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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -273.606263 |
Energy at 298.15K | -273.623038 |
HF Energy | -273.606263 |
Nuclear repulsion energy | 328.659673 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3089 | 2964 | 0.03 | |||
2 | A | 3085 | 2960 | 20.20 | |||
3 | A | 3071 | 2946 | 63.81 | |||
4 | A | 3053 | 2929 | 18.23 | |||
5 | A | 3044 | 2921 | 9.76 | |||
6 | A | 3037 | 2913 | 0.28 | |||
7 | A | 3035 | 2912 | 21.38 | |||
8 | A | 1560 | 1497 | 0.59 | |||
9 | A | 1544 | 1481 | 7.63 | |||
10 | A | 1539 | 1477 | 0.96 | |||
11 | A | 1536 | 1474 | 1.26 | |||
12 | A | 1420 | 1363 | 0.05 | |||
13 | A | 1414 | 1356 | 0.01 | |||
14 | A | 1391 | 1335 | 0.20 | |||
15 | A | 1351 | 1296 | 0.19 | |||
16 | A | 1342 | 1288 | 0.65 | |||
17 | A | 1263 | 1211 | 0.02 | |||
18 | A | 1254 | 1203 | 0.15 | |||
19 | A | 1130 | 1084 | 0.06 | |||
20 | A | 1080 | 1036 | 2.13 | |||
21 | A | 1024 | 983 | 0.15 | |||
22 | A | 981 | 942 | 2.54 | |||
23 | A | 868 | 832 | 1.29 | |||
24 | A | 836 | 802 | 2.07 | |||
25 | A | 738 | 709 | 0.01 | |||
26 | A | 521 | 500 | 0.45 | |||
27 | A | 407 | 391 | 0.01 | |||
28 | A | 303 | 291 | 0.02 | |||
29 | A | 165 | 158 | 0.02 | |||
30 | B | 3103 | 2977 | 109.79 | |||
31 | B | 3091 | 2965 | 45.85 | |||
32 | B | 3080 | 2955 | 50.57 | |||
33 | B | 3069 | 2945 | 14.70 | |||
34 | B | 3044 | 2920 | 30.28 | |||
35 | B | 3042 | 2918 | 21.93 | |||
36 | B | 3030 | 2907 | 15.71 | |||
37 | B | 1562 | 1498 | 32.31 | |||
38 | B | 1536 | 1473 | 8.45 | |||
39 | B | 1534 | 1472 | 4.96 | |||
40 | B | 1429 | 1371 | 0.23 | |||
41 | B | 1410 | 1353 | 0.03 | |||
42 | B | 1393 | 1336 | 0.07 | |||
43 | B | 1387 | 1331 | 0.39 | |||
44 | B | 1348 | 1293 | 0.42 | |||
45 | B | 1260 | 1209 | 0.89 | |||
46 | B | 1235 | 1185 | 0.71 | |||
47 | B | 1144 | 1098 | 0.06 | |||
48 | B | 1063 | 1020 | 1.30 | |||
49 | B | 1022 | 980 | 0.65 | |||
50 | B | 979 | 940 | 3.01 | |||
51 | B | 880 | 844 | 1.39 | |||
52 | B | 819 | 786 | 5.05 | |||
53 | B | 755 | 724 | 3.06 | |||
54 | B | 498 | 478 | 0.82 | |||
55 | B | 334 | 321 | 0.14 | |||
56 | B | 275 | 264 | 0.33 | |||
57 | B | 118 | 113 | 0.01 |
A | B | C |
---|---|---|
0.10531 | 0.09422 | 0.05754 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.785 |
C2 | 0.749 | 1.067 | 0.957 |
C3 | -0.749 | -1.067 | 0.957 |
C4 | 0.000 | 1.560 | -0.302 |
C5 | 0.000 | -1.560 | -0.302 |
C6 | 0.312 | 0.703 | -1.546 |
C7 | -0.312 | -0.703 | -1.546 |
H8 | -0.727 | 0.499 | 2.441 |
H9 | 0.727 | -0.499 | 2.441 |
H10 | 1.724 | 0.668 | 0.641 |
H11 | -1.724 | -0.668 | 0.641 |
H12 | 0.963 | 1.919 | 1.617 |
H13 | -0.963 | -1.919 | 1.617 |
H14 | 0.311 | 2.592 | -0.515 |
H15 | -0.311 | -2.592 | -0.515 |
H16 | -1.084 | 1.584 | -0.119 |
H17 | 1.084 | -1.584 | -0.119 |
H18 | 1.405 | 0.611 | -1.632 |
H19 | -1.405 | -0.611 | -1.632 |
H20 | -0.034 | 1.233 | -2.446 |
