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 | -568.884730 |
Energy at 298.15K | -568.896078 |
HF Energy | -568.884730 |
Nuclear repulsion energy | 743.815135 |
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 | 3165 | 3136 | 0.00 | |||
2 | Ag | 3156 | 3127 | 0.00 | |||
3 | Ag | 3144 | 3115 | 0.00 | |||
4 | Ag | 3132 | 3104 | 0.00 | |||
5 | Ag | 3122 | 3094 | 0.00 | |||
6 | Ag | 1581 | 1567 | 0.00 | |||
7 | Ag | 1563 | 1549 | 0.00 | |||
8 | Ag | 1479 | 1466 | 0.00 | |||
9 | Ag | 1464 | 1451 | 0.00 | |||
10 | Ag | 1340 | 1327 | 0.00 | |||
11 | Ag | 1337 | 1325 | 0.00 | |||
12 | Ag | 1250 | 1238 | 0.00 | |||
13 | Ag | 1192 | 1181 | 0.00 | |||
14 | Ag | 1190 | 1180 | 0.00 | |||
15 | Ag | 1109 | 1099 | 0.00 | |||
16 | Ag | 1079 | 1069 | 0.00 | |||
17 | Ag | 1022 | 1012 | 0.00 | |||
18 | Ag | 1005 | 996 | 0.00 | |||
19 | Ag | 898 | 890 | 0.00 | |||
20 | Ag | 679 | 673 | 0.00 | |||
21 | Ag | 627 | 622 | 0.00 | |||
22 | Ag | 297 | 294 | 0.00 | |||
23 | Ag | 215 | 213 | 0.00 | |||
24 | Au | 1017 | 1007 | 5.35 | |||
25 | Au | 988 | 979 | 0.04 | |||
26 | Au | 950 | 942 | 13.69 | |||
27 | Au | 851 | 843 | 0.00 | |||
28 | Au | 800 | 793 | 48.47 | |||
29 | Au | 705 | 699 | 125.44 | |||
30 | Au | 549 | 544 | 18.08 | |||
31 | Au | 415 | 411 | 0.00 | |||
32 | Au | 299 | 296 | 0.62 | |||
33 | Au | 63 | 63 | 1.66 | |||
34 | Au | 38 | 37 | 0.15 | |||
35 | Bg | 1015 | 1006 | 0.00 | |||
36 | Bg | 988 | 979 | 0.00 | |||
37 | Bg | 944 | 936 | 0.00 | |||
38 | Bg | 852 | 844 | 0.00 | |||
39 | Bg | 781 | 774 | 0.00 | |||
40 | Bg | 703 | 697 | 0.00 | |||
41 | Bg | 489 | 484 | 0.00 | |||
42 | Bg | 419 | 415 | 0.00 | |||
43 | Bg | 263 | 261 | 0.00 | |||
44 | Bg | 131 | 129 | 0.00 | |||
45 | Bu | 3165 | 3136 | 13.82 | |||
46 | Bu | 3156 | 3127 | 26.30 | |||
47 | Bu | 3144 | 3115 | 30.43 | |||
48 | Bu | 3132 | 3104 | 15.21 | |||
49 | Bu | 3122 | 3093 | 3.28 | |||
50 | Bu | 1581 | 1566 | 4.13 | |||
51 | Bu | 1562 | 1547 | 6.40 | |||
52 | Bu | 1483 | 1469 | 22.29 | |||
53 | Bu | 1458 | 1445 | 17.01 | |||
54 | Bu | 1337 | 1325 | 7.94 | |||
55 | Bu | 1325 | 1313 | 2.00 | |||
56 | Bu | 1215 | 1203 | 3.69 | |||
57 | Bu | 1192 | 1181 | 0.30 | |||
58 | Bu | 1156 | 1146 | 60.32 | |||
59 | Bu | 1083 | 1073 | 17.93 | |||
60 | Bu | 1021 | 1012 | 18.32 | |||
61 | Bu | 1006 | 997 | 0.72 | |||
62 | Bu | 815 | 807 | 0.59 | |||
63 | Bu | 633 | 627 | 0.44 | |||
64 | Bu | 543 | 538 | 9.97 | |||
65 | Bu | 514 | 510 | 21.58 | |||
66 | Bu | 80 | 80 | 1.72 |
A | B | C |
---|---|---|
0.08973 | 0.00961 | 0.00868 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.026 | 0.657 | 0.000 |
