Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -269.857127 |
Energy at 298.15K | -269.866281 |
Nuclear repulsion energy | 283.785394 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3175 | 3158 | 8.39 | |||
2 | A1 | 3082 | 3065 | 9.40 | |||
3 | A1 | 3004 | 2987 | 36.84 | |||
4 | A1 | 1586 | 1577 | 0.14 | |||
5 | A1 | 1493 | 1485 | 0.41 | |||
6 | A1 | 1221 | 1214 | 3.39 | |||
7 | A1 | 1119 | 1112 | 0.18 | |||
8 | A1 | 927 | 922 | 2.93 | |||
9 | A1 | 846 | 841 | 10.59 | |||
10 | A1 | 771 | 766 | 4.66 | |||
11 | A1 | 731 | 727 | 48.10 | |||
12 | A1 | 422 | 420 | 5.72 | |||
13 | A2 | 3143 | 3126 | 0.00 | |||
14 | A2 | 1273 | 1266 | 0.00 | |||
15 | A2 | 1244 | 1237 | 0.00 | |||
16 | A2 | 1133 | 1127 | 0.00 | |||
17 | A2 | 901 | 896 | 0.00 | |||
18 | A2 | 852 | 848 | 0.00 | |||
19 | A2 | 717 | 713 | 0.00 | |||
20 | A2 | 442 | 440 | 0.00 | |||
21 | B1 | 3171 | 3154 | 26.04 | |||
22 | B1 | 3069 | 3052 | 32.96 | |||
23 | B1 | 1551 | 1542 | 4.22 | |||
24 | B1 | 1202 | 1196 | 2.84 | |||
25 | B1 | 1081 | 1075 | 0.05 | |||
26 | B1 | 1017 | 1012 | 0.90 | |||
27 | B1 | 835 | 831 | 3.03 | |||
28 | B1 | 654 | 650 | 34.49 | |||
29 | B1 | 489 | 487 | 7.64 | |||
30 | B2 | 3145 | 3128 | 13.05 | |||
31 | B2 | 3078 | 3061 | 45.97 | |||
32 | B2 | 1316 | 1308 | 21.82 | |||
33 | B2 | 1266 | 1259 | 0.57 | |||
34 | B2 | 1139 | 1132 | 0.89 | |||
35 | B2 | 946 | 941 | 0.15 | |||
36 | B2 | 923 | 918 | 3.47 | |||
37 | B2 | 855 | 850 | 0.79 | |||
38 | B2 | 772 | 768 | 5.56 | |||
39 | B2 | 533 | 530 | 1.36 |
A | B | C |
---|---|---|
0.13857 | 0.11695 | 0.10368 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.383 |
C2 | 0.000 | 1.143 | 0.282 |
C3 | 0.000 | -1.143 | 0.282 |
C4 | 1.255 | 0.673 | -0.532 |
C5 | 1.255 | -0.673 | -0.532 |
C6 | -1.255 | 0.673 | -0.532 |
C7 | -1.255 | -0.673 | -0.532 |
H8 | -0.913 | 0.000 | 1.998 |
H9 | 0.913 | 0.000 | 1.998 |
H10 | 0.000 | 2.183 | 0.622 |
H11 | 0.000 | -2.183 | 0.622 |
H12 | 1.944 | 1.348 | -1.036 |
H13 | 1.944 | -1.348 | -1.036 |
H14 | -1.944 | 1.348 | -1.036 |
H15 | -1.944 | -1.348 | -1.036 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5870 | 1.5870 | 2.3870 | 2.3870 | 2.3870 | 2.3870 | 1.1002 | 1.1002 | 2.3121 | 2.3121 | 3.3838 | 3.3838 | 3.3838 | 3.3838 | C2 | 1.5870 | 2.2856 | 1.5681 | 2.3532 | 1.5681 | 2.3532 | 2.2544 | 2.2544 | 1.0949 | 3.3436 | 2.3579 | 3.4237 | 2.3579 | 3.4237 | C3 | 1.5870 | 2.2856 | 2.3532 | 1.5681 | 2.3532 | 1.5681 | 2.2544 | 2.2544 | 3.3436 | 1.0949 | 3.4237 | 2.3579 | 3.4237 | 2.3579 | C4 | 2.3870 | 1.5681 | 2.3532 | 1.3469 | 2.5104 | 2.8489 | 3.3991 | 2.6404 | 2.2780 | 3.3273 | 1.0879 | 2.1942 | 3.3083 | 3.8179 | C5 | 2.3870 | 2.3532 | 1.5681 | 1.3469 | 2.8489 | 2.5104 | 3.3991 | 2.6404 | 3.3273 | 2.2780 | 2.1942 | 1.0879 | 3.8179 | 3.3083 | C6 | 2.3870 | 1.5681 | 2.3532 | 2.5104 | 2.8489 | 1.3469 | 2.6404 | 3.3991 | 2.2780 | 3.3273 | 3.3083 | 3.8179 | 1.0879 | 2.1942 | C7 | 2.3870 | 2.3532 | 1.5681 | 2.8489 | 2.5104 | 1.3469 | 2.6404 | 3.3991 | 3.3273 | 2.2780 | 3.8179 | 3.3083 | 2.1942 | 1.0879 | H8 | 1.1002 | 2.2544 | 2.2544 | 3.3991 | 3.3991 | 2.6404 | 2.6404 | 1.8252 | 2.7370 | 2.7370 | 4.3798 | 4.3798 | 3.4764 | 3.4764 | H9 | 1.1002 | 2.2544 | 2.2544 | 2.6404 | 2.6404 | 3.3991 | 3.3991 | 1.8252 | 2.7370 | 2.7370 | 3.4764 | 3.4764 | 4.3798 | 4.3798 | H10 | 2.3121 | 1.0949 | 3.3436 | 2.2780 | 3.3273 | 2.2780 | 3.3273 | 2.7370 | 2.7370 | 4.3668 | 2.6887 | 4.3591 | 2.6887 | 4.3591 | H11 | 2.3121 | 3.3436 | 1.0949 | 3.3273 | 2.2780 | 3.3273 | 2.2780 | 2.7370 | 2.7370 | 4.3668 | 4.3591 | 2.6887 | 4.3591 | 2.6887 | H12 | 3.3838 | 2.3579 | 3.4237 | 1.0879 | 2.1942 | 3.3083 | 3.8179 | 4.3798 | 3.4764 | 2.6887 | 4.3591 | 2.6960 | 3.8884 | 4.7316 | H13 | 3.3838 | 3.4237 | 2.3579 | 2.1942 | 1.0879 | 3.8179 | 3.3083 | 4.3798 | 3.4764 | 4.3591 | 2.6887 | 2.6960 | 4.7316 | 3.8884 | H14 | 3.3838 | 2.3579 | 3.4237 | 3.3083 | 3.8179 | 1.0879 | 2.1942 | 3.4764 | 4.3798 | 2.6887 | 4.3591 | 3.8884 | 4.7316 | 2.6960 | H15 | 3.3838 | 3.4237 | 2.3579 | 3.8179 | 3.3083 | 2.1942 | 1.0879 | 3.4764 | 4.3798 | 4.3591 | 2.6887 | 4.7316 | 3.8884 | 2.6960 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 98.323 | C1 | C2 | C6 | 98.323 | |
C1 | C2 | H10 | 117.945 | C1 | C3 | C5 | 98.323 | |
C1 | C3 | C7 | 98.323 | C1 | C3 | H11 | 117.945 | |
C2 | C1 | C3 | 92.128 | C2 | C1 | H8 | 112.803 | |
C2 | C1 | H9 | 112.803 | C2 | C4 | C5 | 107.417 | |
C2 | C4 | H12 | 124.184 | C2 | C6 | C7 | 107.417 | |
C2 | C6 | H14 | 124.184 | C3 | C1 | H8 | 112.803 | |
C3 | C1 | H9 | 112.803 | C3 | C5 | C4 | 107.417 | |
C3 | C5 | H13 | 124.184 | C3 | C7 | C6 | 107.417 | |
C3 | C7 | H15 | 124.184 | C4 | C2 | C6 | 106.350 | |
C4 | C2 | H10 | 116.485 | C4 | C5 | H13 | 128.318 | |
C5 | C3 | C7 | 106.350 | C5 | C3 | H11 | 116.485 | |
C5 | C4 | H12 | 128.318 | C6 | C2 | H10 | 116.485 | |
C6 | C7 | H15 | 128.318 | C7 | C3 | H11 | 116.485 | |
C7 | C6 | H14 | 128.318 | H8 | C1 | H9 | 112.086 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.232 | |||
2 | C | -0.353 | |||
3 | C | -0.353 | |||
4 | C | -0.084 | |||
5 | C | -0.084 | |||
6 | C | -0.084 | |||
7 | C | -0.084 | |||
8 | H | 0.177 | |||
9 | H | 0.177 | |||
10 | H | 0.148 | |||
11 | H | 0.148 | |||
12 | H | 0.156 | |||
13 | H | 0.156 | |||
14 | H | 0.156 | |||
15 | H | 0.156 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.008 | 0.008 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.748 | 0.000 | 0.000 |
y | 0.000 | 10.319 | 0.000 |
z | 0.000 | 0.000 | 7.149 |
<r2> | 155.992 |
---|---|
(<r2>)1/2 | 12.490 |