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 | -196.355120 |
Energy at 298.15K | -196.348158 |
HF Energy | -196.546375 |
Nuclear repulsion energy | 184.175575 |
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 | 3129 | 3019 | 12.26 | |||
2 | A | 3097 | 2989 | 36.99 | |||
3 | A | 3021 | 2915 | 40.45 | |||
4 | A | 1518 | 1465 | 0.02 | |||
5 | A | 1502 | 1449 | 4.37 | |||
6 | A | 1425 | 1375 | 0.11 | |||
7 | A | 1355 | 1308 | 2.27 | |||
8 | A | 1093 | 1055 | 0.67 | |||
9 | A | 1047 | 1011 | 5.29 | |||
10 | A | 952 | 919 | 9.09 | |||
11 | A | 689 | 665 | 1.11 | |||
12 | A | 347 | 335 | 0.01 | |||
13 | A | 3201 | 3089 | 0.00 | |||
14 | A | 3075 | 2967 | 0.00 | |||
15 | A | 1481 | 1429 | 0.00 | |||
16 | A | 1189 | 1147 | 0.00 | |||
17 | A | 1068 | 1030 | 0.00 | |||
18 | A | 897 | 865 | 0.00 | |||
19 | A | 328 | 317 | 0.00 | |||
20 | A | 214 | 207 | 0.00 | |||
21 | A | 3124 | 3014 | 24.08 | |||
22 | A | 3078 | 2970 | 59.63 | |||
23 | A | 1500 | 1448 | 4.38 | |||
24 | A | 1470 | 1419 | 2.44 | |||
25 | A | 1159 | 1119 | 5.36 | |||
26 | A | 1078 | 1040 | 0.44 | |||
27 | A | 855 | 825 | 5.73 | |||
28 | A | 394 | 380 | 0.74 | |||
29 | A | 242 | 234 | 0.01 | |||
30 | A | 3215 | 3103 | 24.86 | |||
31 | A | 3095 | 2987 | 17.87 | |||
32 | A | 3016 | 2911 | 31.38 | |||
33 | A | 1494 | 1442 | 3.67 | |||
34 | A | 1412 | 1362 | 4.05 | |||
35 | A | 1319 | 1273 | 2.35 | |||
36 | A | 974 | 940 | 0.27 | |||
37 | A | 951 | 917 | 0.28 | |||
38 | A | 787 | 760 | 0.05 | |||
39 | A | 356 | 343 | 0.75 |
A | B | C |
---|---|---|
0.20493 | 0.17259 | 0.12652 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.150 |
C2 | 0.756 | 0.000 | -1.156 |
C3 | -0.756 | 0.000 | -1.156 |
C4 | 0.000 | 1.275 | 0.972 |
C5 | 0.000 | -1.275 | 0.972 |
H6 | 1.266 | 0.910 | -1.456 |
H7 | 1.266 | -0.910 | -1.456 |
H8 | -1.266 | -0.910 | -1.456 |
H9 | -1.266 | 0.910 | -1.456 |
H10 | -0.885 | 1.329 | 1.618 |
H11 | -0.885 | -1.329 | 1.618 |
H12 | 0.885 | -1.329 | 1.618 |
H13 | 0.885 | 1.329 | 1.618 |
H14 | 0.000 | 2.164 | 0.332 |
H15 | 0.000 | -2.164 | 0.332 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5100 | 1.5100 | 1.5166 | 1.5166 | 2.2386 | 2.2386 | 2.2386 | 2.2386 | 2.1685 | 2.1685 | 2.1685 | 2.1685 | 2.1711 | 2.1711 | C2 | 1.5100 | 1.5128 | 2.5936 | 2.5936 | 1.0852 | 1.0852 | 2.2379 | 2.2379 | 3.4866 | 3.4866 | 3.0789 | 3.0789 | 2.7331 | 2.7331 | C3 | 1.5100 | 1.5128 | 2.5936 | 2.5936 | 2.2379 | 2.2379 | 1.0852 | 1.0852 | 3.0789 | 3.0789 | 3.4866 | 3.4866 | 2.7331 | 2.7331 | C4 | 1.5166 | 2.5936 | 2.5936 | 2.5500 | 2.7622 | 3.5030 | 3.5030 | 2.7622 | 1.0967 | 2.8253 | 2.8253 | 1.0967 | 1.0946 | 3.4974 | C5 | 1.5166 | 2.5936 | 2.5936 | 2.5500 | 3.5030 | 2.7622 | 2.7622 | 3.5030 | 