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 | -572.553618 |
Energy at 298.15K | -572.565160 |
HF Energy | -572.553618 |
Nuclear repulsion energy | 752.970875 |
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 | 3229 | 3075 | 0.00 | |||
2 | Ag | 3215 | 3062 | 0.00 | |||
3 | Ag | 3206 | 3053 | 0.00 | |||
4 | Ag | 3197 | 3045 | 0.00 | |||
5 | Ag | 3188 | 3036 | 0.00 | |||
6 | Ag | 1701 | 1620 | 0.00 | |||
7 | Ag | 1676 | 1596 | 0.00 | |||
8 | Ag | 1640 | 1562 | 0.00 | |||
9 | Ag | 1523 | 1451 | 0.00 | |||
10 | Ag | 1499 | 1427 | 0.00 | |||
11 | Ag | 1358 | 1294 | 0.00 | |||
12 | Ag | 1332 | 1269 | 0.00 | |||
13 | Ag | 1224 | 1166 | 0.00 | |||
14 | Ag | 1177 | 1121 | 0.00 | |||
15 | Ag | 1174 | 1118 | 0.00 | |||
16 | Ag | 1103 | 1050 | 0.00 | |||
17 | Ag | 1057 | 1007 | 0.00 | |||
18 | Ag | 1019 | 971 | 0.00 | |||
19 | Ag | 950 | 904 | 0.00 | |||
20 | Ag | 681 | 649 | 0.00 | |||
21 | Ag | 620 | 590 | 0.00 | |||
22 | Ag | 308 | 293 | 0.00 | |||
23 | Ag | 229 | 218 | 0.00 | |||
24 | Au | 1028 | 980 | 1.09 | |||
25 | Au | 1002 | 954 | 0.05 | |||
26 | Au | 974 | 927 | 7.35 | |||
27 | Au | 882 | 840 | 0.02 | |||
28 | Au | 819 | 780 | 48.16 | |||
29 | Au | 719 | 684 | 62.12 | |||
30 | Au | 570 | 543 | 10.76 | |||
31 | Au | 421 | 401 | 0.01 | |||
32 | Au | 314 | 299 | 0.56 | |||
33 | Au | 69 | 66 | 1.13 | |||
34 | Au | 33 | 32 | 0.02 | |||
35 | Bg | 1028 | 979 | 0.00 | |||
36 | Bg | 1002 | 954 | 0.00 | |||
37 | Bg | 968 | 922 | 0.00 | |||
38 | Bg | 883 | 841 | 0.00 | |||
39 | Bg | 798 | 760 | 0.00 | |||
40 | Bg | 714 | 680 | 0.00 | |||
41 | Bg | 498 | 475 | 0.00 | |||
42 | Bg | 423 | 403 | 0.00 | |||
43 | Bg | 264 | 251 | 0.00 | |||
44 | Bg | 101 | 96 | 0.00 | |||
45 | Bu | 3229 | 3075 | 6.88 | |||
46 | Bu | 3215 | 3062 | 24.13 | |||
47 | Bu | 3206 | 3053 | 19.29 | |||
48 | Bu | 3197 | 3045 | 9.79 | |||
49 | Bu | 3188 | 3036 | 1.48 | |||
50 | Bu | 1682 | 1602 | 0.58 | |||
51 | Bu | 1667 | 1588 | 4.86 | |||
52 | Bu | 1534 | 1461 | 19.17 | |||
53 | Bu | 1496 | 1425 | 15.04 | |||
54 | Bu | 1355 | 1291 | 7.95 | |||
55 | Bu | 1325 | 1262 | 1.64 | |||
56 | Bu | 1276 | 1216 | 17.04 | |||
57 | Bu | 1177 | 1121 | 6.88 | |||
58 | Bu | 1173 | 1117 | 16.16 | |||
59 | Bu | 1106 | 1053 | 11.37 | |||
60 | Bu | 1057 | 1007 | 9.36 | |||
61 | Bu | 1018 | 969 | 3.80 | |||
62 | Bu | 846 | 806 | 0.46 | |||
63 | Bu | 627 | 597 | 0.60 | |||
64 | Bu | 545 | 519 | 3.05 | |||
65 | Bu | 530 | 505 | 22.10 | |||
66 | Bu | 83 | 79 | 1.70 |
A | B | C |
---|---|---|
0.09206 | 0.00983 | 0.00888 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.008 | 0.620 | 0.000 |
