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 | -347.599192 |
Energy at 298.15K | -347.607688 |
HF Energy | -347.599192 |
Nuclear repulsion energy | 395.972859 |
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' | 3268 | 3120 | 17.51 | |||
2 | A' | 3244 | 3097 | 5.19 | |||
3 | A' | 3239 | 3092 | 25.28 | |||
4 | A' | 3226 | 3080 | 30.85 | |||
5 | A' | 3215 | 3070 | 2.99 | |||
6 | A' | 3209 | 3064 | 4.28 | |||
7 | A' | 3066 | 2928 | 11.84 | |||
8 | A' | 1697 | 1621 | 2.52 | |||
9 | A' | 1685 | 1609 | 0.27 | |||
10 | A' | 1650 | 1575 | 0.30 | |||
11 | A' | 1523 | 1454 | 11.07 | |||
12 | A' | 1519 | 1450 | 5.29 | |||
13 | A' | 1462 | 1395 | 8.86 | |||
14 | A' | 1428 | 1363 | 1.41 | |||
15 | A' | 1376 | 1314 | 3.41 | |||
16 | A' | 1336 | 1276 | 0.12 | |||
17 | A' | 1273 | 1216 | 2.10 | |||
18 | A' | 1253 | 1196 | 2.67 | |||
19 | A' | 1199 | 1145 | 1.16 | |||
20 | A' | 1190 | 1136 | 0.03 | |||
21 | A' | 1147 | 1095 | 0.41 | |||
22 | A' | 1099 | 1049 | 0.99 | |||
23 | A' | 1064 | 1015 | 3.09 | |||
24 | A' | 983 | 939 | 8.83 | |||
25 | A' | 874 | 835 | 2.69 | |||
26 | A' | 847 | 809 | 1.20 | |||
27 | A' | 745 | 712 | 2.91 | |||
28 | A' | 598 | 571 | 1.64 | |||
29 | A' | 542 | 518 | 0.18 | |||
30 | A' | 386 | 369 | 1.23 | |||
31 | A" | 3099 | 2959 | 9.06 | |||
32 | A" | 1157 | 1104 | 1.65 | |||
33 | A" | 992 | 947 | 0.11 | |||
34 | A" | 969 | 925 | 1.30 | |||
35 | A" | 962 | 919 | 1.13 | |||
36 | A" | 940 | 897 | 3.92 | |||
37 | A" | 881 | 841 | 0.29 | |||
38 | A" | 791 | 756 | 52.19 | |||
39 | A" | 739 | 706 | 13.07 | |||
40 | A" | 713 | 681 | 13.84 | |||
41 | A" | 563 | 537 | 3.98 | |||
42 | A" | 427 | 408 | 6.46 | |||
43 | A" | 394 | 376 | 4.72 | |||
44 | A" | 212 | 203 | 3.35 | |||
45 | A" | 197 | 188 | 0.27 |
A | B | C |
---|---|---|
0.12721 | 0.05312 | 0.03773 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.274 | -0.016 | 0.000 |
C2 | -1.849 | -1.342 | 0.000 |
C3 | -0.493 | -1.655 | 0.000 |
C4 | -1.349 | 1.027 | 0.000 |
C5 | 0.000 | 0.721 | 0.000 |
C6 | 0.431 | -0.615 | 0.000 |
C7 | 1.890 | -0.619 | 0.000 |
C8 | 2.345 | 0.644 | 0.000 |
C9 | 1.204 | 1.618 | 0.000 |
H10 | -3.335 | 0.207 | 0.000 |
H11 | -2.583 | -2.140 | 0.000 |
H12 | -0.166 | -2.689 | 0.000 |
H13 | -1.688 | 2.058 | 0.000 |
H14 | 2.499 | -1.515 | 0.000 |
H15 | 3.384 | 0.946 | 0.000 |
H16 | 1.230 | 2.277 | 0.877 |
H17 | 1.230 | 2.277 | -0.877 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3923 | 2.4202 | 1.3939 | 2.3906 | 2.7706 | 4.2076 | 4.6655 | 3.8432 | 1.0845 | 2.1463 | 3.4042 | 2.1550 | 5.0025 | 5.7393 | 4.2784 | 4.2784 | C2 | 1.3923 | 1.3914 | 2.4206 | 2.7701 | 2.3925 | 3.8080 | 4.6396 | 4.2525 | 2.1468 | 1.0846 | 2.1555 | 3.4033 | 4.3507 | 5.7110 | 4.8314 | 4.8314 | C3 | 2.4202 | 1.3914 | 2.8145 | 2.4264 | 1.3904 | 2.5983 | 3.6515 | 3.6869 | 3.3978 | 2.1458 | 1.0850 | 3.9000 | 2.9947 | 4.6685 | 4.3812 | 4.3812 | C4 | 1.3939 | 2.4206 | 2.8145 | 1.3831 | 2.4216 | 3.6331 | 3.7134 | 2.6209 | 2.1489 | 3.3986 | 3.8995 | 1.0855 | 4.6113 | 4.7335 | 2.9971 | 2.9971 | C5 | 2.3906 | 2.7701 | 2.4264 | 1.3831 | 1.4044 | 2.3170 | 2.3459 | 1.5018 | 3.3748 | 3.8547 | 3.4145 | 2.1531 | 3.3532 | 3.3914 | 2.1685 | 2.1685 | C6 | 2.7706 | 2.3925 | 1.3904 | 2.4216 | 1.4044 | 1.4592 | 2.2907 | 2.3640 | 3.8550 | 3.3776 | 2.1581 | 3.4111 | 2.2549 | 3.3406 | 3.1264 | 3.1264 | C7 | 4.2076 | 3.8080 | 2.5983 | 3.6331 | 2.3170 | 1.4592 | 1.3420 | 2.3402 | 5.2903 | 4.7247 | 2.9179 | 4.4686 | 1.0832 | 2.1639 | 3.0972 | 3.0972 | C8 | 4.6655 | 4.6396 | 3.6515 | 3.7134 | 2.3459 | 2.2907 | 1.3420 | 1.5002 | 5.6968 | 5.6596 | 4.1728 | 4.2734 | 2.1642 | 1.0825 | 2.1634 | 2.1634 | C9 | 3.8432 | 4.2525 | 3.6869 | 2.6209 | 1.5018 | 2.3640 | 2.3402 | 1.5002 | 4.7541 | 5.3357 | 4.5204 | 2.9255 | 3.3903 | 2.2809 | 1.0971 | 1.0971 | H10 | 1.0845 | 2.1468 | 3.3978 | 2.1489 | 3.3748 | 3.8550 | 5.2903 | 5.6968 | 4.7541 | 2.4645 | 4.2931 | 2.4778 | 6.0828 | 6.7599 | 5.0887 | 5.0887 | H11 | 2.1463 | 1.0846 | 2.1458 | 3.3986 | 3.8547 | 3.3776 | 4.7247 | 5.6596 | 5.3357 | 2.4645 | 2.4785 | 4.2921 | 5.1199 | 6.7180 | 5.9006 | 5.9006 | H12 | 3.4042 | 2.1555 | 1.0850 | 3.8995 | 3.4145 | 2.1581 | 2.9179 | 4.1728 | 4.5204 | 4.2931 | 2.4785 | 4.9849 | 2.9120 | 5.0815 | 5.2328 | 5.2328 | H13 | 2.1550 | 3.4033 | 3.9000 | 1.0855 | 2.1531 | 3.4111 | 4.4686 | 4.2734 | 2.9255 | 2.4778 | 4.2921 | 4.9849 | 5.5039 | 5.1923 | 3.0546 | 3.0546 | H14 | 5.0025 | 4.3507 | 2.9947 | 4.6113 | 3.3532 | 2.2549 | 1.0832 | 2.1642 | 3.3903 | 6.0828 | 5.1199 | 2.9120 | 5.5039 | 2.6160 | 4.0939 | 4.0939 | H15 | 5.7393 | 5.7110 | 4.6685 | 4.7335 | 3.3914 | 3.3406 | 2.1639 | 1.0825 | 2.2809 | 6.7599 | 6.7180 | 5.0815 | 5.1923 | 2.6160 | 2.6796 | 2.6796 | H16 | 4.2784 | 4.8314 | 4.3812 | 2.9971 | 2.1685 | 3.1264 | 3.0972 | 2.1634 | 1.0971 | 5.0887 | 5.9006 | 5.2328 | 3.0546 | 4.0939 | 2.6796 | 1.7538 | H17 | 4.2784 | 4.8314 | 4.3812 | 2.9971 | 2.1685 | 3.1264 | 3.0972 | 2.1634 | 1.0971 | 5.0887 | 5.9006 | 5.2328 | 3.0546 | 4.0939 | 2.6796 | 1.7538 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.781 | C1 | C2 | H11 | 119.591 | |
C1 | C4 | C5 | 118.824 | C1 | C4 | H13 | 120.215 | |
C2 | C1 | C4 | 120.629 | C2 | C1 | H10 | 119.653 | |
C2 | C3 | C6 | 118.646 | C2 | C3 | H12 | 120.514 | |
C3 | C2 | H11 | 119.628 | C3 | C6 | C5 | 120.494 | |
C3 | C6 | C7 | 131.497 | C4 | C1 | H10 | 119.717 | |
C4 | C5 | C6 | 120.625 | C4 | C5 | C9 | 130.556 | |
C5 | C4 | H13 | 120.960 | C5 | C6 | C7 | 108.009 | |
C5 | C9 | C8 | 102.787 | C5 | C9 | H16 | 112.169 | |
C5 | C9 | H17 | 112.169 | C6 | C3 | H12 | 120.840 | |
C6 | C5 | C9 | 108.818 | C6 | C7 | C8 | 109.657 | |
C6 | C7 | H14 | 124.318 | C7 | C8 | C9 | 110.728 | |
C7 | C8 | H15 | 126.044 | C8 | C7 | H14 | 126.025 | |
C8 | C9 | H16 | 111.871 | C8 | C9 | H17 | 111.871 | |
C9 | C8 | H15 | 123.228 | H16 | C9 | H17 | 106.134 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.167 | |||
2 | C | -0.164 | |||
3 | C | -0.201 | |||
4 | C | -0.195 | |||
5 | C | 0.057 | |||
6 | C | 0.076 | |||
7 | C | -0.139 | |||
8 | C | -0.176 | |||
9 | C | -0.405 | |||
10 | H | 0.153 | |||
11 | H | 0.153 | |||
12 | H | 0.154 | |||
13 | H | 0.151 | |||
14 | H | 0.157 | |||
15 | H | 0.159 | |||
16 | H | 0.194 | |||
17 | H | 0.194 |
x | y | z | Total | |
---|---|---|---|---|
0.417 | 0.546 | 0.000 | 0.687 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.555 | 1.624 | 0.000 |
y | 1.624 | 15.080 | 0.000 |
z | 0.000 | 0.000 | 5.303 |
<r2> | 291.005 |
---|---|
(<r2>)1/2 | 17.059 |