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 | -572.382613 |
Energy at 298.15K | |
HF Energy | -572.382613 |
Nuclear repulsion energy |
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 | 3172 | 3110 | 0.00 | |||
2 | Ag | 3156 | 3094 | 0.00 | |||
3 | Ag | 3145 | 3083 | 0.00 | |||
4 | Ag | 3133 | 3072 | 0.00 | |||
5 | Ag | 3123 | 3061 | 0.00 | |||
6 | Ag | 1617 | 1586 | 0.00 | |||
7 | Ag | 1601 | 1569 | 0.00 | |||
8 | Ag | 1502 | 1473 | 0.00 | |||
9 | Ag | 1481 | 1452 | 0.00 | |||
10 | Ag | 1435 | 1407 | 0.00 | |||
11 | Ag | 1370 | 1343 | 0.00 | |||
12 | Ag | 1318 | 1292 | 0.00 | |||
13 | Ag | 1191 | 1168 | 0.00 | |||
14 | Ag | 1170 | 1148 | 0.00 | |||
15 | Ag | 1141 | 1119 | 0.00 | |||
16 | Ag | 1083 | 1061 | 0.00 | |||
17 | Ag | 1026 | 1006 | 0.00 | |||
18 | Ag | 998 | 978 | 0.00 | |||
19 | Ag | 922 | 904 | 0.00 | |||
20 | Ag | 672 | 659 | 0.00 | |||
21 | Ag | 614 | 602 | 0.00 | |||
22 | Ag | 303 | 297 | 0.00 | |||
23 | Ag | 220 | 216 | 0.00 | |||
24 | Au | 968 | 949 | 0.93 | |||
25 | Au | 947 | 928 | 0.03 | |||
26 | Au | 917 | 899 | 7.98 | |||
27 | Au | 831 | 815 | 0.00 | |||
28 | Au | 773 | 758 | 55.45 | |||
29 | Au | 681 | 668 | 59.06 | |||
30 | Au | 540 | 530 | 7.78 | |||
31 | Au | 403 | 395 | 0.01 | |||
32 | Au | 295 | 289 | 0.81 | |||
33 | Au | 57 | 56 | 1.34 | |||
34 | Au | 17i | 17i | 0.06 | |||
35 | Bg | 968 | 949 | 0.00 | |||
36 | Bg | 947 | 928 | 0.00 | |||
37 | Bg | 912 | 894 | 0.00 | |||
38 | Bg | 832 | 816 | 0.00 | |||
39 | Bg | 754 | 739 | 0.00 | |||
40 | Bg | 675 | 662 | 0.00 | |||
41 | Bg | 472 | 463 | 0.00 | |||
42 | Bg | 407 | 399 | 0.00 | |||
43 | Bg | 245 | 240 | 0.00 | |||
44 | Bg | 101 | 99 | 0.00 | |||
45 | Bu | 3172 | 3110 | 15.32 | |||
46 | Bu | 3155 | 3094 | 62.75 | |||
47 | Bu | 3145 | 3083 | 81.76 | |||
48 | Bu | 3133 | 3072 | 34.80 | |||
49 | Bu | 3123 | 3061 | 5.71 | |||
50 | Bu | 1615 | 1584 | 6.26 | |||
51 | Bu | 1597 | 1565 | 3.84 | |||
52 | Bu | 1497 | 1467 | 7.71 | |||
53 | Bu | 1467 | 1438 | 10.80 | |||
54 | Bu | 1367 | 1340 | 6.87 | |||
55 | Bu | 1313 | 1287 | 1.88 | |||
56 | Bu | 1236 | 1212 | 19.55 | |||
57 | Bu | 1170 | 1148 | 0.20 | |||
58 | Bu | 1159 | 1136 | 37.56 | |||
59 | Bu | 1087 | 1065 | 11.95 | |||
60 | Bu | 1027 | 1006 | 9.36 | |||
61 | Bu | 998 | 978 | 3.68 | |||
62 | Bu | 825 | 809 | 0.81 | |||
63 | Bu | 620 | 608 | 0.65 | |||
64 | Bu | 538 | 527 | 6.50 | |||
65 | Bu | 522 | 511 | 24.63 | |||
66 | Bu | 82 | 81 | 1.80 |
A | B | C |
---|---|---|
0.09028 | 0.00969 | 0.00875 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.005 | 0.636 | 0.000 |