2.8253 | 1.0967 | 1.0967 | 2.8253 | 3.4974 | 1.0946 | H6 | 2.2386 | 1.0852 | 2.2379 | 2.7622 | 3.5030 | 1.8201 | 3.1185 | 2.5322 | 3.7747 | 4.3689 | 3.8220 | 3.1255 | 2.5243 | 3.7746 | H7 | 2.2386 | 1.0852 | 2.2379 | 3.5030 | 2.7622 | 1.8201 | 2.5322 | 3.1185 | 4.3689 | 3.7747 | 3.1255 | 3.8220 | 3.7746 | 2.5243 | H8 | 2.2386 | 2.2379 | 1.0852 | 3.5030 | 2.7622 | 3.1185 | 2.5322 | 1.8201 | 3.8220 | 3.1255 | 3.7747 | 4.3689 | 3.7746 | 2.5243 | H9 | 2.2386 | 2.2379 | 1.0852 | 2.7622 | 3.5030 | 2.5322 | 3.1185 | 1.8201 | 3.1255 | 3.8220 | 4.3689 | 3.7747 | 2.5243 | 3.7746 | H10 | 2.1685 | 3.4866 | 3.0789 | 1.0967 | 2.8253 | 3.7747 | 4.3689 | 3.8220 | 3.1255 | 2.6586 | 3.1935 | 1.7692 | 1.7693 | 3.8255 | H11 | 2.1685 | 3.4866 | 3.0789 | 2.8253 | 1.0967 | 4.3689 | 3.7747 | 3.1255 | 3.8220 | 2.6586 | 1.7692 | 3.1935 | 3.8255 | 1.7693 | H12 | 2.1685 | 3.0789 | 3.4866 | 2.8253 | 1.0967 | 3.8220 | 3.1255 | 3.7747 | 4.3689 | 3.1935 | 1.7692 | 2.6586 | 3.8255 | 1.7693 | H13 | 2.1685 | 3.0789 | 3.4866 | 1.0967 | 2.8253 | 3.1255 | 3.8220 | 4.3689 | 3.7747 | 1.7692 | 3.1935 | 2.6586 | 1.7693 | 3.8255 | H14 | 2.1711 | 2.7331 | 2.7331 | 1.0946 | 3.4974 | 2.5243 | 3.7746 | 3.7746 | 2.5243 | 1.7693 | 3.8255 | 3.8255 | 1.7693 | 4.3270 | H15 | 2.1711 | 2.7331 | 2.7331 | 3.4974 | 1.0946 | 3.7746 | 2.5243 | 2.5243 | 3.7746 | 3.8255 | 1.7693 | 1.7693 | 3.8255 | 4.3270 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 59.917 | C1 | C2 | H6 | 118.366 | |
C1 | C2 | H7 | 118.366 | C1 | C3 | C2 | 59.917 | |
C1 | C3 | H8 | 118.366 | C1 | C3 | H9 | 118.366 | |
C1 | C4 | H10 | 111.064 | C1 | C4 | H13 | 111.064 | |
C1 | C4 | H14 | 111.379 | C1 | C5 | H11 | 111.064 | |
C1 | C5 | H12 | 111.064 | C1 | C5 | H15 | 111.379 | |
C2 | C1 | C3 | 60.166 | C2 | C1 | C4 | 118.029 | |
C2 | C1 | C5 | 118.029 | C2 | C3 | H8 | 118.050 | |
C2 | C3 | H9 | 118.050 | C3 | C1 | C4 | 118.029 | |
C3 | C1 | C5 | 118.029 | C3 | C2 | H6 | 118.050 | |
C3 | C2 | H7 | 118.050 | C4 | C1 | C5 | 114.215 | |
H6 | C2 | H7 | 113.870 | H8 | C3 | H9 | 113.870 | |
H10 | C4 | H13 | 107.652 | H10 | C4 | H14 | 107.756 | |
H11 | C5 | H12 | 107.652 | H11 | C5 | H15 | 107.756 | |
H12 | C5 | H15 | 107.756 | H13 | C4 | H14 | 107.756 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.391 | |||
2 | C | -0.293 | |||
3 | C | -0.293 | |||
4 | C | -0.447 | |||
5 | C | -0.447 | |||
6 | H | 0.106 | |||
7 | H | 0.106 | |||
8 | H | 0.106 | |||
9 | H | 0.106 | |||
10 | H | 0.112 | |||
11 | H | 0.112 | |||
12 | H | 0.112 | |||
13 | H | 0.112 | |||
14 | H | 0.110 | |||
15 | H | 0.110 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.107 | 0.107 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 122.985 |
---|---|
(<r2>)1/2 | 11.090 |