N2 | 0.026 | -0.657 | 0.000 |
C3 | 1.268 | 1.269 | 0.000 |
C4 | -1.268 | -1.269 | 0.000 |
C5 | 1.276 | 2.679 | 0.000 |
C6 | -1.276 | -2.679 | 0.000 |
C7 | 2.490 | 0.561 | 0.000 |
C8 | -2.490 | -0.561 | 0.000 |
C9 | 2.490 | 3.377 | 0.000 |
C10 | -2.490 | -3.377 | 0.000 |
C11 | 3.700 | 1.259 | 0.000 |
C12 | -3.700 | -1.259 | 0.000 |
C13 | 3.704 | 2.669 | 0.000 |
C14 | -3.704 | -2.669 | 0.000 |
H15 | 0.314 | 3.195 | 0.000 |
H16 | -0.314 | -3.195 | 0.000 |
H17 | 2.444 | -0.529 | 0.000 |
H18 | -2.444 | 0.529 | 0.000 |
H19 | 2.492 | 4.470 | 0.000 |
H20 | -2.492 | -4.470 | 0.000 |
H21 | 4.646 | 0.711 | 0.000 |
H22 | -4.646 | -0.711 | 0.000 |
H23 | 4.653 | 3.212 | 0.000 |
H24 | -4.653 | -3.212 | 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 | 1.3151 | 1.4313 | 2.2915 | 2.4051 | 3.5625 | 2.5182 | 2.7487 | 3.7058 | 4.7274 | 3.7743 | 4.1431 | 4.2388 | 4.9592 | 2.5605 | 3.8627 | 2.7406 | 2.4216 | 4.5696 | 5.6893 | 4.6725 | 4.8181 | 5.3314 | 6.0313 | N2 | 1.3151 | 2.2915 | 1.4313 | 3.5625 | 2.4051 | 2.7487 | 2.5182 | 4.7274 | 3.7058 | 4.1431 | 3.7743 | 4.9592 | 4.2388 | 3.8627 | 2.5605 | 2.4216 | 2.7406 | 5.6893 | 4.5696 | 4.8181 | 4.6725 | 6.0313 | 5.3314 | C3 | 1.4313 | 2.2915 | 3.5874 | 1.4100 | 4.6966 | 1.4127 | 4.1798 | 2.4372 | 5.9759 | 2.4322 | 5.5736 | 2.8105 | 6.3429 | 2.1491 | 4.7358 | 2.1488 | 3.7852 | 3.4272 | 6.8610 | 3.4241 | 6.2363 | 3.9034 | 7.4253 | C4 | 2.2915 | 1.4313 | 3.5874 | 4.6966 | 1.4100 | 4.1798 | 1.4127 | 5.9759 | 2.4372 | 5.5736 | 2.4322 | 6.3429 | 2.8105 | 4.7358 | 2.1491 | 3.7852 | 2.1488 | 6.8610 | 3.4272 | 6.2363 | 3.4241 | 7.4253 | 3.9034 | C5 | 2.4051 | 3.5625 | 1.4100 | 4.6966 | 5.9349 | 2.4411 | 4.9684 | 1.4006 | 7.1321 | 2.8091 | 6.3456 | 2.4283 | 7.3083 | 1.0920 | 6.0853 | 3.4140 | 4.2973 | 2.1648 | 8.0814 | 3.9022 | 6.8239 | 3.4188 | 8.3582 | C6 | 3.5625 | 2.4051 | 4.6966 | 1.4100 | 5.9349 | 4.9684 | 2.4411 | 7.1321 | 1.4006 | 6.3456 | 2.8091 | 7.3083 | 2.4283 | 6.0853 | 1.0920 | 4.2973 | 3.4140 | 8.0814 | 2.1648 | 6.8239 | 3.9022 | 8.3582 | 3.4188 | C7 | 2.5182 | 2.7487 | 1.4127 | 4.1798 | 2.4411 | 4.9684 | 5.1053 | 2.8162 | 6.3496 | 1.3963 | 6.4520 | 2.4328 | 6.9864 | 3.4166 | 4.6873 | 1.0910 | 4.9348 | 3.9087 | 7.0808 | 2.1610 | 7.2487 | 3.4211 | 8.0786 | C8 | 2.7487 | 2.5182 | 4.1798 | 1.4127 | 4.9684 | 2.4411 | 5.1053 | 6.3496 | 2.8162 | 6.4520 | 1.3963 | 6.9864 | 2.4328 | 4.6873 | 3.4166 | 4.9348 | 1.0910 | 7.0808 | 3.9087 | 7.2487 | 2.1610 | 8.0786 | 3.4211 | C9 | 3.7058 | 4.7274 | 2.4372 | 5.9759 | 1.4006 | 7.1321 | 2.8162 | 6.3496 | 8.3925 | 2.4396 | 