N2 | 0.005 | -0.636 | 0.000 |
C3 | 1.282 | 1.233 | 0.000 |
C4 | -1.282 | -1.233 | 0.000 |
C5 | 1.290 | 2.641 | 0.000 |
C6 | -1.290 | -2.641 | 0.000 |
C7 | 2.503 | 0.523 | 0.000 |
C8 | -2.503 | -0.523 | 0.000 |
C9 | 2.503 | 3.338 | 0.000 |
C10 | -2.503 | -3.338 | 0.000 |
C11 | 3.708 | 1.224 | 0.000 |
C12 | -3.708 | -1.224 | 0.000 |
C13 | 3.713 | 2.631 | 0.000 |
C14 | -3.713 | -2.631 | 0.000 |
H15 | 0.332 | 3.160 | 0.000 |
H16 | -0.332 | -3.160 | 0.000 |
H17 | 2.473 | -0.565 | 0.000 |
H18 | -2.473 | 0.565 | 0.000 |
H19 | 2.505 | 4.428 | 0.000 |
H20 | -2.505 | -4.428 | 0.000 |
H21 | 4.653 | 0.678 | 0.000 |
H22 | -4.653 | -0.678 | 0.000 |
H23 | 4.661 | 3.171 | 0.000 |
H24 | -4.661 | -3.171 | 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 | 1.2729 | 1.4185 | 2.2632 | 2.3868 | 3.5201 | 2.5107 | 2.7531 | 3.6860 | 4.6934 | 3.7592 | 4.1432 | 4.2196 | 4.9418 | 2.5464 | 3.8109 | 2.7547 | 2.4687 | 4.5475 | 5.6478 | 4.6583 | 4.8295 | 5.3104 | 6.0142 | N2 | 1.2729 | 2.2632 | 1.4185 | 3.5201 | 2.3868 | 2.7531 | 2.5107 | 4.6934 | 3.6860 | 4.1432 | 3.7592 | 4.9418 | 4.2196 | 3.8109 | 2.5464 | 2.4687 | 2.7547 | 5.6478 | 4.5475 | 4.8295 | 4.6583 | 6.0142 | 5.3104 | C3 | 1.4185 | 2.2632 | 3.5564 | 1.4083 | 4.6496 | 1.4124 | 4.1716 | 2.4334 | 5.9336 | 2.4258 | 5.5612 | 2.8048 | 6.3146 | 2.1491 | 4.6800 | 2.1570 | 3.8136 | 3.4217 | 6.8105 | 3.4162 | 6.2344 | 3.8958 | 7.3964 | C4 | 2.2632 | 1.4185 | 3.5564 | 4.6496 | 1.4083 | 4.1716 | 1.4124 | 5.9336 | 2.4334 | 5.5612 | 2.4258 | 6.3146 | 2.8048 | 4.6800 | 2.1491 | 3.8136 | 2.1570 | 6.8105 | 3.4217 | 6.2344 | 3.4162 | 7.3964 | 3.8958 | C5 | 2.3868 | 3.5201 | 1.4083 | 4.6496 | 5.8784 | 2.4407 | 4.9390 | 1.3983 | 7.0801 | 2.8019 | 6.3178 | 2.4229 | 7.2680 | 1.0901 | 6.0238 | 3.4176 | 4.2977 | 2.1610 | 8.0234 | 3.8932 | 6.8070 | 3.4121 | 8.3184 | C6 | 3.5201 | 2.3868 | 4.6496 | 1.4083 | 5.8784 | 4.9390 | 2.4407 | 7.0801 | 1.3983 | 6.3178 | 2.8019 | 7.2680 | 2.4229 | 6.0238 | 1.0901 | 4.2977 | 3.4176 | 8.0234 | 2.1610 | 6.8070 | 3.8932 | 8.3184 | 3.4121 | C7 | 2.5107 | 2.7531 | 1.4124 | 4.1716 | 2.4407 | 4.9390 | 5.1133 | 2.8149 | 6.3209 | 1.3941 | 6.4511 | 2.4310 | 6.9699 | 3.4162 | 4.6475 | 1.0885 | 4.9760 | 3.9057 | 7.0417 | 2.1556 | 7.2554 | 3.4165 | 8.0598 | C8 | 2.7531 | 2.5107 | 4.1716 | 1.4124 | 4.9390 | 2.4407 | 5.1133 | 6.3209 | 2.8149 | 6.4511 | 1.3941 | 6.9699 | 2.4310 | 4.6475 | 3.4162 | 4.9760 | 1.0885 | 7.0417 | 3.9057 | 7.2554 | 2.1556 | 8.0598 | 3.4165 | C9 | 3.6860 | 4.6934 | 2.4334 | 5.9336 | 1.3983 | 7.0801 | 2.8149 | 6.3209 | 8.3432 | 2.4329 | 7.7054 | 1.4016 | 