H21 | 0.034 | -1.233 | -2.446 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | H19 | H20 | H21 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5442 | 1.5442 | 2.6051 | 2.6051 | 3.4193 | 3.4193 | 1.0993 | 1.0993 | 2.1740 | 2.1740 | 2.1539 | 2.1539 | 3.4792 | 3.4792 | 2.7035 | 2.7035 | 3.7448 | 3.7448 | 4.4071 | 4.4071 | C2 | 1.5442 | 2.6070 | 1.5455 | 3.0072 | 2.5675 | 3.2446 | 2.1685 | 2.1577 | 1.0992 | 3.0372 | 1.0990 | 3.5047 | 2.1645 | 4.0838 | 2.1873 | 2.8806 | 2.7096 | 3.7630 | 3.4959 | 4.1692 | C3 | 1.5442 | 2.6070 | 3.0072 | 1.5455 | 3.2446 | 2.5675 | 2.1577 | 2.1685 | 3.0372 | 1.0992 | 3.5047 | 1.0990 | 4.0838 | 2.1645 | 2.8806 | 2.1873 | 3.7630 | 2.7096 | 4.1692 | 3.4959 | C4 | 2.6051 | 1.5455 | 3.0072 | 3.1192 | 1.5431 | 2.6013 | 3.0290 | 3.5058 | 2.1571 | 2.9703 | 2.1765 | 4.0879 | 1.0992 | 4.1686 | 1.0991 | 3.3304 | 2.1552 | 2.9080 | 2.1691 | 3.5213 | C5 | 2.6051 | 3.0072 | 1.5455 | 3.1192 | 2.6013 | 1.5431 | 3.5058 | 3.0290 | 2.9703 | 2.1571 | 4.0879 | 2.1765 | 4.1686 | 1.0992 | 3.3304 | 1.0991 | 2.9080 | 2.1552 | 3.5213 | 2.1691 | C6 | 3.4193 | 2.5675 | 3.2446 | 1.5431 | 2.6013 | 1.5385 | 4.1259 | 4.1857 | 2.6035 | 3.2879 | 3.4511 | 4.3023 | 2.1523 | 3.5085 | 2.1825 | 2.8045 | 1.1004 | 2.1644 | 1.0999 | 2.1531 | C7 | 3.4193 | 3.2446 | 2.5675 | 2.6013 | 1.5431 | 1.5385 | 4.1857 | 4.1259 | 3.2879 | 2.6035 | 4.3023 | 3.4511 | 3.5085 | 2.1523 | 2.8045 | 2.1825 | 2.1644 | 1.1004 | 2.1531 | 1.0999 | H8 | 1.0993 | 2.1685 | 2.1577 | 3.0290 | 3.5058 | 4.1259 | 4.1857 | 1.7639 | 3.0453 | 2.3659 | 2.3560 | 2.5662 | 3.7676 | 4.2974 | 2.8032 | 3.7648 | 4.5988 | 4.2759 | 4.9901 | 5.2406 | H9 | 1.0993 | 2.1577 | 2.1685 | 3.5058 | 3.0290 | 4.1857 | 4.1259 | 1.7639 | 2.3659 | 3.0453 | 2.5662 | 2.3560 | 4.2974 | 3.7676 | 3.7648 | 2.8032 | 4.2759 | 4.5988 | 5.2406 | 4.9901 | H10 | 2.1740 | 1.0992 | 3.0372 | 2.1571 | 2.9703 | 2.6035 | 3.2879 | 3.0453 | 2.3659 | 3.6971 | 1.7595 | 3.8555 | 2.6515 | 4.0133 | 3.0489 | 2.4620 | 2.2957 | 4.0735 | 3.5967 | 3.9999 | H11 | 2.1740 | 3.0372 | 1.0992 | 2.9703 | 2.1571 | 3.2879 | 2.6035 | 2.3659 | 3.0453 | 3.6971 | 3.8555 | 1.7595 | 4.0133 | 2.6515 | 2.4620 | 3.0489 | 4.0735 | 2.2957 | 3.9999 | 3.5967 | H12 | 2.1539 | 1.0990 | 3.5047 | 2.1765 | 4.0879 | 3.4511 | 4.3023 | 2.3560 | 2.5662 | 1.7595 | 3.8555 | 4.2946 | 2.3285 | 5.1497 | 2.7043 | 3.9119 | 3.5302 | 4.7504 | 4.2390 | 5.2257 | H13 | 2.1539 | 3.5047 | 1.0990 | 4.0879 | 2.1765 | 4.3023 | 3.4511 | 2.5662 | 2.3560 | 3.8555 | 1.7595 | 4.2946 | 5.1497 | 2.3285 | 3.9119 | 2.7043 | 4.7504 | 3.5302 | 5.2257 | 4.2390 | H14 | 3.4792 | 2.1645 | 4.0838 | 1.0992 | 4.1686 | 2.1523 | 3.5085 | 3.7676 | 4.2974 | 2.6515 | 4.0133 | 2.3285 | 5.1497 | 5.2211 | 1.7658 | 4.2654 | 2.5237 | 3.8018 | 2.3860 | 4.2940 | H15 | 3.4792 | 4.0838 | 2.1645 | 4.1686 | 1.0992 | 3.5085 | 2.1523 | 4.2974 | 3.7676 | 4.0133 | 2.6515 | 5.1497 | 2.3285 | 5.2211 | 4.2654 | 1.7658 | 3.8018 | 2.5237 | 4.2940 | 2.3860 | H16 | 2.7035 | 2.1873 | 2.8806 | 1.0991 | 3.3304 | 2.1825 | 2.8045 | 2.8032 | 3.7648 | 3.0489 | 2.4620 | 2.7043 | 3.9119 | 1.7658 | 4.2654 | 3.8388 | 3.0711 | 2.6855 | 2.5767 | 3.8214 | H17 | 2.7035 | 2.8806 | 2.1873 | 3.3304 | 1.0991 | 2.8045 | 2.1825 | 3.7648 | 2.8032 | 2.4620 | 3.0489 | 3.9119 | 2.7043 | 4.2654 | 1.7658 | 3.8388 | 2.6855 | 3.0711 | 3.8214 | 2.5767 | H18 | 3.7448 | 2.7096 | 3.7630 | 2.1552 | 2.9080 | 1.1004 | 2.1644 | 4.5988 | 4.2759 | 2.2957 | 4.0735 | 3.5302 | 4.7504 | 2.5237 | 3.8018 | 3.0711 | 2.6855 | 3.0651 | 1.7669 | 2.4383 | H19 | 3.7448 | 3.7630 | 2.7096 | 2.9080 | 2.1552 | 2.1644 | 1.1004 | 4.2759 | 4.5988 | 4.0735 | 2.2957 | 4.7504 | 3.5302 | 3.8018 | 2.5237 | 2.6855 | 3.0711 | 3.0651 | 2.4383 | 1.7669 | H20 | 4.4071 | 3.4959 | 4.1692 | 2.1691 | 3.5213 | 1.0999 | 2.1531 | 4.9901 | 5.2406 | 3.5967 | 3.9999 | 4.2390 | 5.2257 | 2.3860 | 4.2940 | 2.5767 | 3.8214 | 1.7669 | 2.4383 | 2.4678 | H21 | 4.4071 | 4.1692 | 3.4959 | 3.5213 | 2.1691 | 2.1531 | 1.0999 | 5.2406 | 4.9901 | 3.9999 | 3.5967 | 5.2257 | 4.2390 | 4.2940 | 2.3860 | 3.8214 | 2.5767 | 2.4383 | 1.7669 | 2.4678 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 114.949 | C1 | C2 | H10 | 109.507 | |
C1 | C2 | H12 | 107.967 | C1 | C3 | C5 | 114.949 | |
C1 | C3 | H11 | 109.507 | C1 | C3 | H13 | 107.967 | |
C2 | C1 | C3 | 115.161 | C2 | C1 | H8 | 109.081 | |
C2 | C1 | H9 | 108.245 | C2 | C4 | C6 | 112.458 | |
C2 | C4 | H14 | 108.680 | C2 | C4 | H16 | 110.460 | |
C3 | C1 | H8 | 108.245 | C3 | C1 | H9 | 109.081 | |
C3 | C5 | C7 | 112.458 | C3 | C5 | H15 | 108.680 | |
C3 | C5 | H17 | 110.460 | C4 | C2 | H10 | 108.115 | |
C4 | C2 | H12 | 109.622 | C4 | C6 | C7 | 115.161 | |
C4 | C6 | H18 | 108.060 | C4 | C6 | H20 | 109.158 | |
C5 | C3 | H11 | 108.115 | C5 | C3 | H13 | 109.622 | |
C5 | C7 | C6 | 115.161 | C5 | C7 | H19 | 108.060 | |
C5 | C7 | H21 | 109.158 | C6 | C4 | H14 | 107.905 | |
C6 | C4 | H16 | 110.251 | C6 | C7 | H19 | 109.078 | |
C6 | C7 | H21 | 108.236 | C7 | C5 | H15 | 107.905 | |
C7 | C5 | H17 | 110.251 | C7 | C6 | H18 | 109.078 | |
C7 | C6 | H20 | 108.236 | H8 | C1 | H9 | 106.708 | |
H10 | C2 | H12 | 106.345 | H11 | C3 | H13 | 106.345 | |
H14 | C4 | H16 | 106.883 | H15 | C5 | H17 | 106.883 | |
H18 | C6 | H20 | 106.840 | H19 | C7 | H21 | 106.840 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.411 | |||
2 | C | -0.415 | |||
3 | C | -0.415 | |||
4 | C | -0.421 | |||
5 | C | -0.421 | |||
6 | C | -0.406 | |||
7 | C | -0.406 | |||
8 | H | 0.207 | |||
9 | H | 0.207 | |||
10 | H | 0.206 | |||
11 | H | 0.206 | |||
12 | H | 0.210 | |||
13 | H | 0.210 | |||
14 | H | 0.210 | |||
15 | H | 0.210 | |||
16 | H | 0.206 | |||
17 | H | 0.206 | |||
18 | H | 0.203 | |||
19 | H | 0.203 | |||
20 | H | 0.206 | |||
21 | H | 0.206 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.002 | 0.002 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.099 | 0.355 | 0.000 |
y | 0.355 | 10.364 | 0.000 |
z | 0.000 | 0.000 | 10.649 |
<r2> | 227.605 |
---|---|
(<r2>)1/2 | 15.087 |