
H15 | 0.328 | 3.144 | 0.000 |
H16 | -0.328 | -3.144 | 0.000 |
H17 | 2.466 | -0.559 | 0.000 |
H18 | -2.466 | 0.559 | 0.000 |
H19 | 2.488 | 4.405 | 0.000 |
H20 | -2.488 | -4.405 | 0.000 |
H21 | 4.623 | 0.682 | 0.000 |
H22 | -4.623 | -0.682 | 0.000 |
H23 | 4.631 | 3.158 | 0.000 |
H24 | -4.631 | -3.158 | 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 | 1.2661 | 1.4222 | 2.2550 | 2.3762 | 3.4992 | 2.4995 | 2.7316 | 3.6697 | 4.6659 | 3.7422 | 4.1163 | 4.2009 | 4.9117 | 2.5339 | 3.7904 | 2.7486 | 2.4562 | 4.5246 | 5.6142 | 4.6338 | 4.7958 | 5.2837 | 5.9761 | N2 | 1.2661 | 2.2550 | 1.4222 | 3.4992 | 2.3762 | 2.7316 | 2.4995 | 4.6659 | 3.6697 | 4.1163 | 3.7422 | 4.9117 | 4.2009 | 3.7904 | 2.5339 | 2.4562 | 2.7486 | 5.6142 | 4.5246 | 4.7958 | 4.6338 | 5.9761 | 5.2837 | C3 | 1.4222 | 2.2550 | 3.5513 | 1.3965 | 4.6309 | 1.3999 | 4.1537 | 2.4141 | 5.9088 | 2.4051 | 5.5379 | 2.7824 | 6.2877 | 2.1362 | 4.6614 | 2.1480 | 3.8050 | 3.3961 | 6.7795 | 3.3881 | 6.2046 | 3.8655 | 7.3617 | C4 | 2.2550 | 1.4222 | 3.5513 | 4.6309 | 1.3965 | 4.1537 | 1.3999 | 5.9088 | 2.4141 | 5.5379 | 2.4051 | 6.2877 | 2.7824 | 4.6614 | 2.1362 | 3.8050 | 2.1480 | 6.7795 | 3.3961 | 6.2046 | 3.3881 | 7.3617 | 3.8655 | C5 | 2.3762 | 3.4992 | 1.3965 | 4.6309 | 5.8463 | 2.4268 | 4.9099 | 1.3914 | 7.0420 | 2.7841 | 6.2837 | 2.4094 | 7.2288 | 1.0831 | 5.9918 | 3.4004 | 4.2794 | 2.1487 | 7.9789 | 3.8674 | 6.7678 | 3.3918 | 8.2714 | C6 | 3.4992 | 2.3762 | 4.6309 | 1.3965 | 5.8463 | 4.9099 | 2.4268 | 7.0420 | 1.3914 | 6.2837 | 2.7841 | 7.2288 | 2.4094 | 5.9918 | 1.0831 | 4.2794 | 3.4004 | 7.9789 | 2.1487 | 6.7678 | 3.8674 | 8.2714 | 3.3918 | C7 | 2.4995 | 2.7316 | 1.3999 | 4.1537 | 2.4268 | 4.9099 | 5.0808 | 2.8005 | 6.2849 | 1.3888 | 6.4129 | 2.4199 | 6.9298 | 3.3960 | 4.6217 | 1.0813 | 4.9522 | 3.8834 | 7.0011 | 2.1425 | 7.2102 | 3.3983 | 8.0118 | C8 | 2.7316 | 2.4995 | 4.1537 | 1.3999 | 4.9099 | 2.4268 | 5.0808 | 6.2849 | 2.8005 | 6.4129 | 1.3888 | 6.9298 | 2.4199 | 4.6217 | 3.3960 | 4.9522 | 1.0813 | 7.0011 | 3.8834 | 7.2102 | 2.1425 | 8.0118 | 3.3983 | C9 | 3.6697 | 4.6659 | 2.4141 | 5.9088 | 1.3914 | 7.0420 | 2.8005 | 6.2849 | 8.2989 | 2.4166 | 7.6644 | 1.3931 | 8.5712 | 2.1652 | 