N2 | 0.008 | -0.620 | 0.000 |
C3 | 1.279 | 1.230 | 0.000 |
C4 | -1.279 | -1.230 | 0.000 |
C5 | 1.281 | 2.620 | 0.000 |
C6 | -1.281 | -2.620 | 0.000 |
C7 | 2.483 | 0.524 | 0.000 |
C8 | -2.483 | -0.524 | 0.000 |
C9 | 2.483 | 3.314 | 0.000 |
C10 | -2.483 | -3.314 | 0.000 |
C11 | 3.679 | 1.221 | 0.000 |
C12 | -3.679 | -1.221 | 0.000 |
C13 | 3.682 | 2.615 | 0.000 |
C14 | -3.682 | -2.615 | 0.000 |
H15 | 0.326 | 3.134 | 0.000 |
H16 | -0.326 | -3.134 | 0.000 |
H17 | 2.456 | -0.558 | 0.000 |
H18 | -2.456 | 0.558 | 0.000 |
H19 | 2.483 | 4.398 | 0.000 |
H20 | -2.483 | -4.398 | 0.000 |
H21 | 4.617 | 0.679 | 0.000 |
H22 | -4.617 | -0.679 | 0.000 |
H23 | 4.624 | 3.153 | 0.000 |
H24 | -4.624 | -3.153 | 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 | 1.2409 | 1.4235 | 2.2446 | 2.3790 | 3.4817 | 2.4925 | 2.7267 | 3.6688 | 4.6483 | 3.7350 | 4.1067 | 4.1946 | 4.8958 | 2.5357 | 3.7679 | 2.7315 | 2.4493 | 4.5249 | 5.5956 | 4.6256 | 4.7892 | 5.2785 | 5.9617 | N2 | 1.2409 | 2.2446 | 1.4235 | 3.4817 | 2.3790 | 2.7267 | 2.4925 | 4.6483 | 3.6688 | 4.1067 | 3.7350 | 4.8958 | 4.1946 | 3.7679 | 2.5357 | 2.4493 | 2.7315 | 5.5956 | 4.5249 | 4.7892 | 4.6256 | 5.9617 | 5.2785 | C3 | 1.4235 | 2.2446 | 3.5482 | 1.3906 | 4.6231 | 1.3958 | 4.1502 | 2.4073 | 5.8989 | 2.3998 | 5.5300 | 2.7742 | 6.2764 | 2.1293 | 4.6495 | 2.1410 | 3.7949 | 3.3894 | 6.7692 | 3.3838 | 6.1973 | 3.8583 | 7.3514 | C4 | 2.2446 | 1.4235 | 3.5482 | 4.6231 | 1.3906 | 4.1502 | 1.3958 | 5.8989 | 2.4073 | 5.5300 | 2.3998 | 6.2764 | 2.7742 | 4.6495 | 2.1293 | 3.7949 | 2.1410 | 6.7692 | 3.3894 | 6.1973 | 3.3838 | 7.3514 | 3.8583 | C5 | 2.3790 | 3.4817 | 1.3906 | 4.6231 | 5.8331 | 2.4167 | 4.9041 | 1.3881 | 7.0273 | 2.7763 | 6.2729 | 2.4016 | 7.2138 | 1.0841 | 5.9745 | 3.3890 | 4.2682 | 2.1461 | 7.9638 | 3.8604 | 6.7580 | 3.3851 | 8.2576 | C6 | 3.4817 | 2.3790 | 4.6231 | 1.3906 | 5.8331 | 4.9041 | 2.4167 | 7.0273 | 1.3881 | 6.2729 | 2.7763 | 7.2138 | 2.4016 | 5.9745 | 1.0841 | 4.2682 | 3.3890 | 7.9638 | 2.1461 | 6.7580 | 3.8604 | 8.2576 | 3.3851 | C7 | 2.4925 | 2.7267 | 1.3958 | 4.1502 | 2.4167 | 4.9041 | 5.0750 | 2.7904 | 6.2761 | 1.3841 | 6.4037 | 2.4106 | 6.9181 | 3.3860 | 4.6120 | 1.0824 | 4.9393 | 3.8741 | 6.9917 | 2.1401 | 7.2014 | 3.3903 | 8.0012 | C8 | 2.7267 | 2.4925 | 4.1502 | 1.3958 | 4.9041 | 2.4167 | 5.0750 | 6.2761 | 2.7904 | 6.4037 | 1.3841 | 6.9181 | 2.4106 | 4.6120 | 3.3860 | 4.9393 | 1.0824 | 6.9917 | 3.8741 | 7.2014 | 2.1401 | 8.0012 | 3.3903 | C9 | 3.6688 | 4.6483 | 2.4073 | 5.8989 | 1.3881 | 7.0273 | 2.7904 | 6.2761 | 8.2822 | 2.4106 | 