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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -234.594584 |
Energy at 298.15K | -234.604046 |
Nuclear repulsion energy | 209.337918 |
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' | 3178 | 3055 | 106.63 | |||
2 | A' | 3169 | 3046 | 3.78 | |||
3 | A' | 3149 | 3027 | 28.21 | |||
4 | A' | 3146 | 3024 | 16.64 | |||
5 | A' | 3135 | 3013 | 1.18 | |||
6 | A' | 3124 | 3003 | 10.22 | |||
7 | A' | 3027 | 2910 | 39.49 | |||
8 | A' | 3021 | 2904 | 51.45 | |||
9 | A' | 1725 | 1659 | 3.82 | |||
10 | A' | 1677 | 1612 | 3.40 | |||
11 | A' | 1517 | 1458 | 12.62 | |||
12 | A' | 1514 | 1455 | 24.46 | |||
13 | A' | 1450 | 1394 | 12.92 | |||
14 | A' | 1442 | 1386 | 3.67 | |||
15 | A' | 1437 | 1381 | 6.32 | |||
16 | A' | 1345 | 1293 | 1.65 | |||
17 | A' | 1324 | 1273 | 0.74 | |||
18 | A' | 1294 | 1243 | 1.25 | |||
19 | A' | 1191 | 1145 | 0.65 | |||
20 | A' | 1116 | 1072 | 0.73 | |||
21 | A' | 1067 | 1026 | 0.58 | |||
22 | A' | 949 | 912 | 33.68 | |||
23 | A' | 931 | 895 | 8.45 | |||
24 | A' | 605 | 581 | 6.61 | |||
25 | A' | 466 | 448 | 0.19 | |||
26 | A' | 320 | 307 | 1.98 | |||
27 | A' | 151 | 145 | 0.52 | |||
28 | A" | 3089 | 2969 | 35.32 | |||
29 | A" | 3086 | 2967 | 33.70 | |||
30 | A" | 1512 | 1453 | 14.37 | |||
31 | A" | 1506 | 1448 | 12.06 | |||
32 | A" | 1082 | 1040 | 0.17 | |||
33 | A" | 1077 | 1035 | 0.15 | |||
34 | A" | 1042 | 1002 | 25.05 | |||
35 | A" | 998 | 960 | 36.63 | |||
36 | A" | 870 | 836 | 23.97 | |||
37 | A" | 747 | 718 | 28.26 | |||
38 | A" | 452 | 434 | 6.33 | |||
39 | A" | 205 | 197 | 0.59 | |||
40 | A" | 202 | 194 | 1.25 | |||
41 | A" | 124 | 120 | 0.22 | |||
42 | A" | 104 | 100 | 1.65 |
A | B | C |
---|---|---|
0.36682 | 0.04790 | 0.04305 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.272 | 2.997 | 0.000 |
H2 | 1.351 | 2.799 | 0.000 |
H3 | 0.038 | 3.610 | 0.883 |
H4 | 0.038 | 3.610 | -0.883 |
C5 | 1.068 | -2.514 | 0.000 |
H6 | 1.787 | -1.689 | 0.000 |
H7 | 1.270 | -3.139 | -0.883 |
H8 | 1.270 | -3.139 | 0.883 |
C9 | -0.368 | -2.040 | 0.000 |
H10 | -1.118 | -2.834 | 0.000 |
C11 | -0.814 | -0.755 | 0.000 |
H12 | -1.895 | -0.594 | 0.000 |
C13 | 0.000 | 0.464 | 0.000 |
H14 | 1.085 | 0.353 | 0.000 |
C15 | -0.526 | 1.716 | 0.000 |
H16 | -1.614 | 1.825 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | C13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0968 | 1.1003 | 1.1003 | 5.5681 | 4.9250 | 6.2785 | 6.2785 | 5.0775 | 5.9945 | 3.9064 | 4.1939 | 2.5478 | 2.7659 | 1.5094 | 2.2205 | H2 | 1.0968 | 1.7782 | 1.7782 | 5.3205 | 4.5093 | 6.0033 | 6.0033 | 5.1354 | 6.1504 | 4.1618 | 4.6953 | 2.6978 | 2.4602 | 2.1671 | 3.1208 | H3 | 1.1003 | 1.7782 | 1.7657 | 6.2729 | 5.6503 | 7.0842 | 6.8606 | 5.7335 | 6.6067 | 4.5349 | 4.7106 | 3.2684 | 3.5335 | 2.1650 | 2.5876 | H4 | 1.1003 | 1.7782 | 1.7657 | 6.2729 | 5.6503 | 6.8606 | 7.0842 | 5.7335 | 6.6067 | 4.5349 | 4.7106 | 3.2684 | 3.5335 | 2.1650 | 2.5876 | C5 | 5.5681 | 5.3205 | 6.2729 | 6.2729 | 1.0945 | 1.1001 | 1.1001 | 1.5125 | 2.2089 | 2.5759 | 3.5307 | 3.1634 | 2.8673 | 4.5202 | 5.1012 | H6 | 4.9250 | 4.5093 | 5.6503 | 5.6503 | 1.0945 | 1.7741 | 1.7741 | 2.1841 | 3.1226 | 2.7641 | 3.8418 | 2.7981 | 2.1597 | 4.1166 | 4.8909 | H7 | 6.2785 | 6.0033 | 7.0842 | 6.8606 | 1.1001 | 1.7741 | 1.7655 | 2.1613 | 2.5641 | 3.2870 | 4.1563 | 3.9204 | 3.6064 | 5.2508 | 5.8084 | H8 | 6.2785 | 6.0033 | 6.8606 | 7.0842 | 1.1001 | 1.7741 | 1.7655 | 2.1613 | 2.5641 | 3.2870 | 4.1563 | 3.9204 | 3.6064 | 5.2508 | 5.8084 | C9 | 5.0775 | 5.1354 | 5.7335 | 5.7335 | 1.5125 | 2.1841 | 2.1613 | 2.1613 | 1.0919 | 1.3598 | 2.1029 | 2.5307 | 2.8001 | 3.7592 | 4.0610 | H10 | 5.9945 | 6.1504 | 6.6067 | 6.6067 | 2.2089 | 3.1226 | 2.5641 | 2.5641 | 1.0919 | 2.1009 | 2.3715 | 3.4822 | 3.8746 | 4.5884 | 4.6858 | C11 | 3.9064 | 4.1618 | 4.5349 | 4.5349 | 2.5759 | 2.7641 | 3.2870 | 3.2870 | 1.3598 | 2.1009 | 1.0928 | 1.4660 | 2.1992 | 2.4879 | 2.7017 | H12 | 4.1939 | 4.6953 | 4.7106 | 4.7106 | 3.5307 | 3.8418 | 4.1563 | 4.1563 | 2.1029 | 2.3715 | 1.0928 | 2.1700 | 3.1269 | 2.6847 | 2.4351 | C13 | 2.5478 | 2.6978 | 3.2684 | 3.2684 | 3.1634 | 2.7981 | 3.9204 | 3.9204 | 2.5307 | 3.4822 | 1.4660 | 2.1700 | 1.0908 | 1.3581 | 2.1116 | H14 | 2.7659 | 2.4602 | 3.5335 | 3.5335 | 2.8673 | 2.1597 | 3.6064 | 3.6064 | 2.8001 | 3.8746 | 2.1992 | 3.1269 | 1.0908 | 2.1102 | 3.0746 | C15 | 1.5094 | 2.1671 | 2.1650 | 2.1650 | 4.5202 | 4.1166 | 5.2508 | 5.2508 | 3.7592 | 4.5884 | 2.4879 | 2.6847 | 1.3581 | 2.1102 | 1.0935 | H16 | 2.2205 | 3.1208 | 2.5876 | 2.5876 | 5.1012 | 4.8909 | 5.8084 | 5.8084 | 4.0610 | 4.6858 | 2.7017 | 2.4351 | 2.1116 | 3.0746 | 1.0935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C15 | C13 | 125.285 | C1 | C15 | H16 | 116.185 | |
H2 | C1 | H3 | 108.060 | H2 | C1 | H4 | 108.060 | |
H2 | C1 | C15 | 111.526 | H3 | C1 | H4 | 106.716 | |
H3 | C1 | C15 | 111.141 | H4 | C1 | C15 | 111.141 | |
C5 | C9 | H10 | 115.073 | C5 | C9 | C11 | 127.400 | |
H6 | C5 | H7 | 107.871 | H6 | C5 | H8 | 107.871 | |
H6 | C5 | C9 | 112.833 | H7 | C5 | H8 | 106.721 | |
H7 | C5 | C9 | 110.650 | H8 | C5 | C9 | 110.650 | |
C9 | C11 | H12 | 117.646 | C9 | C11 | C13 | 127.125 | |
H10 | C9 | C11 | 117.527 | C11 | C13 | H14 | 117.923 | |
C11 | C13 | C15 | 123.471 | H12 | C11 | C13 | 115.230 | |
C13 | C15 | H16 | 118.530 | H14 | C13 | C15 | 118.605 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.693 | |||
2 | H | 0.207 | |||
3 | H | 0.209 | |||
4 | H | 0.209 | |||
5 | C | -0.691 | |||
6 | H | 0.212 | |||
7 | H | 0.211 | |||
8 | H | 0.211 | |||
9 | C | -0.159 | |||
10 | H | 0.190 | |||
11 | C | -0.167 | |||
12 | H | 0.199 | |||
13 | C | -0.201 | |||
14 | H | 0.213 | |||
15 | C | -0.150 | |||
16 | H | 0.201 |
x | y | z | Total | |
---|---|---|---|---|
0.244 | 0.164 | 0.000 | 0.294 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.362 | -1.427 | 0.000 |
y | -1.427 | 17.407 | 0.000 |
z | 0.000 | 0.000 | 5.600 |
<r2> | 264.145 |
---|---|
(<r2>)1/2 | 16.253 |