7.0522 | 3.8816 | 5.6705 | 1.0830 | 9.1898 | 3.3964 | 8.1591 | 2.1507 | 9.6250 | C10 | 4.6659 | 3.6697 | 5.9088 | 2.4141 | 7.0420 | 1.3914 | 6.2849 | 2.8005 | 8.2989 | 7.6644 | 2.4166 | 8.5712 | 1.3931 | 7.0522 | 2.1652 | 5.6705 | 3.8816 | 9.1898 | 1.0830 | 8.1591 | 3.3964 | 9.6250 | 2.1507 | C11 | 3.7422 | 4.1163 | 2.4051 | 5.5379 | 2.7841 | 6.2837 | 1.3888 | 6.4129 | 2.4166 | 7.6644 | 7.7649 | 1.3974 | 8.3166 | 3.8668 | 5.9313 | 2.1598 | 6.1861 | 3.3991 | 8.3536 | 1.0833 | 8.5231 | 2.1533 | 9.3990 | C12 | 4.1163 | 3.7422 | 5.5379 | 2.4051 | 6.2837 | 2.7841 | 6.4129 | 1.3888 | 7.6644 | 2.4166 | 7.7649 | 8.3166 | 1.3974 | 5.9313 | 3.8668 | 6.1861 | 2.1598 | 8.3536 | 3.3991 | 8.5231 | 1.0833 | 9.3990 | 2.1533 | C13 | 4.2009 | 4.9117 | 2.7824 | 6.2877 | 2.4094 | 7.2288 | 2.4199 | 6.9298 | 1.3931 | 8.5712 | 1.3974 | 8.3166 | 9.0522 | 3.4020 | 7.0273 | 3.4079 | 6.4918 | 2.1513 | 9.3559 | 2.1517 | 8.9449 | 1.0831 | 10.1306 | C14 | 4.9117 | 4.2009 | 6.2877 | 2.7824 | 7.2288 | 2.4094 | 6.9298 | 2.4199 | 8.5712 | 1.3931 | 8.3166 | 1.3974 | 9.0522 | 7.0273 | 3.4020 | 6.4918 | 3.4079 | 9.3559 | 2.1513 | 8.9449 | 2.1517 | 10.1306 | 1.0831 | H15 | 2.5339 | 3.7904 | 2.1362 | 4.6614 | 1.0831 | 5.9918 | 3.3960 | 4.6217 | 2.1652 | 7.0522 | 3.8668 | 5.9313 | 3.4020 | 7.0273 | 6.3223 | 4.2760 | 3.8063 | 2.5007 | 8.0574 | 4.9501 | 6.2572 | 4.3022 | 8.0192 | H16 | 3.7904 | 2.5339 | 4.6614 | 2.1362 | 5.9918 | 1.0831 | 4.6217 | 3.3960 | 7.0522 | 2.1652 | 5.9313 | 3.8668 | 7.0273 | 3.4020 | 6.3223 | 3.8063 | 4.2760 | 8.0574 | 2.5007 | 6.2572 | 4.9501 | 8.0192 | 4.3022 | H17 | 2.7486 | 2.4562 | 2.1480 | 3.8050 | 3.4004 | 4.2794 | 1.0813 | 4.9522 | 3.8816 | 5.6705 | 2.1598 | 6.1861 | 3.4079 | 6.4918 | 4.2760 | 3.8063 | 5.0569 | 4.9646 | 6.2712 | 2.4887 | 7.0896 | 4.3018 | 7.5572 | H18 | 2.4562 | 2.7486 | 3.8050 | 2.1480 | 4.2794 | 3.4004 | 4.9522 | 1.0813 | 5.6705 | 3.8816 | 6.1861 | 2.1598 | 6.4918 | 3.4079 | 3.8063 | 4.2760 | 5.0569 | 6.2712 | 4.9646 | 7.0896 | 2.4887 | 7.5572 | 4.3018 | H19 | 4.5246 | 5.6142 | 3.3961 | 6.7795 | 2.1487 | 7.9789 | 3.8834 | 7.0011 | 1.0830 | 9.1898 | 3.3991 | 8.3536 | 2.1513 | 9.3559 | 2.5007 | 8.0574 | 4.9646 | 6.2712 | 10.1182 | 4.2918 | 8.7430 | 2.4792 | 10.3862 | H20 | 5.6142 | 4.5246 | 6.7795 | 3.3961 | 7.9789 | 2.1487 | 7.0011 | 3.8834 | 9.1898 | 1.0830 | 8.3536 | 3.3991 | 9.3559 | 2.1513 | 8.0574 | 2.5007 | 6.2712 | 4.9646 | 10.1182 | 8.7430 | 4.2918 | 10.3862 | 2.4792 | H21 | 4.6338 | 4.7958 | 3.3881 | 6.2046 | 3.8674 | 6.7678 | 2.1425 | 7.2102 | 3.3964 | 8.1591 | 1.0833 | 8.5231 | 2.1517 | 8.9449 | 4.9501 | 6.2572 | 2.4887 | 7.0896 | 4.2918 | 8.7430 | 9.3456 | 2.4760 | 10.0185 | H22 | 4.7958 | 4.6338 | 6.2046 | 3.3881 | 6.7678 | 3.8674 | 7.2102 | 2.1425 | 8.1591 | 3.3964 | 8.5231 | 1.0833 | 8.9449 | 2.1517 | 6.2572 | 4.9501 | 7.0896 | 2.4887 | 8.7430 | 4.2918 | 9.3456 | 10.0185 | 2.4760 | H23 | 5.2837 | 5.9761 | 3.8655 | 7.3617 | 3.3918 | 8.2714 | 3.3983 | 8.0118 | 2.1507 | 9.6250 | 2.1533 | 9.3990 | 1.0831 | 10.1306 | 4.3022 | 8.0192 | 4.3018 | 7.5572 | 2.4792 | 10.3862 | 2.4760 | 10.0185 | 11.2098 | H24 | 5.9761 | 5.2837 | 7.3617 | 3.8655 | 8.2714 | 3.3918 | 8.0118 | 3.3983 | 9.6250 | 2.1507 | 9.3990 | 2.1533 | 10.1306 | 1.0831 | 8.0192 | 4.3022 | 7.5572 | 4.3018 | 10.3862 | 2.4792 | 10.0185 | 2.4760 | 11.2098 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 113.907 | N1 | C3 | C5 | 114.923 | |
N1 | C3 | C7 | 124.667 | N2 | N1 | C3 | 113.907 | |
N2 | C4 | C6 | 114.923 | N2 | C4 | C8 | 124.667 | |
C3 | C5 | C9 | 119.985 | C3 | C5 | H15 | 118.425 | |
C3 | C7 | C11 | 119.185 | C3 | C7 | H17 | 119.371 | |
C4 | C6 | C10 | 119.985 | C4 | C6 | H16 | 118.425 | |
C4 | C8 | C12 | 119.185 | C4 | C8 | H18 | 119.371 | |
C5 | C3 | C7 | 120.411 | C5 | C9 | C13 | 119.840 | |
C5 | C9 | H19 | 120.030 | C6 | C4 | C8 | 120.411 | |
C6 | C10 | C14 | 119.840 | C6 | C10 | H20 | 120.030 | |
C7 | C11 | C13 | 120.581 | C7 | C11 | H21 | 119.641 | |
C8 | C12 | C14 | 120.581 | C8 | C12 | H22 | 119.641 | |
C9 | C5 | H15 | 121.590 | C9 | C13 | C11 | 119.999 | |
C9 | C13 | H23 | 120.058 | C10 | C6 | H16 | 121.590 | |
C10 | C14 | C12 | 119.999 | C10 | C14 | H24 | 120.058 | |
C11 | C7 | H17 | 121.444 | C11 | C13 | H23 | 119.943 | |
C12 | C8 | H18 | 121.444 | C12 | C14 | H24 | 119.943 | |
C13 | C9 | H19 | 120.130 | C13 | C11 | H21 | 119.778 | |
C14 | C10 | H20 | 120.130 | C14 | C12 | H22 | 119.778 |