7.7338 | 1.4056 | 8.6567 | 2.1841 | 7.1455 | 3.9065 | 5.6979 | 1.0925 | 9.2956 | 3.4286 | 8.2245 | 2.1694 | 9.7184 | C10 | 4.7274 | 3.7058 | 5.9759 | 2.4372 | 7.1321 | 1.4006 | 6.3496 | 2.8162 | 8.3925 | 7.7338 | 2.4396 | 8.6567 | 1.4056 | 7.1455 | 2.1841 | 5.6979 | 3.9065 | 9.2956 | 1.0925 | 8.2245 | 3.4286 | 9.7184 | 2.1694 | C11 | 3.7743 | 4.1431 | 2.4322 | 5.5736 | 2.8091 | 6.3456 | 1.3963 | 6.4520 | 2.4396 | 7.7338 | 7.8161 | 1.4105 | 8.3817 | 3.9005 | 5.9953 | 2.1843 | 6.1875 | 3.4307 | 8.4357 | 1.0932 | 8.5751 | 2.1733 | 9.4741 | C12 | 4.1431 | 3.7743 | 5.5736 | 2.4322 | 6.3456 | 2.8091 | 6.4520 | 1.3963 | 7.7338 | 2.4396 | 7.8161 | 8.3817 | 1.4105 | 5.9953 | 3.9005 | 6.1875 | 2.1843 | 8.4357 | 3.4307 | 8.5751 | 1.0932 | 9.4741 | 2.1733 | C13 | 4.2388 | 4.9592 | 2.8105 | 6.3429 | 2.4283 | 7.3083 | 2.4328 | 6.9864 | 1.4056 | 8.6567 | 1.4105 | 8.3817 | 9.1320 | 3.4312 | 7.1088 | 3.4374 | 6.5109 | 2.1706 | 9.4536 | 2.1726 | 9.0088 | 1.0929 | 10.2195 | C14 | 4.9592 | 4.2388 | 6.3429 | 2.8105 | 7.3083 | 2.4283 | 6.9864 | 2.4328 | 8.6567 | 1.4056 | 8.3817 | 1.4105 | 9.1320 | 7.1088 | 3.4312 | 6.5109 | 3.4374 | 9.4536 | 2.1706 | 9.0088 | 2.1726 | 10.2195 | 1.0929 | H15 | 2.5605 | 3.8627 | 2.1491 | 4.7358 | 1.0920 | 6.0853 | 3.4166 | 4.6873 | 2.1841 | 7.1455 | 3.9005 | 5.9953 | 3.4312 | 7.1088 | 6.4205 | 4.2902 | 3.8361 | 2.5243 | 8.1624 | 4.9936 | 6.3132 | 4.3395 | 8.1066 | H16 | 3.8627 | 2.5605 | 4.7358 | 2.1491 | 6.0853 | 1.0920 | 4.6873 | 3.4166 | 7.1455 | 2.1841 | 5.9953 | 3.9005 | 7.1088 | 3.4312 | 6.4205 | 3.8361 | 4.2902 | 8.1624 | 2.5243 | 6.3132 | 4.9936 | 8.1066 | 4.3395 | H17 | 2.7406 | 2.4216 | 2.1488 | 3.7852 | 3.4140 | 4.2973 | 1.0910 | 4.9348 | 3.9065 | 5.6979 | 2.1843 | 6.1875 | 3.4374 | 6.5109 | 4.2902 | 3.8361 | 5.0021 | 4.9990 | 6.3170 | 2.5267 | 7.0928 | 4.3440 | 7.5879 | H18 | 2.4216 | 2.7406 | 3.7852 | 2.1488 | 4.2973 | 3.4140 | 4.9348 | 1.0910 | 5.6979 | 3.9065 | 6.1875 | 2.1843 | 6.5109 | 3.4374 | 3.8361 | 4.2902 | 5.0021 | 6.3170 | 4.9990 | 7.0928 | 2.5267 | 7.5879 | 4.3440 | H19 | 4.5696 | 5.6893 | 3.4272 | 6.8610 | 2.1648 | 8.0814 | 3.9087 | 7.0808 | 1.0925 | 9.2956 | 3.4307 | 8.4357 | 2.1706 | 9.4536 | 2.5243 | 8.1624 | 4.9990 | 6.3170 | 10.2357 | 4.3319 | 8.8205 | 2.5005 | 10.4913 | H20 | 5.6893 | 4.5696 | 6.8610 | 3.4272 | 8.0814 | 2.1648 | 7.0808 | 3.9087 | 9.2956 | 1.0925 | 8.4357 | 3.4307 | 9.4536 | 2.1706 | 8.1624 | 2.5243 | 6.3170 | 4.9990 | 10.2357 | 8.8205 | 4.3319 | 10.4913 | 2.5005 | H21 | 4.6725 | 4.8181 | 3.4241 | 6.2363 | 3.9022 | 6.8239 | 2.1610 | 7.2487 | 3.4286 | 8.2245 | 1.0932 | 8.5751 | 2.1726 | 9.0088 | 4.9936 | 6.3132 | 2.5267 | 7.0928 | 4.3319 | 8.8205 | 9.4001 | 2.5005 | 10.0928 | H22 | 4.8181 | 4.6725 | 6.2363 | 3.4241 | 6.8239 | 3.9022 | 7.2487 | 2.1610 | 8.2245 | 3.4286 | 8.5751 | 1.0932 | 9.0088 | 2.1726 | 6.3132 | 4.9936 | 7.0928 | 2.5267 | 8.8205 | 4.3319 | 9.4001 | 10.0928 | 2.5005 | H23 | 5.3314 | 6.0313 | 3.9034 | 7.4253 | 3.4188 | 8.3582 | 3.4211 | 8.0786 | 2.1694 | 9.7184 | 2.1733 | 9.4741 | 1.0929 | 10.2195 | 4.3395 | 8.1066 | 4.3440 | 7.5879 | 2.5005 | 10.4913 | 2.5005 | 10.0928 | 11.3081 | H24 | 6.0313 | 5.3314 | 7.4253 | 3.9034 | 8.3582 | 3.4188 | 8.0786 | 3.4211 | 9.7184 | 2.1694 | 9.4741 | 2.1733 | 10.2195 | 1.0929 | 8.1066 | 4.3395 | 7.5879 | 4.3440 | 10.4913 | 2.5005 | 10.0928 | 2.5005 | 11.3081 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 113.030 | N1 | C3 | C5 | 115.664 | |
N1 | C3 | C7 | 124.614 | N2 | N1 | C3 | 113.030 | |
N2 | C4 | C6 | 115.664 | N2 | C4 | C8 | 124.614 | |
C3 | C5 | C9 | 120.258 | C3 | C5 | H15 | 117.845 | |
C3 | C7 | C11 | 119.958 | C3 | C7 | H17 | 117.670 | |
C4 | C6 | C10 | 120.258 | C4 | C6 | H16 | 117.845 | |
C4 | C8 | C12 | 119.958 | C4 | C8 | H18 | 117.670 | |
C5 | C3 | C7 | 119.722 | C5 | C9 | C13 | 119.840 | |
C5 | C9 | H19 | 120.021 | C6 | C4 | C8 | 119.722 | |
C6 | C10 | C14 | 119.840 | C6 | C10 | H20 | 120.021 | |
C7 | C11 | C13 | 120.162 | C7 | C11 | H21 | 119.972 | |
C8 | C12 | C14 | 120.162 | C8 | C12 | H22 | 119.972 | |
C9 | C5 | H15 | 121.896 | C9 | C13 | C11 | 120.059 | |
C9 | C13 | H23 | 119.994 | C10 | C6 | H16 | 121.896 | |
C10 | C14 | C12 | 120.059 | C10 | C14 | H24 | 119.994 | |
C11 | C7 | H17 | 122.372 | C11 | C13 | H23 | 119.948 | |
C12 | C8 | H18 | 122.372 | C12 | C14 | H24 | 119.948 | |
C13 | C9 | H19 | 120.139 | C13 | C11 | H21 | 119.865 | |
C14 | C10 | H20 | 120.139 | C14 | C12 | H22 | 119.865 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.333 | |||
2 | N | -0.333 | |||
3 | C | 0.211 | |||
4 | C | 0.211 | |||
5 | C | -0.163 | |||
6 | C | -0.163 | |||
7 | C | -0.164 | |||
8 | C | -0.164 | |||
9 | C | -0.205 | |||
10 | C | -0.205 | |||
11 | C | -0.206 | |||
12 | C | -0.206 | |||
13 | C | -0.187 | |||
14 | C | -0.187 | |||
15 | H | 0.212 | |||
16 | H | 0.212 | |||
17 | H | 0.222 | |||
18 | H | 0.222 | |||
19 | H | 0.205 | |||
20 | H | 0.205 | |||
21 | H | 0.205 | |||
22 | H | 0.205 | |||
23 | H | 0.204 | |||
24 | H | 0.204 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 35.272 | 12.658 | 0.000 |
y | 12.658 | 30.452 | 0.000 |
z | 0.000 | 0.000 | 5.061 |
<r2> | 1112.580 |
---|---|
(<r2>)1/2 | 33.355 |