8.6172 | 2.1780 | 7.0893 | 3.9031 | 5.6959 | 1.0908 | 9.2403 | 3.4196 | 8.2052 | 2.1647 | 9.6788 | C10 | 4.6934 | 3.6860 | 5.9336 | 2.4334 | 7.0801 | 1.3983 | 6.3209 | 2.8149 | 8.3432 | 7.7054 | 2.4329 | 8.6172 | 1.4016 | 7.0893 | 2.1780 | 5.6959 | 3.9031 | 9.2403 | 1.0908 | 8.2052 | 3.4196 | 9.6788 | 2.1647 | C11 | 3.7592 | 4.1432 | 2.4258 | 5.5612 | 2.8019 | 6.3178 | 1.3941 | 6.4511 | 2.4329 | 7.7054 | 7.8086 | 1.4069 | 8.3621 | 3.8916 | 5.9615 | 2.1739 | 6.2156 | 3.4226 | 8.3988 | 1.0913 | 8.5738 | 2.1681 | 9.4524 | C12 | 4.1432 | 3.7592 | 5.5612 | 2.4258 | 6.3178 | 2.8019 | 6.4511 | 1.3941 | 7.7054 | 2.4329 | 7.8086 | 8.3621 | 1.4069 | 5.9615 | 3.8916 | 6.2156 | 2.1739 | 8.3988 | 3.4226 | 8.5738 | 1.0913 | 9.4524 | 2.1681 | C13 | 4.2196 | 4.9418 | 2.8048 | 6.3146 | 2.4229 | 7.2680 | 2.4310 | 6.9699 | 1.4016 | 8.6172 | 1.4069 | 8.3621 | 9.1012 | 3.4224 | 7.0640 | 3.4284 | 6.5219 | 2.1658 | 9.4071 | 2.1668 | 8.9964 | 1.0910 | 10.1876 | C14 | 4.9418 | 4.2196 | 6.3146 | 2.8048 | 7.2680 | 2.4229 | 6.9699 | 2.4310 | 8.6172 | 1.4016 | 8.3621 | 1.4069 | 9.1012 | 7.0640 | 3.4224 | 6.5219 | 3.4284 | 9.4071 | 2.1658 | 8.9964 | 2.1668 | 10.1876 | 1.0910 | H15 | 2.5464 | 3.8109 | 2.1491 | 4.6800 | 1.0901 | 6.0238 | 3.4162 | 4.6475 | 2.1780 | 7.0893 | 3.8916 | 5.9615 | 3.4224 | 7.0640 | 6.3556 | 4.2974 | 3.8213 | 2.5157 | 8.1016 | 4.9829 | 6.2914 | 4.3290 | 8.0633 | H16 | 3.8109 | 2.5464 | 4.6800 | 2.1491 | 6.0238 | 1.0901 | 4.6475 | 3.4162 | 7.0893 | 2.1780 | 5.9615 | 3.8916 | 7.0640 | 3.4224 | 6.3556 | 3.8213 | 4.2974 | 8.1016 | 2.5157 | 6.2914 | 4.9829 | 8.0633 | 4.3290 | H17 | 2.7547 | 2.4687 | 2.1570 | 3.8136 | 3.4176 | 4.2977 | 1.0885 | 4.9760 | 3.9031 | 5.6959 | 2.1739 | 6.2156 | 3.4284 | 6.5219 | 4.2974 | 3.8213 | 5.0740 | 4.9939 | 6.3009 | 2.5094 | 7.1267 | 4.3300 | 7.5950 | H18 | 2.4687 | 2.7547 | 3.8136 | 2.1570 | 4.2977 | 3.4176 | 4.9760 | 1.0885 | 5.6959 | 3.9031 | 6.2156 | 2.1739 | 6.5219 | 3.4284 | 3.8213 | 4.2974 | 5.0740 | 6.3009 | 4.9939 | 7.1267 | 2.5094 | 7.5950 | 4.3300 | H19 | 4.5475 | 5.6478 | 3.4217 | 6.8105 | 2.1610 | 8.0234 | 3.9057 | 7.0417 | 1.0908 | 9.2403 | 3.4226 | 8.3988 | 2.1658 | 9.4071 | 2.5157 | 8.1016 | 4.9939 | 6.3009 | 10.1752 | 4.3215 | 8.7924 | 2.4958 | 10.4450 | H20 | 5.6478 | 4.5475 | 6.8105 | 3.4217 | 8.0234 | 2.1610 | 7.0417 | 3.9057 | 9.2403 | 1.0908 | 8.3988 | 3.4226 | 9.4071 | 2.1658 | 8.1016 | 2.5157 | 6.3009 | 4.9939 | 10.1752 | 8.7924 | 4.3215 | 10.4450 | 2.4958 | H21 | 4.6583 | 4.8295 | 3.4162 | 6.2344 | 3.8932 | 6.8070 | 2.1556 | 7.2554 | 3.4196 | 8.2052 | 1.0913 | 8.5738 | 2.1668 | 8.9964 | 4.9829 | 6.2914 | 2.5094 | 7.1267 | 4.3215 | 8.7924 | 9.4036 | 2.4928 | 10.0777 | H22 | 4.8295 | 4.6583 | 6.2344 | 3.4162 | 6.8070 | 3.8932 | 7.2554 | 2.1556 | 8.2052 | 3.4196 | 8.5738 | 1.0913 | 8.9964 | 2.1668 | 6.2914 | 4.9829 | 7.1267 | 2.5094 | 8.7924 | 4.3215 | 9.4036 | 10.0777 | 2.4928 | H23 | 5.3104 | 6.0142 | 3.8958 | 7.3964 | 3.4121 | 8.3184 | 3.4165 | 8.0598 | 2.1647 | 9.6788 | 2.1681 | 9.4524 | 1.0910 | 10.1876 | 4.3290 | 8.0633 | 4.3300 | 7.5950 | 2.4958 | 10.4450 | 2.4928 | 10.0777 | 11.2748 | H24 | 6.0142 | 5.3104 | 7.3964 | 3.8958 | 8.3184 | 3.4121 | 8.0598 | 3.4165 | 9.6788 | 2.1647 | 9.4524 | 2.1681 | 10.1876 | 1.0910 | 8.0633 | 4.3290 | 7.5950 | 4.3300 | 10.4450 | 2.4958 | 10.0777 | 2.4928 | 11.2748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 115.308 | N1 | C3 | C5 | 115.604 | |
N1 | C3 | C7 | 124.353 | N2 | N1 | C3 | 115.308 | |
N2 | C4 | C6 | 115.604 | N2 | C4 | C8 | 124.353 | |
C3 | C5 | C9 | 120.148 | C3 | C5 | H15 | 118.386 | |
C3 | C7 | C11 | 119.570 | C3 | C7 | H17 | 118.979 | |
C4 | C6 | C10 | 120.148 | C4 | C6 | H16 | 118.386 | |
C4 | C8 | C12 | 119.570 | C4 | C8 | H18 | 118.979 | |
C5 | C3 | C7 | 120.044 | C5 | C9 | C13 | 119.831 | |
C5 | C9 | H19 | 119.895 | C6 | C4 | C8 | 120.044 | |
C6 | C10 | C14 | 119.831 | C6 | C10 | H20 | 119.895 | |
C7 | C11 | C13 | 120.382 | C7 | C11 | H21 | 119.754 | |
C8 | C12 | C14 | 120.382 | C8 | C12 | H22 | 119.754 | |
C9 | C5 | H15 | 121.466 | C9 | C13 | C11 | 120.026 | |
C9 | C13 | H23 | 120.079 | C10 | C6 | H16 | 121.466 | |
C10 | C14 | C12 | 120.026 | C10 | C14 | H24 | 120.079 | |
C11 | C7 | H17 | 121.451 | C11 | C13 | H23 | 119.895 | |
C12 | C8 | H18 | 121.451 | C12 | C14 | H24 | 119.895 | |
C13 | C9 | H19 | 120.274 | C13 | C11 | H21 | 119.864 | |
C14 | C10 | H20 | 120.274 | C14 | C12 | H22 | 119.864 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.307 | |||
2 | N | -0.307 | |||
3 | C | 0.269 | |||
4 | C | 0.269 | |||
5 | C | -0.144 | |||
6 | C | -0.144 | |||
7 | C | -0.127 | |||
8 | C | -0.127 | |||
9 | C | -0.143 | |||
10 | C | -0.143 | |||
11 | C | -0.150 | |||
12 | C | -0.150 | |||
13 | C | -0.122 | |||
14 | C | -0.122 | |||
15 | H | 0.146 | |||
16 | H | 0.146 | |||
17 | H | 0.159 | |||
18 | H | 0.159 | |||
19 | H | 0.140 | |||
20 | H | 0.140 | |||
21 | H | 0.141 | |||
22 | H | 0.141 | |||
23 | H | 0.139 | |||
24 | H | 0.139 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 36.923 | 12.720 | 0.000 |
y | 12.720 | 31.362 | 0.000 |
z | 0.000 | 0.000 | 6.761 |
<r2> | 1103.865 |
---|---|
(<r2>)1/2 | 33.224 |