7.6506 | 1.3885 | 8.5535 | 2.1643 | 7.0335 | 3.8726 | 5.6560 | 1.0838 | 9.1727 | 3.3914 | 8.1460 | 2.1468 | 9.6085 | C10 | 4.6483 | 3.6688 | 5.8989 | 2.4073 | 7.0273 | 1.3881 | 6.2761 | 2.7904 | 8.2822 | 7.6506 | 2.4106 | 8.5535 | 1.3885 | 7.0335 | 2.1643 | 5.6560 | 3.8726 | 9.1727 | 1.0838 | 8.1460 | 3.3914 | 9.6085 | 2.1468 | C11 | 3.7350 | 4.1067 | 2.3998 | 5.5300 | 2.7763 | 6.2729 | 1.3841 | 6.4037 | 2.4106 | 7.6506 | 7.7518 | 1.3938 | 8.3004 | 3.8599 | 5.9164 | 2.1586 | 6.1705 | 3.3944 | 8.3389 | 1.0842 | 8.5107 | 2.1505 | 9.3838 | C12 | 4.1067 | 3.7350 | 5.5300 | 2.3998 | 6.2729 | 2.7763 | 6.4037 | 1.3841 | 7.6506 | 2.4106 | 7.7518 | 8.3004 | 1.3938 | 5.9164 | 3.8599 | 6.1705 | 2.1586 | 8.3389 | 3.3944 | 8.5107 | 1.0842 | 9.3838 | 2.1505 | C13 | 4.1946 | 4.8958 | 2.7742 | 6.2764 | 2.4016 | 7.2138 | 2.4106 | 6.9181 | 1.3885 | 8.5535 | 1.3938 | 8.3004 | 9.0326 | 3.3962 | 7.0084 | 3.4017 | 6.4740 | 2.1489 | 9.3376 | 2.1500 | 8.9293 | 1.0841 | 10.1120 | C14 | 4.8958 | 4.1946 | 6.2764 | 2.7742 | 7.2138 | 2.4016 | 6.9181 | 2.4106 | 8.5535 | 1.3885 | 8.3004 | 1.3938 | 9.0326 | 7.0084 | 3.3962 | 6.4740 | 3.4017 | 9.3376 | 2.1489 | 8.9293 | 2.1500 | 10.1120 | 1.0841 | H15 | 2.5357 | 3.7679 | 2.1293 | 4.6495 | 1.0841 | 5.9745 | 3.3860 | 4.6120 | 2.1643 | 7.0335 | 3.8599 | 5.9164 | 3.3962 | 7.0084 | 6.3019 | 4.2628 | 3.7916 | 2.5000 | 8.0388 | 4.9440 | 6.2430 | 4.2976 | 8.0014 | H16 | 3.7679 | 2.5357 | 4.6495 | 2.1293 | 5.9745 | 1.0841 | 4.6120 | 3.3860 | 7.0335 | 2.1643 | 5.9164 | 3.8599 | 7.0084 | 3.3962 | 6.3019 | 3.7916 | 4.2628 | 8.0388 | 2.5000 | 6.2430 | 4.9440 | 8.0014 | 4.2976 | H17 | 2.7315 | 2.4493 | 2.1410 | 3.7949 | 3.3890 | 4.2682 | 1.0824 | 4.9393 | 3.8726 | 5.6560 | 2.1586 | 6.1705 | 3.4017 | 6.4740 | 4.2628 | 3.7916 | 5.0379 | 4.9563 | 6.2562 | 2.4901 | 7.0747 | 4.2975 | 7.5403 | H18 | 2.4493 | 2.7315 | 3.7949 | 2.1410 | 4.2682 | 3.3890 | 4.9393 | 1.0824 | 5.6560 | 3.8726 | 6.1705 | 2.1586 | 6.4740 | 3.4017 | 3.7916 | 4.2628 | 5.0379 | 6.2562 | 4.9563 | 7.0747 | 2.4901 | 7.5403 | 4.2975 | H19 | 4.5249 | 5.5956 | 3.3894 | 6.7692 | 2.1461 | 7.9638 | 3.8741 | 6.9917 | 1.0838 | 9.1727 | 3.3944 | 8.3389 | 2.1489 | 9.3376 | 2.5000 | 8.0388 | 4.9563 | 6.2562 | 10.1010 | 4.2881 | 8.7286 | 2.4765 | 10.3691 | H20 | 5.5956 | 4.5249 | 6.7692 | 3.3894 | 7.9638 | 2.1461 | 6.9917 | 3.8741 | 9.1727 | 1.0838 | 8.3389 | 3.3944 | 9.3376 | 2.1489 | 8.0388 | 2.5000 | 6.2562 | 4.9563 | 10.1010 | 8.7286 | 4.2881 | 10.3691 | 2.4765 | H21 | 4.6256 | 4.7892 | 3.3838 | 6.1973 | 3.8604 | 6.7580 | 2.1401 | 7.2014 | 3.3914 | 8.1460 | 1.0842 | 8.5107 | 2.1500 | 8.9293 | 4.9440 | 6.2430 | 2.4901 | 7.0747 | 4.2881 | 8.7286 | 9.3340 | 2.4739 | 10.0038 | H22 | 4.7892 | 4.6256 | 6.1973 | 3.3838 | 6.7580 | 3.8604 | 7.2014 | 2.1401 | 8.1460 | 3.3914 | 8.5107 | 1.0842 | 8.9293 | 2.1500 | 6.2430 | 4.9440 | 7.0747 | 2.4901 | 8.7286 | 4.2881 | 9.3340 | 10.0038 | 2.4739 | H23 | 5.2785 | 5.9617 | 3.8583 | 7.3514 | 3.3851 | 8.2576 | 3.3903 | 8.0012 | 2.1468 | 9.6085 | 2.1505 | 9.3838 | 1.0841 | 10.1120 | 4.2976 | 8.0014 | 4.2975 | 7.5403 | 2.4765 | 10.3691 | 2.4739 | 10.0038 | 11.1924 | H24 | 5.9617 | 5.2785 | 7.3514 | 3.8583 | 8.2576 | 3.3851 | 8.0012 | 3.3903 | 9.6085 | 2.1468 | 9.3838 | 2.1505 | 10.1120 | 1.0841 | 8.0014 | 4.2976 | 7.5403 | 4.2975 | 10.3691 | 2.4765 | 10.0038 | 2.4739 | 11.1924 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 114.623 | N1 | C3 | C5 | 115.427 | |
N1 | C3 | C7 | 124.275 | N2 | N1 | C3 | 114.623 | |
N2 | C4 | C6 | 115.427 | N2 | C4 | C8 | 124.275 | |
C3 | C5 | C9 | 120.076 | C3 | C5 | H15 | 118.206 | |
C3 | C7 | C11 | 119.373 | C3 | C7 | H17 | 118.976 | |
C4 | C6 | C10 | 120.076 | C4 | C6 | H16 | 118.206 | |
C4 | C8 | C12 | 119.373 | C4 | C8 | H18 | 118.976 | |
C5 | C3 | C7 | 120.298 | C5 | C9 | C13 | 119.761 | |
C5 | C9 | H19 | 120.003 | C6 | C4 | C8 | 120.298 | |
C6 | C10 | C14 | 119.761 | C6 | C10 | H20 | 120.003 | |
C7 | C11 | C13 | 120.403 | C7 | C11 | H21 | 119.744 | |
C8 | C12 | C14 | 120.403 | C8 | C12 | H22 | 119.744 | |
C9 | C5 | H15 | 121.718 | C9 | C13 | C11 | 120.089 | |
C9 | C13 | H23 | 120.011 | C10 | C6 | H16 | 121.718 | |
C10 | C14 | C12 | 120.089 | C10 | C14 | H24 | 120.011 | |
C11 | C7 | H17 | 121.651 | C11 | C13 | H23 | 119.900 | |
C12 | C8 | H18 | 121.651 | C12 | C14 | H24 | 119.900 | |
C13 | C9 | H19 | 120.237 | C13 | C11 | H21 | 119.853 | |
C14 | C10 | H20 | 120.237 | C14 | C12 | H22 | 119.853 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.246 | |||
2 | N | -0.246 | |||
3 | C | 0.317 | |||
4 | C | 0.317 | |||
5 | C | -0.173 | |||
6 | C | -0.173 | |||
7 | C | -0.177 | |||
8 | C | -0.177 | |||
9 | C | -0.123 | |||
10 | C | -0.123 | |||
11 | C | -0.125 | |||
12 | C | -0.125 | |||
13 | C | -0.131 | |||
14 | C | -0.131 | |||
15 | H | 0.132 | |||
16 | H | 0.132 | |||
17 | H | 0.145 | |||
18 | H | 0.145 | |||
19 | H | 0.128 | |||
20 | H | 0.128 | |||
21 | H | 0.128 | |||
22 | H | 0.128 | |||
23 | H | 0.127 | |||
24 | H | 0.127 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 31.687 | 8.996 | 0.000 |
y | 8.996 | 28.342 | 0.000 |
z | 0.000 | 0.000 | 8.161 |
<r2> | 1088.792 |
---|---|
(<r2>)1/2 | 32.997 |